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 3kg9_1_B DATA FIRST_RESID 962 DATA SEQUENCE LHPLLGEKLN LARIENQHHF QSYLTAESPA YLSQHQVFNK VLFPATGYLE DATA SEQUENCE IAAAVGKNLL TTGEQVVVSD VTIVRGLVIP ETDIKTVQTV ISTLENNSYK DATA SEQUENCE LEIFSTSEGX XXXXNQWTLH AEGKIFLDXX XXXKAKIDLE QYQRECSQVI DATA SEQUENCE DIQQHYQQFK SRGIDYGNSF QGIKQLWKGQ GKALGKIALP EEIAGQATDY DATA SEQUENCE QLHPALLDAA LQILGHAIGN TETDDKAYLP VGIDKLKQYR QTITQVWAIV DATA SEQUENCE EIPENTLKGS IKLVDNQGSL LAEIEGLRVT ATTADALLK 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 962 L HA 0.000 nan 4.340 nan 0.000 0.249 962 L C 0.000 176.870 176.870 -0.000 0.000 1.165 962 L CA 0.000 54.860 54.840 0.034 0.000 0.813 962 L CB 0.000 42.090 42.059 0.052 0.000 0.961 963 H N 4.644 123.664 119.070 -0.082 0.000 2.928 963 H HA 0.132 4.688 4.556 -0.000 0.000 0.338 963 H C -1.781 173.471 175.328 -0.127 0.000 1.047 963 H CA -0.716 55.238 56.048 -0.156 0.000 1.435 963 H CB 1.576 31.241 29.762 -0.160 0.000 1.428 963 H HN 0.373 nan 8.280 nan 0.000 0.590 964 P HA -0.090 nan 4.420 nan 0.000 0.220 964 P C 1.309 178.642 177.300 0.055 0.000 1.148 964 P CA 1.067 64.060 63.100 -0.178 0.000 0.803 964 P CB 0.342 31.892 31.700 -0.250 0.000 0.782 965 L N -2.482 118.897 121.223 0.259 0.000 2.388 965 L HA 0.112 4.452 4.340 -0.000 0.000 0.209 965 L C 2.128 179.121 176.870 0.205 0.000 1.061 965 L CA 0.171 55.197 54.840 0.310 0.000 0.834 965 L CB -0.635 41.698 42.059 0.456 0.000 1.029 965 L HN -0.078 nan 8.230 nan 0.000 0.473 966 L N 0.217 121.571 121.223 0.218 0.000 2.095 966 L HA 0.244 4.584 4.340 -0.000 0.000 0.204 966 L C 1.287 178.189 176.870 0.054 0.000 1.080 966 L CA 1.658 56.473 54.840 -0.041 0.000 0.759 966 L CB -0.614 41.241 42.059 -0.340 0.000 0.914 966 L HN 0.324 nan 8.230 nan 0.000 0.439 967 G N -0.338 108.527 108.800 0.109 0.000 2.525 967 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.248 967 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.248 967 G C -0.189 174.817 174.900 0.176 0.000 1.238 967 G CA 0.218 45.390 45.100 0.119 0.000 0.926 967 G HN 0.620 nan 8.290 nan 0.000 0.574 968 E N 0.651 120.952 120.200 0.168 0.000 2.266 968 E HA 0.456 4.806 4.350 -0.000 0.000 0.277 968 E C 0.187 176.891 176.600 0.173 0.000 1.018 968 E CA -0.598 55.898 56.400 0.160 0.000 0.840 968 E CB 0.708 30.472 29.700 0.106 0.000 1.082 968 E HN 0.524 nan 8.360 nan 0.000 0.395 969 K N 4.692 125.146 120.400 0.091 0.000 2.339 969 K HA 0.186 4.506 4.320 -0.000 0.000 0.286 969 K C -0.399 176.103 176.600 -0.163 0.000 1.050 969 K CA -0.338 55.804 56.287 -0.242 0.000 0.956 969 K CB 0.467 32.792 32.500 -0.291 0.000 0.990 969 K HN 0.493 nan 8.250 nan 0.000 0.475 970 L N 3.432 124.536 121.223 -0.198 0.000 2.350 970 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 970 L C 0.273 177.070 176.870 -0.123 0.000 1.099 970 L CA -0.748 54.024 54.840 -0.113 0.000 0.808 970 L CB 0.803 42.809 42.059 -0.090 0.000 1.149 970 L HN 0.610 nan 8.230 nan 0.000 0.442 971 N N 3.641 122.290 118.700 -0.085 0.000 2.437 971 N HA 0.531 5.271 4.740 -0.000 0.000 0.259 971 N C -1.396 174.064 175.510 -0.083 0.000 0.983 971 N CA -0.217 52.789 53.050 -0.073 0.000 0.937 971 N CB 0.736 39.194 38.487 -0.048 0.000 1.122 971 N HN 0.442 nan 8.380 nan 0.000 0.499 972 L N 1.968 123.134 121.223 -0.095 0.000 2.410 972 L HA 0.686 5.026 4.340 -0.000 0.000 0.270 972 L C 0.278 177.095 176.870 -0.088 0.000 0.983 972 L CA -1.155 53.615 54.840 -0.116 0.000 0.822 972 L CB 1.872 43.812 42.059 -0.197 0.000 1.285 972 L HN 0.456 nan 8.230 nan 0.000 0.409 973 A N 2.451 125.225 122.820 -0.076 0.000 2.366 973 A HA 0.432 4.752 4.320 -0.000 0.000 0.249 973 A C 1.008 178.553 177.584 -0.064 0.000 1.084 973 A CA -0.102 51.900 52.037 -0.059 0.000 0.794 973 A CB 0.292 19.264 19.000 -0.047 0.000 1.034 973 A HN 0.951 nan 8.150 nan 0.000 0.491 974 R N -1.018 119.451 120.500 -0.051 0.000 3.741 974 R HA -0.152 4.188 4.340 -0.000 0.000 0.292 974 R C -0.860 175.406 176.300 -0.057 0.000 1.176 974 R CA 0.750 56.821 56.100 -0.048 0.000 0.794 974 R CB -1.298 28.975 30.300 -0.045 0.000 1.213 974 R HN 0.558 nan 8.270 nan 0.000 0.494 975 I N 1.922 122.454 120.570 -0.065 0.000 2.420 975 I HA 0.223 4.393 4.170 -0.000 0.000 0.282 975 I C 0.210 176.288 176.117 -0.065 0.000 1.019 975 I CA -0.347 60.913 61.300 -0.066 0.000 1.130 975 I CB 1.495 39.444 38.000 -0.085 0.000 1.262 975 I HN 0.077 nan 8.210 nan 0.000 0.454 976 E N 5.394 125.560 120.200 -0.056 0.000 2.229 976 E HA 0.238 4.588 4.350 -0.000 0.000 0.283 976 E C -0.027 176.527 176.600 -0.077 0.000 1.030 976 E CA -0.209 56.156 56.400 -0.057 0.000 0.836 976 E CB 0.488 30.163 29.700 -0.041 0.000 1.068 976 E HN 0.492 nan 8.360 nan 0.000 0.401 977 N N 2.281 120.919 118.700 -0.102 0.000 2.725 977 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 977 N C -0.927 174.468 175.510 -0.191 0.000 1.103 977 N CA 0.505 53.479 53.050 -0.127 0.000 0.707 977 N CB -0.617 37.830 38.487 -0.067 0.000 1.043 977 N HN 0.499 nan 8.380 nan 0.000 0.553 978 Q N -0.054 119.582 119.800 -0.273 0.000 2.423 978 Q HA 0.406 4.746 4.340 -0.000 0.000 0.278 978 Q C -1.060 174.695 176.000 -0.409 0.000 1.097 978 Q CA -0.687 54.962 55.803 -0.257 0.000 0.809 978 Q CB 1.901 30.606 28.738 -0.056 0.000 1.391 978 Q HN 0.274 nan 8.270 nan 0.000 0.428 979 H N 1.020 120.117 119.070 0.045 0.000 2.600 979 H HA 0.409 4.965 4.556 -0.000 0.000 0.357 979 H C -0.858 174.435 175.328 -0.059 0.000 1.106 979 H CA -0.454 55.565 56.048 -0.048 0.000 1.193 979 H CB 1.535 31.240 29.762 -0.094 0.000 1.594 979 H HN 0.522 nan 8.280 nan 0.000 0.526 980 H N 2.528 121.488 119.070 -0.184 0.000 2.469 980 H HA 0.285 4.841 4.556 -0.000 0.000 0.342 980 H C -0.679 174.430 175.328 -0.364 0.000 1.115 980 H CA -0.358 55.593 56.048 -0.163 0.000 1.204 980 H CB 1.510 31.179 29.762 -0.155 0.000 1.492 980 H HN 0.359 nan 8.280 nan 0.000 0.499 981 F N 0.852 120.835 119.950 0.055 0.000 2.579 981 F HA 0.332 4.858 4.527 -0.000 0.000 0.324 981 F C 0.105 175.906 175.800 0.002 0.000 1.058 981 F CA -0.725 57.288 58.000 0.021 0.000 0.944 981 F CB 2.215 41.209 39.000 -0.010 0.000 1.245 981 F HN 0.359 nan 8.300 nan 0.000 0.477 982 Q N 1.561 121.460 119.800 0.166 0.000 2.289 982 Q HA 0.580 4.920 4.340 -0.000 0.000 0.270 982 Q C -1.546 174.405 176.000 -0.081 0.000 1.038 982 Q CA -0.549 55.263 55.803 0.014 0.000 0.812 982 Q CB 2.229 30.947 28.738 -0.033 0.000 1.300 982 Q HN 0.846 nan 8.270 nan 0.000 0.427 983 S N 2.060 117.652 115.700 -0.180 0.000 2.704 983 S HA 0.725 5.195 4.470 -0.000 0.000 0.296 983 S C -1.416 172.924 174.600 -0.433 0.000 1.138 983 S CA -0.555 57.525 58.200 -0.201 0.000 0.875 983 S CB 1.102 64.289 63.200 -0.022 0.000 1.151 983 S HN 0.510 nan 8.310 nan 0.000 0.500 984 Y N -0.107 120.225 120.300 0.054 0.000 2.391 984 Y HA 0.649 5.199 4.550 -0.000 0.000 0.341 984 Y C -0.536 175.367 175.900 0.005 0.000 0.965 984 Y CA -0.889 57.230 58.100 0.032 0.000 1.067 984 Y CB 1.705 40.184 38.460 0.032 0.000 1.199 984 Y HN 0.560 nan 8.280 nan 0.000 0.450 985 L N 3.589 124.883 121.223 0.117 0.000 2.365 985 L HA 0.837 5.177 4.340 -0.000 0.000 0.273 985 L C -0.092 176.806 176.870 0.048 0.000 1.000 985 L CA -0.710 54.157 54.840 0.045 0.000 0.819 985 L CB 2.337 44.368 42.059 -0.046 0.000 1.284 985 L HN 0.779 nan 8.230 nan 0.000 0.418 986 T N -1.603 112.971 114.554 0.033 0.000 2.838 986 T HA 0.555 4.905 4.350 -0.000 0.000 0.292 986 T C 0.712 175.419 174.700 0.012 0.000 1.113 986 T CA -0.028 62.087 62.100 0.024 0.000 1.008 986 T CB 1.814 70.694 68.868 0.020 0.000 1.259 986 T HN 0.518 nan 8.240 nan 0.000 0.520 987 A N -0.277 122.553 122.820 0.016 0.000 2.125 987 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 987 A C 1.726 179.313 177.584 0.005 0.000 1.156 987 A CA 1.188 53.235 52.037 0.016 0.000 0.671 987 A CB -0.785 18.228 19.000 0.022 0.000 0.794 987 A HN 0.880 nan 8.150 nan 0.000 0.459 988 E N -1.218 118.983 120.200 0.001 0.000 2.498 988 E HA 0.148 4.498 4.350 -0.000 0.000 0.203 988 E C -0.394 176.198 176.600 -0.013 0.000 1.013 988 E CA 0.071 56.471 56.400 -0.000 0.000 0.927 988 E CB 0.406 30.110 29.700 0.006 0.000 1.012 988 E HN 0.276 nan 8.360 nan 0.000 0.482 989 S N 1.724 117.408 115.700 -0.027 0.000 2.423 989 S HA 0.273 4.743 4.470 -0.000 0.000 0.213 989 S C -2.860 171.713 174.600 -0.044 0.000 1.131 989 S CA -1.377 56.809 58.200 -0.023 0.000 1.155 989 S CB 0.613 63.819 63.200 0.011 0.000 1.202 989 S HN -0.152 nan 8.310 nan 0.000 0.441 990 P HA 0.272 nan 4.420 nan 0.000 0.271 990 P C 0.602 177.730 177.300 -0.286 0.000 1.216 990 P CA -0.245 62.708 63.100 -0.245 0.000 0.776 990 P CB 0.788 32.156 31.700 -0.554 0.000 0.881 991 A N 3.462 126.217 122.820 -0.108 0.000 2.024 991 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 991 A C 1.722 179.324 177.584 0.030 0.000 1.164 991 A CA 1.607 53.632 52.037 -0.020 0.000 0.643 991 A CB -1.743 17.283 19.000 0.042 0.000 0.806 991 A HN 0.738 nan 8.150 nan 0.000 0.451 992 Y N -0.846 119.540 120.300 0.144 0.000 2.403 992 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 992 Y C 1.558 177.647 175.900 0.315 0.000 1.143 992 Y CA 0.741 58.965 58.100 0.206 0.000 1.257 992 Y CB -0.961 37.592 38.460 0.156 0.000 0.984 992 Y HN 0.175 nan 8.280 nan 0.000 0.550 993 L N 0.846 122.063 121.223 -0.011 0.000 2.127 993 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 993 L C 2.730 179.678 176.870 0.130 0.000 1.089 993 L CA 1.781 56.683 54.840 0.103 0.000 0.757 993 L CB -0.861 41.199 42.059 0.001 0.000 0.899 993 L HN 0.535 nan 8.230 nan 0.000 0.434 994 S N -0.850 114.910 115.700 0.099 0.000 2.469 994 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 994 S C 1.611 176.261 174.600 0.082 0.000 0.998 994 S CA 0.880 59.125 58.200 0.075 0.000 0.957 994 S CB -0.241 62.994 63.200 0.058 0.000 0.764 994 S HN 0.554 nan 8.310 nan 0.000 0.514 995 Q N 0.002 119.901 119.800 0.165 0.000 2.247 995 Q HA 0.201 4.541 4.340 -0.000 0.000 0.204 995 Q C -0.020 175.979 176.000 -0.002 0.000 0.872 995 Q CA 0.032 55.934 55.803 0.166 0.000 0.951 995 Q CB 0.283 29.215 28.738 0.323 0.000 1.099 995 Q HN 0.657 nan 8.270 nan 0.000 0.501 996 H N 1.298 120.199 119.070 -0.281 0.000 2.632 996 H HA 0.299 4.855 4.556 -0.000 0.000 0.258 996 H C -1.015 174.129 175.328 -0.307 0.000 1.278 996 H CA -0.153 55.550 56.048 -0.574 0.000 1.352 996 H CB 0.308 29.519 29.762 -0.919 0.000 1.418 996 H HN 0.159 nan 8.280 nan 0.000 0.513 997 Q N 3.174 122.698 119.800 -0.461 0.000 2.312 997 Q HA 0.466 4.806 4.340 -0.000 0.000 0.263 997 Q C -0.931 174.814 176.000 -0.426 0.000 0.995 997 Q CA -1.136 54.482 55.803 -0.307 0.000 0.853 997 Q CB 3.286 31.919 28.738 -0.175 0.000 1.300 997 Q HN 0.302 nan 8.270 nan 0.000 0.448 998 V N 3.212 122.945 119.914 -0.302 0.000 2.531 998 V HA 0.289 4.409 4.120 -0.000 0.000 0.301 998 V C -0.591 175.384 176.094 -0.197 0.000 1.034 998 V CA -0.666 61.399 62.300 -0.392 0.000 0.865 998 V CB 0.956 32.564 31.823 -0.358 0.000 0.995 998 V HN 0.826 nan 8.190 nan 0.000 0.424 999 F N 4.688 124.585 119.950 -0.088 0.000 3.048 999 F HA -0.245 4.282 4.527 -0.000 0.000 0.269 999 F C 1.142 176.913 175.800 -0.048 0.000 0.960 999 F CA 0.944 58.911 58.000 -0.056 0.000 0.909 999 F CB -1.999 36.980 39.000 -0.036 0.000 0.837 999 F HN 0.871 nan 8.300 nan 0.000 0.768 1000 N N -2.708 116.017 118.700 0.042 0.000 2.909 1000 N HA -0.210 4.530 4.740 -0.000 0.000 0.242 1000 N C -0.085 175.436 175.510 0.019 0.000 0.975 1000 N CA 1.441 54.503 53.050 0.019 0.000 0.921 1000 N CB -0.507 38.005 38.487 0.041 0.000 1.112 1000 N HN 0.385 nan 8.380 nan 0.000 0.581 1001 K N 0.522 120.938 120.400 0.027 0.000 2.156 1001 K HA 0.524 4.844 4.320 -0.000 0.000 0.254 1001 K C 0.159 176.767 176.600 0.013 0.000 0.950 1001 K CA -0.747 55.561 56.287 0.035 0.000 0.849 1001 K CB 1.798 34.342 32.500 0.074 0.000 1.100 1001 K HN -0.131 nan 8.250 nan 0.000 0.434 1002 V N 3.480 123.412 119.914 0.030 0.000 2.415 1002 V HA 0.057 4.177 4.120 -0.000 0.000 0.267 1002 V C -0.058 176.087 176.094 0.084 0.000 1.042 1002 V CA -0.421 61.905 62.300 0.045 0.000 1.000 1002 V CB 0.175 32.028 31.823 0.051 0.000 1.015 1002 V HN 0.441 nan 8.190 nan 0.000 0.478 1003 L N 6.488 127.781 121.223 0.117 0.000 2.313 1003 L HA 0.549 4.889 4.340 -0.000 0.000 0.283 1003 L C -0.472 176.527 176.870 0.216 0.000 1.013 1003 L CA -0.409 54.535 54.840 0.172 0.000 0.816 1003 L CB 1.296 43.447 42.059 0.153 0.000 1.236 1003 L HN 0.518 nan 8.230 nan 0.000 0.419 1004 F N 8.227 128.161 119.950 -0.026 0.000 2.602 1004 F HA 0.290 4.817 4.527 -0.000 0.000 0.385 1004 F C -1.730 173.909 175.800 -0.268 0.000 1.063 1004 F CA -1.488 56.414 58.000 -0.165 0.000 1.233 1004 F CB 0.081 38.931 39.000 -0.250 0.000 1.067 1004 F HN 0.427 nan 8.300 nan 0.000 0.564 1005 P HA 0.109 nan 4.420 nan 0.000 0.275 1005 P C -0.212 176.706 177.300 -0.638 0.000 1.228 1005 P CA 0.012 62.593 63.100 -0.866 0.000 0.786 1005 P CB 1.066 32.234 31.700 -0.887 0.000 0.927 1006 A N 3.051 125.746 122.820 -0.209 0.000 1.948 1006 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 1006 A C 1.985 179.540 177.584 -0.048 0.000 1.177 1006 A CA 2.587 54.653 52.037 0.047 0.000 0.636 1006 A CB -2.014 17.073 19.000 0.145 0.000 0.815 1006 A HN 0.677 nan 8.150 nan 0.000 0.449 1007 T N -2.870 111.594 114.554 -0.150 0.000 3.007 1007 T HA 0.074 4.424 4.350 -0.000 0.000 0.270 1007 T C 1.776 176.348 174.700 -0.214 0.000 1.107 1007 T CA 1.335 63.358 62.100 -0.128 0.000 1.118 1007 T CB -0.651 68.148 68.868 -0.114 0.000 0.889 1007 T HN 0.422 nan 8.240 nan 0.000 0.506 1008 G N 0.335 108.837 108.800 -0.497 0.000 2.418 1008 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 1008 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 1008 G C 1.185 176.009 174.900 -0.127 0.000 1.158 1008 G CA 0.653 45.395 45.100 -0.598 0.000 0.771 1008 G HN 0.579 nan 8.290 nan 0.000 0.545 1009 Y N 0.601 120.970 120.300 0.115 0.000 2.200 1009 Y HA 0.088 4.638 4.550 -0.000 0.000 0.290 1009 Y C 2.781 178.722 175.900 0.068 0.000 1.137 1009 Y CA 0.442 58.645 58.100 0.171 0.000 1.163 1009 Y CB -0.620 37.926 38.460 0.143 0.000 0.988 1009 Y HN 0.058 nan 8.280 nan 0.000 0.518 1010 L N -0.223 121.098 121.223 0.163 0.000 2.042 1010 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 1010 L C 2.501 179.395 176.870 0.040 0.000 1.076 1010 L CA 1.906 56.794 54.840 0.080 0.000 0.749 1010 L CB -0.464 41.621 42.059 0.043 0.000 0.893 1010 L HN 0.181 nan 8.230 nan 0.000 0.432 1011 E N 0.880 121.102 120.200 0.037 0.000 2.072 1011 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 1011 E C 2.074 178.668 176.600 -0.010 0.000 0.985 1011 E CA 1.198 57.629 56.400 0.052 0.000 0.801 1011 E CB -0.195 29.581 29.700 0.126 0.000 0.750 1011 E HN 0.394 nan 8.360 nan 0.000 0.452 1012 I N 0.539 121.126 120.570 0.028 0.000 2.163 1012 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 1012 I C 2.375 178.404 176.117 -0.148 0.000 1.085 1012 I CA 1.231 62.485 61.300 -0.077 0.000 1.347 1012 I CB -0.448 37.587 38.000 0.059 0.000 1.044 1012 I HN 0.233 nan 8.210 nan 0.000 0.408 1013 A N 0.642 123.430 122.820 -0.052 0.000 1.902 1013 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 1013 A C 2.545 180.063 177.584 -0.109 0.000 1.181 1013 A CA 1.901 53.897 52.037 -0.068 0.000 0.623 1013 A CB -0.875 18.123 19.000 -0.004 0.000 0.818 1013 A HN 0.447 nan 8.150 nan 0.000 0.443 1014 A N -0.205 122.561 122.820 -0.091 0.000 1.933 1014 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 1014 A C 2.482 179.970 177.584 -0.162 0.000 1.175 1014 A CA 2.144 54.124 52.037 -0.094 0.000 0.628 1014 A CB -0.946 18.024 19.000 -0.051 0.000 0.814 1014 A HN 1.065 nan 8.150 nan 0.000 0.444 1015 A N -0.653 122.001 122.820 -0.278 0.000 1.930 1015 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 1015 A C 2.220 179.566 177.584 -0.396 0.000 1.175 1015 A CA 1.629 53.412 52.037 -0.424 0.000 0.627 1015 A CB -0.839 17.599 19.000 -0.935 0.000 0.815 1015 A HN 0.359 nan 8.150 nan 0.000 0.443 1016 V N 0.057 119.723 119.914 -0.414 0.000 2.295 1016 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 1016 V C 2.866 178.784 176.094 -0.294 0.000 1.049 1016 V CA 2.012 64.051 62.300 -0.435 0.000 1.024 1016 V CB -1.566 30.038 31.823 -0.364 0.000 0.648 1016 V HN 0.597 nan 8.190 nan 0.000 0.447 1017 G N -0.483 108.190 108.800 -0.212 0.000 2.476 1017 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 1017 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 1017 G C 1.663 176.485 174.900 -0.130 0.000 1.164 1017 G CA 1.278 46.289 45.100 -0.148 0.000 0.768 1017 G HN 0.477 nan 8.290 nan 0.000 0.560 1018 K N 0.488 120.811 120.400 -0.128 0.000 2.057 1018 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 1018 K C 2.258 178.800 176.600 -0.097 0.000 1.049 1018 K CA 1.316 57.547 56.287 -0.093 0.000 0.931 1018 K CB -0.345 32.106 32.500 -0.082 0.000 0.714 1018 K HN 0.360 nan 8.250 nan 0.000 0.440 1019 N N 0.742 119.356 118.700 -0.142 0.000 2.188 1019 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 1019 N C 1.744 177.186 175.510 -0.113 0.000 1.018 1019 N CA 0.941 53.924 53.050 -0.112 0.000 0.858 1019 N CB 0.062 38.468 38.487 -0.135 0.000 0.989 1019 N HN 0.211 nan 8.380 nan 0.000 0.426 1020 L N 0.871 121.991 121.223 -0.172 0.000 2.446 1020 L HA 0.165 4.505 4.340 -0.000 0.000 0.219 1020 L C 1.167 177.982 176.870 -0.091 0.000 1.116 1020 L CA -0.201 54.519 54.840 -0.200 0.000 0.844 1020 L CB -0.023 41.783 42.059 -0.422 0.000 0.970 1020 L HN 0.175 nan 8.230 nan 0.000 0.457 1021 L N 0.575 121.760 121.223 -0.063 0.000 2.453 1021 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 1021 L C -0.035 176.838 176.870 0.005 0.000 1.182 1021 L CA 0.232 55.065 54.840 -0.012 0.000 0.858 1021 L CB 0.833 42.884 42.059 -0.013 0.000 1.120 1021 L HN -0.073 nan 8.230 nan 0.000 0.474 1022 T N 3.127 117.697 114.554 0.027 0.000 2.799 1022 T HA 0.182 4.532 4.350 -0.000 0.000 0.286 1022 T C -0.056 174.660 174.700 0.027 0.000 0.973 1022 T CA -0.386 61.731 62.100 0.029 0.000 1.035 1022 T CB 0.819 69.711 68.868 0.039 0.000 0.932 1022 T HN 0.743 nan 8.240 nan 0.000 0.469 1023 T N 3.290 117.857 114.554 0.022 0.000 2.765 1023 T HA 0.306 4.656 4.350 -0.000 0.000 0.275 1023 T C 1.532 176.248 174.700 0.027 0.000 1.007 1023 T CA 1.154 63.267 62.100 0.022 0.000 1.175 1023 T CB -0.098 68.781 68.868 0.018 0.000 0.993 1023 T HN 1.025 nan 8.240 nan 0.000 0.510 1024 G N 3.153 111.971 108.800 0.030 0.000 2.307 1024 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.210 1024 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.210 1024 G C -0.021 174.905 174.900 0.043 0.000 1.005 1024 G CA -0.312 44.809 45.100 0.035 0.000 0.634 1024 G HN 0.673 nan 8.290 nan 0.000 0.496 1025 E N 0.494 120.721 120.200 0.045 0.000 2.392 1025 E HA 0.457 4.807 4.350 -0.000 0.000 0.259 1025 E C 0.147 176.780 176.600 0.056 0.000 1.108 1025 E CA -0.071 56.362 56.400 0.055 0.000 0.916 1025 E CB 0.664 30.400 29.700 0.060 0.000 0.989 1025 E HN 0.302 nan 8.360 nan 0.000 0.432 1026 Q N 1.591 121.432 119.800 0.068 0.000 2.325 1026 Q HA 0.230 4.570 4.340 -0.000 0.000 0.262 1026 Q C -1.468 174.569 176.000 0.061 0.000 0.968 1026 Q CA -0.556 55.287 55.803 0.066 0.000 0.877 1026 Q CB 1.359 30.152 28.738 0.092 0.000 1.253 1026 Q HN 0.274 nan 8.270 nan 0.000 0.448 1027 V N 5.049 124.982 119.914 0.031 0.000 2.521 1027 V HA 0.195 4.315 4.120 -0.000 0.000 0.286 1027 V C -0.314 175.799 176.094 0.032 0.000 1.034 1027 V CA -0.268 62.051 62.300 0.031 0.000 1.045 1027 V CB 0.976 32.793 31.823 -0.009 0.000 0.974 1027 V HN 0.644 nan 8.190 nan 0.000 0.480 1028 V N 6.329 126.299 119.914 0.093 0.000 2.326 1028 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 1028 V C 0.013 176.188 176.094 0.134 0.000 1.015 1028 V CA -0.633 61.725 62.300 0.098 0.000 0.823 1028 V CB 1.550 33.446 31.823 0.122 0.000 1.009 1028 V HN 0.589 nan 8.190 nan 0.000 0.436 1029 V N 5.394 125.351 119.914 0.072 0.000 2.455 1029 V HA 0.486 4.606 4.120 -0.000 0.000 0.273 1029 V C 0.509 176.664 176.094 0.102 0.000 1.045 1029 V CA 0.235 62.581 62.300 0.076 0.000 0.976 1029 V CB 1.237 33.079 31.823 0.031 0.000 0.993 1029 V HN 1.054 nan 8.190 nan 0.000 0.475 1030 S N 2.588 118.377 115.700 0.150 0.000 2.569 1030 S HA 0.539 5.009 4.470 -0.000 0.000 0.280 1030 S C -0.689 173.992 174.600 0.135 0.000 1.111 1030 S CA -0.893 57.401 58.200 0.157 0.000 0.887 1030 S CB 1.872 65.214 63.200 0.236 0.000 1.095 1030 S HN 0.721 nan 8.310 nan 0.000 0.476 1031 D N 0.141 120.601 120.400 0.100 0.000 2.697 1031 D HA -0.111 4.529 4.640 -0.000 0.000 0.235 1031 D C -0.551 175.784 176.300 0.059 0.000 1.167 1031 D CA 0.604 54.651 54.000 0.079 0.000 0.656 1031 D CB -1.432 39.427 40.800 0.098 0.000 1.025 1031 D HN 0.465 nan 8.370 nan 0.000 0.419 1032 V N 0.680 120.625 119.914 0.051 0.000 2.498 1032 V HA 0.358 4.478 4.120 -0.000 0.000 0.279 1032 V C 0.942 177.050 176.094 0.022 0.000 1.048 1032 V CA 0.111 62.431 62.300 0.034 0.000 0.967 1032 V CB 1.984 33.835 31.823 0.047 0.000 0.988 1032 V HN 0.160 nan 8.190 nan 0.000 0.473 1033 T N 5.841 120.392 114.554 -0.005 0.000 2.824 1033 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 1033 T C -0.419 174.245 174.700 -0.059 0.000 0.993 1033 T CA -0.328 61.764 62.100 -0.013 0.000 0.967 1033 T CB 1.396 70.256 68.868 -0.013 0.000 0.960 1033 T HN 0.283 nan 8.240 nan 0.000 0.441 1034 I N 3.596 124.142 120.570 -0.040 0.000 2.337 1034 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 1034 I C 1.231 177.311 176.117 -0.062 0.000 1.046 1034 I CA 0.245 61.488 61.300 -0.095 0.000 1.324 1034 I CB 1.094 39.099 38.000 0.009 0.000 1.409 1034 I HN 0.498 nan 8.210 nan 0.000 0.494 1035 V N 5.895 125.744 119.914 -0.108 0.000 2.575 1035 V HA 0.185 4.305 4.120 -0.000 0.000 0.242 1035 V C 0.844 176.928 176.094 -0.018 0.000 1.045 1035 V CA 0.620 62.879 62.300 -0.068 0.000 1.065 1035 V CB -0.246 31.507 31.823 -0.116 0.000 0.717 1035 V HN 0.782 nan 8.190 nan 0.000 0.467 1036 R N -0.524 119.984 120.500 0.013 0.000 2.561 1036 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 1036 R C -0.201 176.271 176.300 0.286 0.000 1.091 1036 R CA -0.165 55.999 56.100 0.107 0.000 0.927 1036 R CB 1.453 31.779 30.300 0.042 0.000 1.240 1036 R HN 0.298 nan 8.270 nan 0.000 0.449 1037 G N 2.342 111.300 108.800 0.264 0.000 2.544 1037 G HA2 0.298 4.258 3.960 -0.000 0.000 0.242 1037 G HA3 0.298 4.258 3.960 -0.000 0.000 0.242 1037 G C -1.027 174.064 174.900 0.319 0.000 1.247 1037 G CA -0.417 44.861 45.100 0.296 0.000 0.840 1037 G HN 0.384 nan 8.290 nan 0.000 0.578 1038 L N 2.932 124.264 121.223 0.183 0.000 2.324 1038 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 1038 L C -0.267 176.653 176.870 0.083 0.000 1.012 1038 L CA -0.712 54.111 54.840 -0.029 0.000 0.859 1038 L CB 1.444 43.247 42.059 -0.426 0.000 1.224 1038 L HN 0.220 nan 8.230 nan 0.000 0.429 1039 V N 6.515 126.492 119.914 0.105 0.000 2.432 1039 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 1039 V C 0.477 176.610 176.094 0.065 0.000 1.043 1039 V CA -0.323 62.033 62.300 0.094 0.000 0.925 1039 V CB 1.352 33.234 31.823 0.097 0.000 0.985 1039 V HN 0.554 nan 8.190 nan 0.000 0.466 1040 I N 7.476 128.081 120.570 0.059 0.000 2.291 1040 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 1040 I C -2.181 173.959 176.117 0.039 0.000 1.050 1040 I CA -1.776 59.549 61.300 0.041 0.000 1.245 1040 I CB 1.231 39.254 38.000 0.039 0.000 1.405 1040 I HN 0.429 nan 8.210 nan 0.000 0.478 1041 P HA 0.068 nan 4.420 nan 0.000 0.270 1041 P C -0.553 176.760 177.300 0.022 0.000 1.223 1041 P CA -0.338 62.779 63.100 0.028 0.000 0.785 1041 P CB 0.473 32.186 31.700 0.022 0.000 0.923 1042 E N 0.527 120.739 120.200 0.020 0.000 2.452 1042 E HA 0.111 4.461 4.350 -0.000 0.000 0.261 1042 E C 0.960 177.567 176.600 0.012 0.000 0.987 1042 E CA 1.558 57.967 56.400 0.016 0.000 0.926 1042 E CB -0.532 29.177 29.700 0.013 0.000 0.934 1042 E HN 0.721 nan 8.360 nan 0.000 0.452 1043 T N -1.007 113.553 114.554 0.010 0.000 7.578 1043 T HA -0.324 4.026 4.350 -0.000 0.000 0.299 1043 T C 0.117 174.820 174.700 0.005 0.000 2.097 1043 T CA 1.350 63.453 62.100 0.006 0.000 3.248 1043 T CB -1.717 67.153 68.868 0.003 0.000 2.014 1043 T HN 0.522 nan 8.240 nan 0.000 1.198 1044 D N 0.127 120.533 120.400 0.010 0.000 2.277 1044 D HA 0.692 5.332 4.640 -0.000 0.000 0.250 1044 D C 0.111 176.421 176.300 0.017 0.000 1.032 1044 D CA -0.793 53.213 54.000 0.010 0.000 0.947 1044 D CB 0.799 41.606 40.800 0.011 0.000 1.159 1044 D HN 0.596 nan 8.370 nan 0.000 0.460 1045 I N 2.484 123.067 120.570 0.021 0.000 2.378 1045 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 1045 I C 0.139 176.293 176.117 0.062 0.000 0.992 1045 I CA -0.922 60.407 61.300 0.047 0.000 1.154 1045 I CB 1.412 39.439 38.000 0.046 0.000 1.315 1045 I HN 0.009 nan 8.210 nan 0.000 0.448 1046 K N 4.497 124.936 120.400 0.064 0.000 2.183 1046 K HA 0.419 4.739 4.320 -0.000 0.000 0.274 1046 K C -0.490 176.164 176.600 0.090 0.000 1.009 1046 K CA -0.452 55.863 56.287 0.046 0.000 0.888 1046 K CB 1.829 34.329 32.500 -0.001 0.000 1.078 1046 K HN 0.489 nan 8.250 nan 0.000 0.459 1047 T N 2.024 116.625 114.554 0.079 0.000 2.771 1047 T HA 0.290 4.640 4.350 -0.000 0.000 0.291 1047 T C -0.035 174.744 174.700 0.132 0.000 0.954 1047 T CA -0.513 61.619 62.100 0.055 0.000 1.045 1047 T CB 0.969 69.894 68.868 0.096 0.000 0.917 1047 T HN 0.119 nan 8.240 nan 0.000 0.484 1048 V N 4.577 124.531 119.914 0.067 0.000 2.409 1048 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 1048 V C -0.181 176.014 176.094 0.168 0.000 1.020 1048 V CA -0.778 61.613 62.300 0.152 0.000 0.848 1048 V CB 1.604 33.415 31.823 -0.020 0.000 0.990 1048 V HN 0.813 nan 8.190 nan 0.000 0.430 1049 Q N 2.276 122.234 119.800 0.263 0.000 2.333 1049 Q HA 0.536 4.876 4.340 -0.000 0.000 0.267 1049 Q C -0.787 175.304 176.000 0.152 0.000 1.012 1049 Q CA -0.498 55.372 55.803 0.111 0.000 0.824 1049 Q CB 2.488 31.127 28.738 -0.164 0.000 1.290 1049 Q HN 0.732 nan 8.270 nan 0.000 0.449 1050 T N 1.928 116.564 114.554 0.137 0.000 2.758 1050 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 1050 T C -0.470 174.288 174.700 0.098 0.000 0.981 1050 T CA -0.462 61.717 62.100 0.132 0.000 0.965 1050 T CB 0.945 69.873 68.868 0.099 0.000 0.927 1050 T HN 0.227 nan 8.240 nan 0.000 0.448 1051 V N 5.367 125.293 119.914 0.019 0.000 2.409 1051 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 1051 V C -0.477 175.620 176.094 0.004 0.000 1.020 1051 V CA -0.930 61.273 62.300 -0.161 0.000 0.848 1051 V CB 1.299 32.935 31.823 -0.311 0.000 0.990 1051 V HN 0.721 nan 8.190 nan 0.000 0.430 1052 I N 3.629 124.243 120.570 0.072 0.000 2.404 1052 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 1052 I C 0.258 176.448 176.117 0.122 0.000 0.992 1052 I CA -0.180 61.213 61.300 0.155 0.000 1.149 1052 I CB 1.736 39.909 38.000 0.288 0.000 1.315 1052 I HN 0.524 nan 8.210 nan 0.000 0.446 1053 S N 4.028 119.801 115.700 0.122 0.000 2.478 1053 S HA 0.439 4.909 4.470 -0.000 0.000 0.312 1053 S C 0.080 174.747 174.600 0.113 0.000 1.094 1053 S CA -0.576 57.664 58.200 0.067 0.000 1.081 1053 S CB 1.446 64.658 63.200 0.020 0.000 1.007 1053 S HN 0.586 nan 8.310 nan 0.000 0.475 1054 T N 4.585 119.177 114.554 0.064 0.000 2.834 1054 T HA 0.358 4.708 4.350 -0.000 0.000 0.298 1054 T C 0.166 174.764 174.700 -0.169 0.000 0.966 1054 T CA -0.020 62.040 62.100 -0.067 0.000 1.141 1054 T CB -0.167 68.685 68.868 -0.026 0.000 0.905 1054 T HN 0.349 nan 8.240 nan 0.000 0.535 1055 L N 2.085 123.119 121.223 -0.314 0.000 2.260 1055 L HA 0.680 5.020 4.340 -0.000 0.000 0.265 1055 L C -0.078 176.650 176.870 -0.237 0.000 1.015 1055 L CA -1.338 53.364 54.840 -0.230 0.000 0.826 1055 L CB 1.122 43.049 42.059 -0.220 0.000 1.373 1055 L HN 0.383 nan 8.230 nan 0.000 0.450 1056 E N 0.875 120.987 120.200 -0.147 0.000 2.114 1056 E HA 0.428 4.778 4.350 -0.000 0.000 0.266 1056 E C -1.290 175.273 176.600 -0.061 0.000 0.896 1056 E CA -0.143 56.196 56.400 -0.101 0.000 0.750 1056 E CB 1.458 31.123 29.700 -0.058 0.000 1.121 1056 E HN 0.415 nan 8.360 nan 0.000 0.413 1057 N N 1.655 120.324 118.700 -0.050 0.000 2.455 1057 N HA 0.331 5.071 4.740 -0.000 0.000 0.278 1057 N C -0.751 174.700 175.510 -0.098 0.000 1.291 1057 N CA -0.756 52.236 53.050 -0.097 0.000 0.780 1057 N CB 0.942 39.403 38.487 -0.044 0.000 1.520 1057 N HN 0.442 nan 8.380 nan 0.000 0.486 1058 N N -0.628 117.979 118.700 -0.156 0.000 2.681 1058 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 1058 N C -1.540 173.842 175.510 -0.214 0.000 1.133 1058 N CA 0.877 53.866 53.050 -0.101 0.000 0.732 1058 N CB -0.486 38.039 38.487 0.063 0.000 1.107 1058 N HN 0.269 nan 8.380 nan 0.000 0.559 1059 S N -0.583 114.807 115.700 -0.518 0.000 2.482 1059 S HA 0.715 5.185 4.470 -0.000 0.000 0.303 1059 S C -1.312 172.825 174.600 -0.772 0.000 1.091 1059 S CA -0.536 57.252 58.200 -0.686 0.000 1.057 1059 S CB 0.807 63.610 63.200 -0.661 0.000 1.031 1059 S HN 0.239 nan 8.310 nan 0.000 0.485 1060 Y N 1.688 121.792 120.300 -0.327 0.000 2.492 1060 Y HA 0.470 5.020 4.550 -0.000 0.000 0.346 1060 Y C -0.005 175.801 175.900 -0.157 0.000 0.997 1060 Y CA -0.917 57.087 58.100 -0.160 0.000 1.025 1060 Y CB 1.681 40.101 38.460 -0.068 0.000 1.263 1060 Y HN 0.587 nan 8.280 nan 0.000 0.454 1061 K N 3.262 123.695 120.400 0.055 0.000 2.143 1061 K HA 0.668 4.988 4.320 -0.000 0.000 0.272 1061 K C -1.594 175.037 176.600 0.052 0.000 1.001 1061 K CA -0.621 55.679 56.287 0.022 0.000 0.915 1061 K CB 1.060 33.562 32.500 0.003 0.000 1.047 1061 K HN 0.782 nan 8.250 nan 0.000 0.458 1062 L N 2.748 123.984 121.223 0.022 0.000 2.365 1062 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 1062 L C -1.510 175.342 176.870 -0.029 0.000 1.000 1062 L CA -0.229 54.618 54.840 0.011 0.000 0.819 1062 L CB 1.736 43.797 42.059 0.003 0.000 1.284 1062 L HN 0.742 nan 8.230 nan 0.000 0.418 1063 E N 5.390 125.565 120.200 -0.042 0.000 2.275 1063 E HA 0.489 4.839 4.350 -0.000 0.000 0.270 1063 E C -1.444 175.034 176.600 -0.203 0.000 0.882 1063 E CA -0.472 55.820 56.400 -0.180 0.000 0.758 1063 E CB 2.775 32.382 29.700 -0.154 0.000 1.195 1063 E HN 0.516 nan 8.360 nan 0.000 0.419 1064 I N 3.500 123.878 120.570 -0.320 0.000 2.389 1064 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 1064 I C -0.912 175.075 176.117 -0.216 0.000 0.999 1064 I CA -0.532 60.700 61.300 -0.114 0.000 1.129 1064 I CB 0.652 38.703 38.000 0.084 0.000 1.288 1064 I HN 0.357 nan 8.210 nan 0.000 0.444 1065 F N 3.484 123.528 119.950 0.156 0.000 2.556 1065 F HA 0.680 5.207 4.527 -0.000 0.000 0.327 1065 F C 0.412 176.492 175.800 0.466 0.000 1.059 1065 F CA -0.565 57.589 58.000 0.255 0.000 0.953 1065 F CB 2.216 41.322 39.000 0.177 0.000 1.227 1065 F HN 0.428 nan 8.300 nan 0.000 0.478 1066 S N -0.080 116.064 115.700 0.740 0.000 2.618 1066 S HA 0.863 5.333 4.470 -0.000 0.000 0.277 1066 S C -1.009 173.734 174.600 0.239 0.000 1.138 1066 S CA -0.571 57.957 58.200 0.547 0.000 0.844 1066 S CB 2.139 65.576 63.200 0.395 0.000 1.127 1066 S HN 0.814 nan 8.310 nan 0.000 0.474 1067 T N 0.172 114.635 114.554 -0.152 0.000 2.821 1067 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 1067 T C -1.524 173.033 174.700 -0.238 0.000 1.313 1067 T CA -0.474 61.381 62.100 -0.408 0.000 1.012 1067 T CB 1.682 69.866 68.868 -1.140 0.000 1.298 1067 T HN 0.681 nan 8.240 nan 0.000 0.502 1068 S N 2.417 118.008 115.700 -0.182 0.000 2.434 1068 S HA 0.242 4.712 4.470 -0.000 0.000 0.318 1068 S C 0.942 175.470 174.600 -0.120 0.000 1.062 1068 S CA -0.592 57.548 58.200 -0.100 0.000 1.116 1068 S CB 0.906 64.074 63.200 -0.054 0.000 0.977 1068 S HN 0.715 nan 8.310 nan 0.000 0.480 1069 E N 2.100 122.246 120.200 -0.091 0.000 2.418 1069 E HA 0.005 4.355 4.350 -0.000 0.000 0.197 1069 E C 1.371 177.947 176.600 -0.040 0.000 1.026 1069 E CA -0.062 56.296 56.400 -0.070 0.000 0.862 1069 E CB 0.175 29.868 29.700 -0.010 0.000 0.799 1069 E HN 0.703 nan 8.360 nan 0.000 0.518 1077 Q N -0.533 119.157 119.800 -0.184 0.000 2.314 1077 Q HA 0.357 4.697 4.340 -0.000 0.000 0.259 1077 Q C -1.203 174.705 176.000 -0.154 0.000 0.951 1077 Q CA -0.210 55.544 55.803 -0.081 0.000 0.909 1077 Q CB 1.274 29.999 28.738 -0.022 0.000 1.236 1077 Q HN 0.425 nan 8.270 nan 0.000 0.444 1078 W N 1.426 122.736 121.300 0.017 0.000 2.417 1078 W HA 0.295 4.955 4.660 0.000 0.000 0.317 1078 W C 0.089 176.676 176.519 0.114 0.000 1.121 1078 W CA -0.312 57.067 57.345 0.057 0.000 1.208 1078 W CB 1.563 30.997 29.460 -0.043 0.000 1.253 1078 W HN 0.294 nan 8.180 nan 0.000 0.533 1079 T N 4.363 119.117 114.554 0.333 0.000 2.771 1079 T HA 0.323 4.673 4.350 -0.000 0.000 0.281 1079 T C -0.840 173.827 174.700 -0.054 0.000 0.982 1079 T CA -0.658 61.489 62.100 0.077 0.000 0.978 1079 T CB 0.710 69.514 68.868 -0.107 0.000 0.930 1079 T HN 0.218 nan 8.240 nan 0.000 0.447 1080 L N 4.484 125.645 121.223 -0.102 0.000 2.360 1080 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 1080 L C 0.848 177.408 176.870 -0.517 0.000 1.121 1080 L CA 0.441 54.998 54.840 -0.470 0.000 0.845 1080 L CB 0.170 41.993 42.059 -0.393 0.000 1.143 1080 L HN 0.688 nan 8.230 nan 0.000 0.452 1081 H N 4.506 123.410 119.070 -0.276 0.000 2.545 1081 H HA 0.517 5.073 4.556 -0.000 0.000 0.283 1081 H C -0.023 175.003 175.328 -0.504 0.000 0.997 1081 H CA 0.585 56.462 56.048 -0.286 0.000 1.269 1081 H CB 0.700 30.354 29.762 -0.180 0.000 1.451 1081 H HN 0.632 nan 8.280 nan 0.000 0.508 1082 A N 1.285 123.857 122.820 -0.413 0.000 2.574 1082 A HA 0.501 4.821 4.320 -0.000 0.000 0.297 1082 A C -1.019 176.407 177.584 -0.264 0.000 1.062 1082 A CA -0.772 51.026 52.037 -0.399 0.000 0.686 1082 A CB 2.167 20.806 19.000 -0.601 0.000 1.285 1082 A HN 0.284 nan 8.150 nan 0.000 0.403 1083 E N 1.020 121.117 120.200 -0.172 0.000 2.340 1083 E HA 0.790 5.140 4.350 -0.000 0.000 0.273 1083 E C -0.111 176.458 176.600 -0.052 0.000 0.891 1083 E CA -0.669 55.661 56.400 -0.116 0.000 0.757 1083 E CB 2.281 31.916 29.700 -0.108 0.000 1.231 1083 E HN 1.398 nan 8.360 nan 0.000 0.439 1084 G N 1.149 109.935 108.800 -0.023 0.000 2.570 1084 G HA2 0.473 4.433 3.960 -0.000 0.000 0.310 1084 G HA3 0.473 4.433 3.960 -0.000 0.000 0.310 1084 G C -1.581 173.333 174.900 0.023 0.000 1.266 1084 G CA -0.889 44.219 45.100 0.014 0.000 0.825 1084 G HN 0.389 nan 8.290 nan 0.000 0.483 1085 K N -0.794 119.637 120.400 0.052 0.000 2.435 1085 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 1085 K C -1.334 175.298 176.600 0.053 0.000 0.954 1085 K CA -0.614 55.688 56.287 0.025 0.000 0.820 1085 K CB 2.835 35.361 32.500 0.044 0.000 1.292 1085 K HN 0.318 nan 8.250 nan 0.000 0.436 1086 I N 2.498 123.064 120.570 -0.006 0.000 2.410 1086 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 1086 I C -1.180 174.937 176.117 -0.001 0.000 1.009 1086 I CA -0.511 60.825 61.300 0.061 0.000 1.111 1086 I CB 0.903 38.931 38.000 0.047 0.000 1.262 1086 I HN 0.367 nan 8.210 nan 0.000 0.443 1087 F N 6.303 126.319 119.950 0.111 0.000 2.436 1087 F HA 0.480 5.007 4.527 -0.000 0.000 0.340 1087 F C -0.053 175.809 175.800 0.102 0.000 1.113 1087 F CA -0.566 57.495 58.000 0.102 0.000 1.022 1087 F CB 1.411 40.446 39.000 0.058 0.000 1.128 1087 F HN 0.169 nan 8.300 nan 0.000 0.466 1088 L N 4.013 125.402 121.223 0.277 0.000 2.287 1088 L HA 0.277 4.617 4.340 -0.000 0.000 0.280 1088 L C -0.174 176.800 176.870 0.173 0.000 1.055 1088 L CA -0.477 54.482 54.840 0.197 0.000 0.863 1088 L CB 0.248 42.421 42.059 0.190 0.000 1.245 1088 L HN 0.557 nan 8.230 nan 0.000 0.432 1096 A N 2.408 125.168 122.820 -0.099 0.000 2.466 1096 A HA 0.222 4.542 4.320 -0.000 0.000 0.238 1096 A C 0.147 177.696 177.584 -0.058 0.000 1.074 1096 A CA 0.178 52.176 52.037 -0.064 0.000 0.774 1096 A CB 0.118 19.092 19.000 -0.043 0.000 1.015 1096 A HN 0.558 nan 8.150 nan 0.000 0.498 1097 K N 0.475 120.850 120.400 -0.042 0.000 2.380 1097 K HA 0.194 4.514 4.320 -0.000 0.000 0.267 1097 K C -0.190 176.402 176.600 -0.013 0.000 0.990 1097 K CA -0.122 56.147 56.287 -0.030 0.000 0.946 1097 K CB 0.260 32.744 32.500 -0.027 0.000 0.937 1097 K HN 0.472 nan 8.250 nan 0.000 0.491 1098 I N 1.755 122.324 120.570 -0.001 0.000 2.499 1098 I HA -0.009 4.161 4.170 -0.000 0.000 0.296 1098 I C 0.431 176.572 176.117 0.041 0.000 0.992 1098 I CA -0.356 60.967 61.300 0.038 0.000 1.297 1098 I CB 1.024 39.036 38.000 0.021 0.000 1.410 1098 I HN 0.559 nan 8.210 nan 0.000 0.507 1099 D N 4.820 125.272 120.400 0.087 0.000 2.551 1099 D HA 0.032 4.672 4.640 -0.000 0.000 0.223 1099 D C 1.088 177.435 176.300 0.079 0.000 1.144 1099 D CA -0.223 53.795 54.000 0.030 0.000 1.025 1099 D CB 0.229 41.012 40.800 -0.028 0.000 1.085 1099 D HN 0.406 nan 8.370 nan 0.000 0.506 1100 L N 3.178 124.397 121.223 -0.005 0.000 2.083 1100 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 1100 L C 1.950 178.721 176.870 -0.165 0.000 1.083 1100 L CA 1.849 56.633 54.840 -0.093 0.000 0.752 1100 L CB -0.358 41.537 42.059 -0.272 0.000 0.899 1100 L HN 0.368 nan 8.230 nan 0.000 0.433 1101 E N -1.090 119.004 120.200 -0.177 0.000 2.085 1101 E HA -0.335 4.015 4.350 -0.000 0.000 0.194 1101 E C 2.185 178.678 176.600 -0.177 0.000 0.994 1101 E CA 1.440 57.721 56.400 -0.197 0.000 0.801 1101 E CB -0.097 29.510 29.700 -0.155 0.000 0.743 1101 E HN 0.575 nan 8.360 nan 0.000 0.453 1102 Q N -0.378 119.330 119.800 -0.155 0.000 2.084 1102 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 1102 Q C 1.665 177.518 176.000 -0.245 0.000 0.978 1102 Q CA 1.802 57.479 55.803 -0.209 0.000 0.844 1102 Q CB -0.472 28.110 28.738 -0.261 0.000 0.898 1102 Q HN 0.443 nan 8.270 nan 0.000 0.426 1103 Y N 0.385 120.593 120.300 -0.153 0.000 2.224 1103 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 1103 Y C 2.315 178.096 175.900 -0.199 0.000 1.146 1103 Y CA 1.645 59.661 58.100 -0.140 0.000 1.182 1103 Y CB -0.104 38.285 38.460 -0.118 0.000 0.983 1103 Y HN 0.265 nan 8.280 nan 0.000 0.524 1104 Q N -0.448 119.256 119.800 -0.161 0.000 2.079 1104 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 1104 Q C 2.357 178.168 176.000 -0.315 0.000 0.974 1104 Q CA 1.358 56.944 55.803 -0.360 0.000 0.840 1104 Q CB -0.204 28.243 28.738 -0.486 0.000 0.898 1104 Q HN 0.390 nan 8.270 nan 0.000 0.430 1105 R N 0.923 121.289 120.500 -0.223 0.000 2.081 1105 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 1105 R C 1.598 177.826 176.300 -0.120 0.000 1.131 1105 R CA 1.531 57.531 56.100 -0.167 0.000 0.960 1105 R CB 0.138 30.352 30.300 -0.143 0.000 0.856 1105 R HN 0.276 nan 8.270 nan 0.000 0.436 1106 E N -1.105 119.029 120.200 -0.111 0.000 2.230 1106 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 1106 E C -0.052 176.550 176.600 0.004 0.000 0.987 1106 E CA 0.253 56.616 56.400 -0.062 0.000 0.841 1106 E CB 0.394 30.035 29.700 -0.099 0.000 0.783 1106 E HN 0.251 nan 8.360 nan 0.000 0.481 1107 C N 1.974 121.282 119.300 0.013 0.000 2.138 1107 C HA 0.173 4.633 4.460 -0.000 0.000 0.398 1107 C C 1.540 176.628 174.990 0.164 0.000 1.029 1107 C CA -0.453 58.630 59.018 0.109 0.000 1.426 1107 C CB -1.116 26.715 27.740 0.152 0.000 1.652 1107 C HN 0.333 nan 8.230 nan 0.000 0.486 1108 S N 0.538 116.345 115.700 0.179 0.000 2.524 1108 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 1108 S C 0.408 175.211 174.600 0.338 0.000 0.986 1108 S CA 0.008 58.355 58.200 0.244 0.000 0.911 1108 S CB -0.021 63.250 63.200 0.117 0.000 0.805 1108 S HN 0.815 nan 8.310 nan 0.000 0.501 1109 Q N 2.133 122.093 119.800 0.265 0.000 2.322 1109 Q HA 0.417 4.757 4.340 -0.000 0.000 0.256 1109 Q C -1.099 174.958 176.000 0.095 0.000 0.960 1109 Q CA -0.451 55.445 55.803 0.155 0.000 0.934 1109 Q CB 1.069 29.865 28.738 0.098 0.000 1.200 1109 Q HN 0.232 nan 8.270 nan 0.000 0.435 1110 V N 5.644 125.516 119.914 -0.070 0.000 2.572 1110 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 1110 V C 0.326 176.269 176.094 -0.252 0.000 1.039 1110 V CA -0.110 61.967 62.300 -0.372 0.000 1.055 1110 V CB 0.776 32.320 31.823 -0.465 0.000 0.969 1110 V HN 0.703 nan 8.190 nan 0.000 0.482 1111 I N 3.748 124.125 120.570 -0.321 0.000 2.359 1111 I HA 0.261 4.431 4.170 -0.000 0.000 0.294 1111 I C 0.280 176.257 176.117 -0.234 0.000 0.987 1111 I CA -0.546 60.599 61.300 -0.258 0.000 1.225 1111 I CB 1.382 39.144 38.000 -0.396 0.000 1.366 1111 I HN 0.603 nan 8.210 nan 0.000 0.466 1112 D N 6.384 126.705 120.400 -0.132 0.000 2.363 1112 D HA 0.074 4.714 4.640 -0.000 0.000 0.263 1112 D C 1.211 177.490 176.300 -0.036 0.000 1.258 1112 D CA 0.185 54.139 54.000 -0.077 0.000 0.907 1112 D CB 0.777 41.561 40.800 -0.026 0.000 1.107 1112 D HN 0.404 nan 8.370 nan 0.000 0.495 1113 I N 3.091 123.633 120.570 -0.046 0.000 2.252 1113 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 1113 I C 2.101 178.332 176.117 0.190 0.000 1.102 1113 I CA 0.769 62.078 61.300 0.015 0.000 1.385 1113 I CB 0.004 38.010 38.000 0.010 0.000 1.064 1113 I HN 0.354 nan 8.210 nan 0.000 0.414 1114 Q N 0.369 120.263 119.800 0.157 0.000 2.096 1114 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 1114 Q C 2.126 178.236 176.000 0.184 0.000 0.982 1114 Q CA 1.652 57.568 55.803 0.188 0.000 0.850 1114 Q CB -0.443 28.356 28.738 0.102 0.000 0.901 1114 Q HN 0.519 nan 8.270 nan 0.000 0.422 1115 Q N -0.721 119.154 119.800 0.124 0.000 2.119 1115 Q HA -0.235 4.105 4.340 -0.000 0.000 0.201 1115 Q C 1.967 178.042 176.000 0.125 0.000 0.972 1115 Q CA 1.491 57.355 55.803 0.101 0.000 0.847 1115 Q CB -0.104 28.672 28.738 0.065 0.000 0.903 1115 Q HN 0.647 nan 8.270 nan 0.000 0.433 1116 H N -0.794 118.295 119.070 0.032 0.000 2.289 1116 H HA -0.217 4.339 4.556 -0.000 0.000 0.296 1116 H C 1.356 176.709 175.328 0.042 0.000 1.091 1116 H CA 2.495 58.551 56.048 0.013 0.000 1.274 1116 H CB -0.294 29.400 29.762 -0.114 0.000 1.364 1116 H HN 0.332 nan 8.280 nan 0.000 0.490 1117 Y N -0.214 120.272 120.300 0.310 0.000 2.314 1117 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 1117 Y C 2.799 178.797 175.900 0.163 0.000 1.129 1117 Y CA 1.249 59.507 58.100 0.263 0.000 1.201 1117 Y CB -0.443 38.169 38.460 0.253 0.000 0.999 1117 Y HN 0.333 nan 8.280 nan 0.000 0.541 1118 Q N 0.574 120.508 119.800 0.223 0.000 2.119 1118 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 1118 Q C 1.931 177.962 176.000 0.052 0.000 0.972 1118 Q CA 1.757 57.633 55.803 0.121 0.000 0.847 1118 Q CB -0.185 28.605 28.738 0.087 0.000 0.903 1118 Q HN 0.531 nan 8.270 nan 0.000 0.433 1119 Q N -1.210 118.589 119.800 -0.001 0.000 2.079 1119 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 1119 Q C 1.819 177.712 176.000 -0.180 0.000 0.974 1119 Q CA 1.449 57.181 55.803 -0.119 0.000 0.840 1119 Q CB -0.181 28.433 28.738 -0.206 0.000 0.898 1119 Q HN 0.355 nan 8.270 nan 0.000 0.430 1120 F N 1.258 121.126 119.950 -0.136 0.000 2.095 1120 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 1120 F C 2.398 178.093 175.800 -0.175 0.000 1.104 1120 F CA 1.534 59.437 58.000 -0.162 0.000 1.232 1120 F CB -0.222 38.702 39.000 -0.126 0.000 0.987 1120 F HN -0.018 nan 8.300 nan 0.000 0.475 1121 K N -0.038 120.410 120.400 0.080 0.000 2.103 1121 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 1121 K C 2.117 178.697 176.600 -0.032 0.000 1.048 1121 K CA 1.731 58.014 56.287 -0.006 0.000 0.930 1121 K CB -0.249 32.270 32.500 0.031 0.000 0.716 1121 K HN 0.111 nan 8.250 nan 0.000 0.444 1122 S N 0.519 116.204 115.700 -0.025 0.000 2.442 1122 S HA -0.036 4.433 4.470 -0.000 0.000 0.236 1122 S C 1.484 176.057 174.600 -0.044 0.000 1.007 1122 S CA 0.914 59.095 58.200 -0.031 0.000 0.965 1122 S CB -0.106 63.072 63.200 -0.036 0.000 0.773 1122 S HN 0.353 nan 8.310 nan 0.000 0.504 1123 R N 0.083 120.533 120.500 -0.084 0.000 2.317 1123 R HA 0.190 4.530 4.340 -0.000 0.000 0.208 1123 R C 1.402 177.612 176.300 -0.150 0.000 0.914 1123 R CA 0.532 56.574 56.100 -0.097 0.000 1.060 1123 R CB 0.192 30.400 30.300 -0.154 0.000 1.015 1123 R HN 0.444 nan 8.270 nan 0.000 0.498 1124 G N 1.181 109.873 108.800 -0.180 0.000 2.159 1124 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 1124 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 1124 G C 0.079 174.676 174.900 -0.504 0.000 0.986 1124 G CA -0.501 44.385 45.100 -0.357 0.000 0.651 1124 G HN 0.203 nan 8.290 nan 0.000 0.523 1125 I N 1.903 122.242 120.570 -0.385 0.000 2.328 1125 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 1125 I C -0.833 174.969 176.117 -0.526 0.000 1.012 1125 I CA -0.575 60.405 61.300 -0.533 0.000 1.195 1125 I CB 1.298 38.990 38.000 -0.514 0.000 1.350 1125 I HN -0.074 nan 8.210 nan 0.000 0.464 1126 D N 6.911 127.000 120.400 -0.518 0.000 2.473 1126 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 1126 D C -0.857 175.228 176.300 -0.357 0.000 1.089 1126 D CA -0.321 53.484 54.000 -0.324 0.000 0.883 1126 D CB 0.944 41.627 40.800 -0.196 0.000 1.029 1126 D HN 0.246 nan 8.370 nan 0.000 0.517 1127 Y N 1.007 121.229 120.300 -0.130 0.000 2.486 1127 Y HA 0.324 4.874 4.550 -0.000 0.000 0.348 1127 Y C 1.409 177.261 175.900 -0.080 0.000 1.000 1127 Y CA -0.540 57.490 58.100 -0.117 0.000 1.253 1127 Y CB 0.887 39.348 38.460 0.001 0.000 1.140 1127 Y HN 0.229 nan 8.280 nan 0.000 0.526 1128 G N 1.960 110.843 108.800 0.138 0.000 2.553 1128 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.278 1128 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.278 1128 G C 0.957 175.900 174.900 0.072 0.000 1.349 1128 G CA -0.411 44.742 45.100 0.089 0.000 1.037 1128 G HN 0.664 nan 8.290 nan 0.000 0.508 1129 N N -0.617 118.096 118.700 0.022 0.000 2.094 1129 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 1129 N C 2.314 177.788 175.510 -0.059 0.000 1.023 1129 N CA 2.112 55.138 53.050 -0.041 0.000 0.857 1129 N CB -0.148 38.318 38.487 -0.034 0.000 1.013 1129 N HN 0.297 nan 8.380 nan 0.000 0.426 1130 S N -1.066 114.633 115.700 -0.002 0.000 2.419 1130 S HA -0.042 4.428 4.470 -0.000 0.000 0.233 1130 S C 0.900 175.292 174.600 -0.348 0.000 1.016 1130 S CA 0.747 58.852 58.200 -0.159 0.000 0.974 1130 S CB -0.308 62.832 63.200 -0.100 0.000 0.786 1130 S HN 0.376 nan 8.310 nan 0.000 0.492 1131 F N 1.186 121.066 119.950 -0.115 0.000 2.660 1131 F HA 0.271 4.798 4.527 -0.000 0.000 0.302 1131 F C 1.286 176.932 175.800 -0.256 0.000 1.103 1131 F CA -0.087 57.816 58.000 -0.162 0.000 1.340 1131 F CB 0.041 39.036 39.000 -0.008 0.000 1.048 1131 F HN 0.092 nan 8.300 nan 0.000 0.551 1132 Q N -0.044 119.642 119.800 -0.189 0.000 2.465 1132 Q HA 0.205 4.545 4.340 -0.000 0.000 0.361 1132 Q C 1.723 177.632 176.000 -0.152 0.000 0.957 1132 Q CA -0.238 55.356 55.803 -0.348 0.000 1.065 1132 Q CB 0.477 28.870 28.738 -0.574 0.000 1.274 1132 Q HN 0.423 nan 8.270 nan 0.000 0.421 1133 G N 0.432 109.153 108.800 -0.130 0.000 2.776 1133 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.209 1133 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.209 1133 G C 0.593 175.425 174.900 -0.113 0.000 1.145 1133 G CA -0.107 44.901 45.100 -0.154 0.000 0.791 1133 G HN 0.311 nan 8.290 nan 0.000 0.530 1134 I N 0.995 121.546 120.570 -0.032 0.000 2.436 1134 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 1134 I C 0.904 176.975 176.117 -0.077 0.000 1.083 1134 I CA -0.469 60.786 61.300 -0.076 0.000 1.372 1134 I CB 1.467 39.398 38.000 -0.114 0.000 1.408 1134 I HN -0.101 nan 8.210 nan 0.000 0.516 1135 K N 4.768 125.086 120.400 -0.136 0.000 2.276 1135 K HA 0.245 4.565 4.320 -0.000 0.000 0.198 1135 K C 0.249 176.775 176.600 -0.123 0.000 1.052 1135 K CA 0.656 56.868 56.287 -0.125 0.000 0.984 1135 K CB 0.333 32.741 32.500 -0.154 0.000 0.836 1135 K HN 0.594 nan 8.250 nan 0.000 0.490 1136 Q N 0.090 119.802 119.800 -0.146 0.000 2.340 1136 Q HA 0.481 4.821 4.340 -0.000 0.000 0.276 1136 Q C -1.815 174.111 176.000 -0.122 0.000 1.048 1136 Q CA -0.764 54.967 55.803 -0.120 0.000 0.832 1136 Q CB 2.473 31.261 28.738 0.084 0.000 1.373 1136 Q HN -0.090 nan 8.270 nan 0.000 0.409 1137 L N 1.978 123.025 121.223 -0.293 0.000 2.470 1137 L HA 0.651 4.991 4.340 -0.000 0.000 0.268 1137 L C -2.306 174.369 176.870 -0.325 0.000 0.964 1137 L CA -0.008 54.702 54.840 -0.217 0.000 0.839 1137 L CB 1.408 43.268 42.059 -0.332 0.000 1.276 1137 L HN 0.633 nan 8.230 nan 0.000 0.403 1138 W N 4.057 125.331 121.300 -0.043 0.000 2.936 1138 W HA 0.699 5.359 4.660 0.000 0.000 0.338 1138 W C -0.649 175.869 176.519 -0.001 0.000 1.121 1138 W CA -0.651 56.691 57.345 -0.004 0.000 1.209 1138 W CB 1.785 31.282 29.460 0.063 0.000 1.420 1138 W HN 0.413 nan 8.180 nan 0.000 0.516 1139 K N 1.181 121.724 120.400 0.239 0.000 2.316 1139 K HA 0.822 5.142 4.320 -0.000 0.000 0.251 1139 K C -0.035 176.663 176.600 0.164 0.000 0.934 1139 K CA -0.460 55.927 56.287 0.166 0.000 0.802 1139 K CB 1.702 34.269 32.500 0.112 0.000 1.171 1139 K HN 0.701 nan 8.250 nan 0.000 0.426 1140 G N 1.094 109.976 108.800 0.136 0.000 3.251 1140 G HA2 0.189 4.149 3.960 -0.000 0.000 0.248 1140 G HA3 0.189 4.149 3.960 -0.000 0.000 0.248 1140 G C -1.372 173.576 174.900 0.080 0.000 1.320 1140 G CA -0.440 44.722 45.100 0.103 0.000 0.982 1140 G HN 0.498 nan 8.290 nan 0.000 0.575 1141 Q N -0.068 119.767 119.800 0.059 0.000 2.323 1141 Q HA 0.470 4.810 4.340 -0.000 0.000 0.257 1141 Q C 0.899 176.926 176.000 0.045 0.000 1.022 1141 Q CA 0.835 56.664 55.803 0.044 0.000 0.919 1141 Q CB 0.441 29.196 28.738 0.028 0.000 1.220 1141 Q HN 1.735 nan 8.270 nan 0.000 0.427 1142 G N 3.695 112.519 108.800 0.039 0.000 2.168 1142 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 1142 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 1142 G C -0.478 174.453 174.900 0.052 0.000 0.997 1142 G CA 0.814 45.933 45.100 0.032 0.000 0.708 1142 G HN 0.798 nan 8.290 nan 0.000 0.520 1143 K N -2.039 118.407 120.400 0.077 0.000 2.575 1143 K HA 0.863 5.183 4.320 -0.000 0.000 0.279 1143 K C -0.696 175.978 176.600 0.124 0.000 0.969 1143 K CA -0.594 55.755 56.287 0.104 0.000 0.868 1143 K CB 1.500 34.090 32.500 0.151 0.000 1.457 1143 K HN 1.358 nan 8.250 nan 0.000 0.426 1144 A N 0.994 123.891 122.820 0.128 0.000 2.566 1144 A HA 0.797 5.117 4.320 -0.000 0.000 0.292 1144 A C -2.085 175.585 177.584 0.144 0.000 1.112 1144 A CA -0.830 51.298 52.037 0.152 0.000 0.707 1144 A CB 1.899 21.001 19.000 0.171 0.000 1.302 1144 A HN 0.633 nan 8.150 nan 0.000 0.409 1145 L N 0.760 122.099 121.223 0.194 0.000 2.439 1145 L HA 0.791 5.131 4.340 -0.000 0.000 0.270 1145 L C -0.067 176.976 176.870 0.287 0.000 0.972 1145 L CA 0.201 55.179 54.840 0.231 0.000 0.836 1145 L CB 1.828 44.036 42.059 0.250 0.000 1.255 1145 L HN 1.096 nan 8.230 nan 0.000 0.404 1146 G N 3.201 112.119 108.800 0.197 0.000 2.513 1146 G HA2 0.426 4.386 3.960 -0.000 0.000 0.317 1146 G HA3 0.426 4.386 3.960 -0.000 0.000 0.317 1146 G C -1.533 173.321 174.900 -0.076 0.000 1.277 1146 G CA -0.733 44.412 45.100 0.075 0.000 0.955 1146 G HN 0.613 nan 8.290 nan 0.000 0.484 1147 K N 2.316 122.516 120.400 -0.334 0.000 2.262 1147 K HA 0.536 4.856 4.320 -0.000 0.000 0.282 1147 K C -0.698 175.644 176.600 -0.431 0.000 1.066 1147 K CA -0.414 55.400 56.287 -0.789 0.000 0.901 1147 K CB 0.587 32.383 32.500 -1.173 0.000 1.089 1147 K HN 0.375 nan 8.250 nan 0.000 0.476 1148 I N 3.074 123.423 120.570 -0.368 0.000 2.509 1148 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 1148 I C -0.714 175.266 176.117 -0.228 0.000 1.020 1148 I CA -0.786 60.369 61.300 -0.242 0.000 1.088 1148 I CB 2.150 40.042 38.000 -0.180 0.000 1.267 1148 I HN 0.655 nan 8.210 nan 0.000 0.430 1149 A N 6.263 128.962 122.820 -0.203 0.000 2.449 1149 A HA 0.677 4.997 4.320 -0.000 0.000 0.302 1149 A C -0.841 176.618 177.584 -0.208 0.000 1.048 1149 A CA -0.606 51.319 52.037 -0.187 0.000 0.708 1149 A CB 1.310 20.212 19.000 -0.163 0.000 1.274 1149 A HN 0.682 nan 8.150 nan 0.000 0.410 1150 L N 2.784 123.871 121.223 -0.227 0.000 2.584 1150 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 1150 L C -1.859 174.865 176.870 -0.244 0.000 1.195 1150 L CA -1.064 53.598 54.840 -0.297 0.000 0.920 1150 L CB 0.391 42.262 42.059 -0.313 0.000 1.173 1150 L HN 0.481 nan 8.230 nan 0.000 0.489 1151 P HA -0.057 nan 4.420 nan 0.000 0.268 1151 P C 0.470 177.674 177.300 -0.161 0.000 1.208 1151 P CA -0.221 62.764 63.100 -0.190 0.000 0.777 1151 P CB 0.470 32.054 31.700 -0.193 0.000 0.875 1152 E N 2.202 122.334 120.200 -0.114 0.000 2.130 1152 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 1152 E C 1.341 177.895 176.600 -0.078 0.000 0.998 1152 E CA 1.532 57.881 56.400 -0.086 0.000 0.806 1152 E CB -0.595 29.067 29.700 -0.062 0.000 0.738 1152 E HN 0.652 nan 8.360 nan 0.000 0.459 1153 E N 1.885 122.039 120.200 -0.076 0.000 2.204 1153 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 1153 E C 2.137 178.706 176.600 -0.052 0.000 0.989 1153 E CA 1.504 57.875 56.400 -0.048 0.000 0.824 1153 E CB -0.479 29.203 29.700 -0.029 0.000 0.756 1153 E HN 0.739 nan 8.360 nan 0.000 0.477 1154 I N -3.835 116.663 120.570 -0.120 0.000 4.154 1154 I HA 0.485 4.655 4.170 -0.000 0.000 0.334 1154 I C 2.019 178.025 176.117 -0.185 0.000 1.371 1154 I CA -0.028 61.181 61.300 -0.151 0.000 1.110 1154 I CB 0.708 38.525 38.000 -0.305 0.000 1.085 1154 I HN -0.008 nan 8.210 nan 0.000 0.398 1155 A N 2.166 124.893 122.820 -0.154 0.000 1.940 1155 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 1155 A C 2.309 179.856 177.584 -0.061 0.000 1.176 1155 A CA 2.005 53.965 52.037 -0.129 0.000 0.631 1155 A CB -1.420 17.519 19.000 -0.102 0.000 0.814 1155 A HN 0.559 nan 8.150 nan 0.000 0.446 1156 G N -1.081 107.702 108.800 -0.028 0.000 2.470 1156 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.220 1156 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.220 1156 G C 1.436 176.365 174.900 0.048 0.000 1.121 1156 G CA 0.844 45.949 45.100 0.008 0.000 0.766 1156 G HN 0.693 nan 8.290 nan 0.000 0.553 1157 Q N -0.032 119.819 119.800 0.085 0.000 2.451 1157 Q HA 0.266 4.606 4.340 -0.000 0.000 0.206 1157 Q C 2.771 178.936 176.000 0.275 0.000 0.947 1157 Q CA 0.365 56.299 55.803 0.219 0.000 0.937 1157 Q CB 0.023 28.991 28.738 0.384 0.000 1.025 1157 Q HN 0.463 nan 8.270 nan 0.000 0.511 1158 A N 1.245 124.153 122.820 0.147 0.000 2.024 1158 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 1158 A C 2.291 179.948 177.584 0.122 0.000 1.164 1158 A CA 1.893 54.008 52.037 0.130 0.000 0.643 1158 A CB -0.830 18.192 19.000 0.036 0.000 0.806 1158 A HN 0.494 nan 8.150 nan 0.000 0.451 1159 T N -3.052 111.551 114.554 0.082 0.000 3.072 1159 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 1159 T C 0.903 175.611 174.700 0.014 0.000 1.127 1159 T CA 1.211 63.337 62.100 0.043 0.000 1.107 1159 T CB -0.158 68.724 68.868 0.022 0.000 0.910 1159 T HN 0.417 nan 8.240 nan 0.000 0.513 1160 D N -0.318 120.086 120.400 0.007 0.000 2.354 1160 D HA 0.177 4.817 4.640 -0.000 0.000 0.209 1160 D C -0.317 175.746 176.300 -0.395 0.000 1.015 1160 D CA 0.336 54.215 54.000 -0.201 0.000 0.867 1160 D CB 0.262 40.883 40.800 -0.299 0.000 0.933 1160 D HN 0.461 nan 8.370 nan 0.000 0.520 1161 Y N 0.368 120.638 120.300 -0.051 0.000 2.602 1161 Y HA 0.196 4.746 4.550 -0.000 0.000 0.342 1161 Y C 1.421 177.337 175.900 0.028 0.000 1.029 1161 Y CA -0.942 57.147 58.100 -0.019 0.000 1.080 1161 Y CB 1.437 39.842 38.460 -0.092 0.000 1.284 1161 Y HN -0.397 nan 8.280 nan 0.000 0.485 1162 Q N 0.759 120.701 119.800 0.236 0.000 1.961 1162 Q HA 0.127 4.467 4.340 -0.000 0.000 0.197 1162 Q C -0.374 175.678 176.000 0.087 0.000 0.977 1162 Q CA 1.154 57.025 55.803 0.113 0.000 0.830 1162 Q CB 0.090 28.866 28.738 0.062 0.000 0.896 1162 Q HN 0.551 nan 8.270 nan 0.000 0.437 1163 L N 1.543 122.809 121.223 0.071 0.000 2.372 1163 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 1163 L C -0.156 176.674 176.870 -0.066 0.000 0.989 1163 L CA -0.646 54.197 54.840 0.006 0.000 0.841 1163 L CB 1.684 43.726 42.059 -0.029 0.000 1.225 1163 L HN 0.309 nan 8.230 nan 0.000 0.414 1164 H N 5.531 124.459 119.070 -0.236 0.000 3.125 1164 H HA -0.019 4.537 4.556 -0.000 0.000 0.310 1164 H C -1.798 173.206 175.328 -0.541 0.000 0.980 1164 H CA -0.749 54.949 56.048 -0.584 0.000 1.422 1164 H CB 1.405 30.806 29.762 -0.601 0.000 1.432 1164 H HN 0.371 nan 8.280 nan 0.000 0.577 1165 P HA -0.173 nan 4.420 nan 0.000 0.217 1165 P C 1.017 178.130 177.300 -0.311 0.000 1.151 1165 P CA 2.208 65.087 63.100 -0.367 0.000 0.849 1165 P CB 0.110 31.584 31.700 -0.377 0.000 0.787 1166 A N -1.287 121.263 122.820 -0.450 0.000 1.968 1166 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 1166 A C 2.158 179.417 177.584 -0.543 0.000 1.169 1166 A CA 0.997 52.484 52.037 -0.916 0.000 0.638 1166 A CB -1.480 16.658 19.000 -1.437 0.000 0.812 1166 A HN 0.191 nan 8.150 nan 0.000 0.446 1167 L N -1.053 119.934 121.223 -0.393 0.000 2.023 1167 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 1167 L C 2.295 179.055 176.870 -0.182 0.000 1.073 1167 L CA 1.399 56.073 54.840 -0.276 0.000 0.745 1167 L CB -0.237 41.688 42.059 -0.224 0.000 0.900 1167 L HN 0.334 nan 8.230 nan 0.000 0.435 1168 L N 0.138 121.271 121.223 -0.149 0.000 2.083 1168 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 1168 L C 1.975 178.802 176.870 -0.073 0.000 1.083 1168 L CA 2.215 56.999 54.840 -0.094 0.000 0.752 1168 L CB -0.797 41.215 42.059 -0.079 0.000 0.899 1168 L HN 0.451 nan 8.230 nan 0.000 0.433 1169 D N -0.874 119.477 120.400 -0.081 0.000 2.144 1169 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 1169 D C 2.180 178.439 176.300 -0.069 0.000 0.984 1169 D CA 1.272 55.260 54.000 -0.019 0.000 0.834 1169 D CB 0.034 40.914 40.800 0.132 0.000 0.955 1169 D HN 0.426 nan 8.370 nan 0.000 0.465 1170 A N 0.494 123.242 122.820 -0.120 0.000 1.908 1170 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 1170 A C 2.367 179.912 177.584 -0.065 0.000 1.181 1170 A CA 2.224 54.191 52.037 -0.116 0.000 0.627 1170 A CB -1.120 17.797 19.000 -0.138 0.000 0.818 1170 A HN 0.338 nan 8.150 nan 0.000 0.445 1171 A N -0.083 122.704 122.820 -0.055 0.000 1.877 1171 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 1171 A C 2.112 179.712 177.584 0.027 0.000 1.186 1171 A CA 1.546 53.573 52.037 -0.017 0.000 0.620 1171 A CB -0.660 18.327 19.000 -0.021 0.000 0.822 1171 A HN 0.495 nan 8.150 nan 0.000 0.443 1172 L N -0.849 120.392 121.223 0.030 0.000 2.275 1172 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 1172 L C 2.603 179.551 176.870 0.130 0.000 1.119 1172 L CA 1.092 55.976 54.840 0.074 0.000 0.790 1172 L CB -0.711 41.391 42.059 0.071 0.000 0.919 1172 L HN 0.502 nan 8.230 nan 0.000 0.443 1173 Q N 0.192 120.054 119.800 0.103 0.000 2.364 1173 Q HA -0.146 4.194 4.340 -0.000 0.000 0.209 1173 Q C 2.132 178.384 176.000 0.420 0.000 0.977 1173 Q CA 1.118 57.051 55.803 0.216 0.000 0.885 1173 Q CB -0.039 28.740 28.738 0.068 0.000 0.941 1173 Q HN 0.602 nan 8.270 nan 0.000 0.464 1174 I N -0.010 120.724 120.570 0.273 0.000 3.059 1174 I HA -0.186 3.984 4.170 -0.000 0.000 0.270 1174 I C 1.697 177.962 176.117 0.247 0.000 1.238 1174 I CA 0.282 61.770 61.300 0.312 0.000 1.478 1174 I CB -0.047 38.053 38.000 0.166 0.000 1.097 1174 I HN 0.199 nan 8.210 nan 0.000 0.455 1175 L N 0.856 122.187 121.223 0.180 0.000 1.997 1175 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 1175 L C 2.722 179.610 176.870 0.030 0.000 1.074 1175 L CA 1.961 56.862 54.840 0.102 0.000 0.763 1175 L CB -1.245 40.885 42.059 0.117 0.000 0.890 1175 L HN 0.359 nan 8.230 nan 0.000 0.434 1176 G N -1.379 107.443 108.800 0.037 0.000 2.469 1176 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 1176 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 1176 G C 1.333 176.140 174.900 -0.155 0.000 1.136 1176 G CA 0.837 45.898 45.100 -0.065 0.000 0.759 1176 G HN 0.459 nan 8.290 nan 0.000 0.562 1177 H N 0.307 119.423 119.070 0.075 0.000 2.495 1177 H HA 0.163 4.719 4.556 -0.000 0.000 0.287 1177 H C 2.762 178.109 175.328 0.031 0.000 1.033 1177 H CA 0.896 56.979 56.048 0.059 0.000 1.307 1177 H CB -0.117 29.694 29.762 0.082 0.000 1.401 1177 H HN 0.434 nan 8.280 nan 0.000 0.555 1178 A N 0.599 123.481 122.820 0.105 0.000 2.072 1178 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 1178 A C 2.427 179.993 177.584 -0.030 0.000 1.156 1178 A CA 0.384 52.451 52.037 0.050 0.000 0.701 1178 A CB -0.275 18.751 19.000 0.043 0.000 0.816 1178 A HN 0.218 nan 8.150 nan 0.000 0.458 1179 I N -1.752 118.744 120.570 -0.124 0.000 2.429 1179 I HA 0.220 4.390 4.170 -0.000 0.000 0.247 1179 I C 1.548 177.590 176.117 -0.125 0.000 1.099 1179 I CA 0.989 62.148 61.300 -0.234 0.000 1.422 1179 I CB 0.076 37.685 38.000 -0.650 0.000 1.112 1179 I HN 0.432 nan 8.210 nan 0.000 0.430 1180 G N -0.385 108.375 108.800 -0.066 0.000 2.562 1180 G HA2 0.091 4.051 3.960 -0.000 0.000 0.190 1180 G HA3 0.091 4.051 3.960 -0.000 0.000 0.190 1180 G C -1.588 173.339 174.900 0.044 0.000 1.196 1180 G CA -0.429 44.675 45.100 0.007 0.000 0.986 1180 G HN 0.008 nan 8.290 nan 0.000 0.512 1181 N N 1.022 119.752 118.700 0.050 0.000 2.462 1181 N HA 0.307 5.047 4.740 -0.000 0.000 0.242 1181 N C 1.513 177.042 175.510 0.030 0.000 1.010 1181 N CA 0.465 53.550 53.050 0.058 0.000 0.939 1181 N CB 1.339 39.855 38.487 0.048 0.000 1.127 1181 N HN 0.559 nan 8.380 nan 0.000 0.509 1182 T N 0.288 114.844 114.554 0.004 0.000 2.929 1182 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 1182 T C 1.245 175.905 174.700 -0.066 0.000 1.085 1182 T CA 1.060 63.109 62.100 -0.085 0.000 1.125 1182 T CB -0.063 68.665 68.868 -0.232 0.000 0.874 1182 T HN 0.643 nan 8.240 nan 0.000 0.494 1183 E N 1.431 121.623 120.200 -0.013 0.000 2.152 1183 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 1183 E C 2.015 178.603 176.600 -0.020 0.000 0.983 1183 E CA 1.545 57.935 56.400 -0.015 0.000 0.818 1183 E CB 0.014 29.720 29.700 0.009 0.000 0.758 1183 E HN 0.807 nan 8.360 nan 0.000 0.467 1184 T N -2.428 112.120 114.554 -0.009 0.000 2.985 1184 T HA 0.058 4.408 4.350 -0.000 0.000 0.254 1184 T C 0.560 175.255 174.700 -0.008 0.000 1.021 1184 T CA -0.398 61.698 62.100 -0.006 0.000 0.957 1184 T CB 0.210 69.082 68.868 0.006 0.000 1.047 1184 T HN -0.108 nan 8.240 nan 0.000 0.511 1185 D N 3.620 124.017 120.400 -0.005 0.000 2.382 1185 D HA 0.029 4.668 4.640 -0.000 0.000 0.259 1185 D C 0.586 176.855 176.300 -0.051 0.000 1.224 1185 D CA 0.061 54.065 54.000 0.006 0.000 0.894 1185 D CB 1.014 41.855 40.800 0.069 0.000 1.127 1185 D HN 0.423 nan 8.370 nan 0.000 0.487 1186 D N 2.640 123.008 120.400 -0.053 0.000 2.363 1186 D HA -0.090 4.550 4.640 -0.000 0.000 0.226 1186 D C -0.062 176.157 176.300 -0.135 0.000 1.020 1186 D CA 0.355 54.308 54.000 -0.078 0.000 0.892 1186 D CB 0.310 41.080 40.800 -0.051 0.000 0.900 1186 D HN 0.056 nan 8.370 nan 0.000 0.531 1187 K N 0.561 120.833 120.400 -0.214 0.000 2.123 1187 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 1187 K C -0.541 175.743 176.600 -0.527 0.000 0.960 1187 K CA -0.895 55.154 56.287 -0.397 0.000 0.872 1187 K CB 2.092 34.247 32.500 -0.575 0.000 1.079 1187 K HN 0.047 nan 8.250 nan 0.000 0.440 1188 A N 3.152 125.707 122.820 -0.441 0.000 2.249 1188 A HA 0.451 4.771 4.320 -0.000 0.000 0.314 1188 A C -1.126 176.250 177.584 -0.347 0.000 1.290 1188 A CA -0.545 51.294 52.037 -0.330 0.000 0.893 1188 A CB -0.137 18.767 19.000 -0.161 0.000 1.165 1188 A HN 0.603 nan 8.150 nan 0.000 0.530 1189 Y N 3.168 123.463 120.300 -0.008 0.000 2.535 1189 Y HA 0.459 5.009 4.550 -0.000 0.000 0.349 1189 Y C -0.117 175.834 175.900 0.084 0.000 0.992 1189 Y CA -0.093 58.026 58.100 0.031 0.000 1.248 1189 Y CB 0.554 39.024 38.460 0.017 0.000 1.124 1189 Y HN 0.472 nan 8.280 nan 0.000 0.520 1190 L N 6.140 127.478 121.223 0.191 0.000 2.356 1190 L HA 0.516 4.856 4.340 -0.000 0.000 0.277 1190 L C -2.582 174.382 176.870 0.155 0.000 0.996 1190 L CA -2.555 52.393 54.840 0.180 0.000 0.822 1190 L CB 2.015 44.161 42.059 0.145 0.000 1.256 1190 L HN 0.311 nan 8.230 nan 0.000 0.413 1191 P HA -0.044 nan 4.420 nan 0.000 0.264 1191 P C 0.134 177.504 177.300 0.116 0.000 1.193 1191 P CA 0.232 63.407 63.100 0.125 0.000 0.763 1191 P CB 1.344 33.114 31.700 0.117 0.000 0.810 1192 V N 2.578 122.551 119.914 0.098 0.000 3.473 1192 V HA 0.510 4.630 4.120 -0.000 0.000 0.253 1192 V C 0.428 176.563 176.094 0.069 0.000 1.340 1192 V CA 1.162 63.513 62.300 0.085 0.000 1.103 1192 V CB 0.336 32.203 31.823 0.073 0.000 0.881 1192 V HN 0.687 nan 8.190 nan 0.000 0.451 1193 G N 0.573 109.413 108.800 0.067 0.000 2.677 1193 G HA2 0.630 4.590 3.960 -0.000 0.000 0.291 1193 G HA3 0.630 4.590 3.960 -0.000 0.000 0.291 1193 G C -1.672 173.261 174.900 0.055 0.000 1.435 1193 G CA -0.198 44.935 45.100 0.054 0.000 0.826 1193 G HN 0.688 nan 8.290 nan 0.000 0.491 1194 I N -1.909 118.691 120.570 0.050 0.000 2.769 1194 I HA 0.624 4.794 4.170 -0.000 0.000 0.298 1194 I C -0.548 175.595 176.117 0.044 0.000 1.128 1194 I CA -1.050 60.278 61.300 0.047 0.000 1.031 1194 I CB 2.673 40.701 38.000 0.046 0.000 1.235 1194 I HN 0.301 nan 8.210 nan 0.000 0.423 1195 D N 2.929 123.352 120.400 0.039 0.000 2.149 1195 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 1195 D C -0.133 176.189 176.300 0.037 0.000 0.967 1195 D CA 1.548 55.569 54.000 0.035 0.000 0.848 1195 D CB 0.221 41.035 40.800 0.025 0.000 0.998 1195 D HN 0.525 nan 8.370 nan 0.000 0.474 1196 K N -0.191 120.228 120.400 0.031 0.000 2.525 1196 K HA 0.458 4.778 4.320 -0.000 0.000 0.254 1196 K C -1.574 175.038 176.600 0.020 0.000 0.934 1196 K CA -0.822 55.482 56.287 0.029 0.000 0.802 1196 K CB 2.968 35.478 32.500 0.018 0.000 1.295 1196 K HN -0.141 nan 8.250 nan 0.000 0.433 1197 L N 2.199 123.429 121.223 0.011 0.000 2.356 1197 L HA 0.504 4.844 4.340 -0.000 0.000 0.277 1197 L C -1.593 175.237 176.870 -0.067 0.000 0.996 1197 L CA -0.112 54.716 54.840 -0.021 0.000 0.822 1197 L CB 1.259 43.310 42.059 -0.012 0.000 1.256 1197 L HN 0.505 nan 8.230 nan 0.000 0.413 1198 K N 4.238 124.551 120.400 -0.146 0.000 2.443 1198 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 1198 K C -1.431 174.826 176.600 -0.572 0.000 0.933 1198 K CA -0.646 55.443 56.287 -0.329 0.000 0.792 1198 K CB 2.439 34.741 32.500 -0.330 0.000 1.185 1198 K HN 0.645 nan 8.250 nan 0.000 0.425 1199 Q N 2.203 121.679 119.800 -0.540 0.000 2.337 1199 Q HA 0.291 4.631 4.340 -0.000 0.000 0.266 1199 Q C -0.849 174.857 176.000 -0.489 0.000 1.023 1199 Q CA -0.425 55.106 55.803 -0.453 0.000 0.829 1199 Q CB 0.945 29.573 28.738 -0.182 0.000 1.306 1199 Q HN 0.680 nan 8.270 nan 0.000 0.449 1200 Y N 1.451 121.760 120.300 0.016 0.000 2.430 1200 Y HA 0.382 4.932 4.550 -0.000 0.000 0.248 1200 Y C 0.327 176.235 175.900 0.014 0.000 1.108 1200 Y CA -0.299 57.810 58.100 0.015 0.000 1.264 1200 Y CB 1.059 39.526 38.460 0.013 0.000 1.172 1200 Y HN 0.395 nan 8.280 nan 0.000 0.520 1201 R N 0.522 121.093 120.500 0.119 0.000 2.651 1201 R HA 0.348 4.688 4.340 -0.000 0.000 0.278 1201 R C -1.044 175.283 176.300 0.045 0.000 1.010 1201 R CA -0.673 55.475 56.100 0.081 0.000 0.896 1201 R CB 1.336 31.686 30.300 0.083 0.000 1.211 1201 R HN -0.102 nan 8.270 nan 0.000 0.456 1202 Q N 0.983 120.806 119.800 0.039 0.000 2.260 1202 Q HA 0.238 4.578 4.340 -0.000 0.000 0.242 1202 Q C -0.624 175.394 176.000 0.030 0.000 0.932 1202 Q CA 0.227 56.049 55.803 0.031 0.000 0.891 1202 Q CB 1.529 30.284 28.738 0.028 0.000 1.222 1202 Q HN 0.855 nan 8.270 nan 0.000 0.453 1203 T N 0.719 115.293 114.554 0.033 0.000 3.173 1203 T HA -0.142 4.208 4.350 -0.000 0.000 0.441 1203 T C -0.113 174.599 174.700 0.019 0.000 0.771 1203 T CA 0.237 62.355 62.100 0.030 0.000 2.303 1203 T CB -1.725 67.158 68.868 0.025 0.000 1.682 1203 T HN 0.460 nan 8.240 nan 0.000 0.651 1204 I N 2.532 123.111 120.570 0.015 0.000 2.312 1204 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 1204 I C 1.596 177.695 176.117 -0.031 0.000 1.008 1204 I CA -0.425 60.873 61.300 -0.003 0.000 1.226 1204 I CB 1.594 39.592 38.000 -0.003 0.000 1.371 1204 I HN 0.664 nan 8.210 nan 0.000 0.468 1205 T N 1.322 115.850 114.554 -0.043 0.000 2.999 1205 T HA 0.157 4.507 4.350 -0.000 0.000 0.247 1205 T C 0.362 175.003 174.700 -0.099 0.000 1.012 1205 T CA -0.093 61.962 62.100 -0.076 0.000 1.048 1205 T CB 0.340 69.171 68.868 -0.061 0.000 1.020 1205 T HN 0.638 nan 8.240 nan 0.000 0.478 1206 Q N 0.835 120.589 119.800 -0.078 0.000 2.309 1206 Q HA 0.700 5.040 4.340 -0.000 0.000 0.273 1206 Q C -1.334 174.620 176.000 -0.076 0.000 1.040 1206 Q CA -1.264 54.477 55.803 -0.103 0.000 0.834 1206 Q CB 2.849 31.521 28.738 -0.109 0.000 1.345 1206 Q HN 0.298 nan 8.270 nan 0.000 0.414 1207 V N -1.907 117.936 119.914 -0.118 0.000 3.159 1207 V HA 0.727 4.847 4.120 -0.000 0.000 0.308 1207 V C -1.737 174.272 176.094 -0.143 0.000 1.190 1207 V CA -1.003 61.268 62.300 -0.047 0.000 1.037 1207 V CB 1.723 33.536 31.823 -0.016 0.000 1.060 1207 V HN 0.854 nan 8.190 nan 0.000 0.437 1208 W N 1.250 122.534 121.300 -0.027 0.000 2.361 1208 W HA 0.815 5.475 4.660 0.000 0.000 0.309 1208 W C 0.306 176.797 176.519 -0.047 0.000 1.122 1208 W CA -0.087 57.240 57.345 -0.030 0.000 1.208 1208 W CB 1.762 31.200 29.460 -0.037 0.000 1.246 1208 W HN 0.954 nan 8.180 nan 0.000 0.490 1209 A N 5.240 128.144 122.820 0.140 0.000 2.260 1209 A HA 0.706 5.026 4.320 -0.000 0.000 0.314 1209 A C -0.799 176.817 177.584 0.054 0.000 1.257 1209 A CA -0.652 51.423 52.037 0.063 0.000 0.871 1209 A CB 0.127 19.138 19.000 0.018 0.000 1.166 1209 A HN 0.645 nan 8.150 nan 0.000 0.522 1210 I N 3.574 124.126 120.570 -0.030 0.000 2.328 1210 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 1210 I C -0.690 175.373 176.117 -0.090 0.000 1.012 1210 I CA -0.560 60.656 61.300 -0.140 0.000 1.195 1210 I CB 1.563 39.306 38.000 -0.430 0.000 1.350 1210 I HN 0.280 nan 8.210 nan 0.000 0.464 1211 V N 6.356 126.256 119.914 -0.023 0.000 2.417 1211 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 1211 V C -0.195 175.916 176.094 0.029 0.000 1.024 1211 V CA -0.556 61.753 62.300 0.014 0.000 0.861 1211 V CB 1.552 33.407 31.823 0.053 0.000 0.985 1211 V HN 0.690 nan 8.190 nan 0.000 0.436 1212 E N 5.146 125.362 120.200 0.027 0.000 2.263 1212 E HA 0.654 5.004 4.350 -0.000 0.000 0.268 1212 E C -1.419 175.198 176.600 0.029 0.000 0.884 1212 E CA -0.562 55.865 56.400 0.045 0.000 0.766 1212 E CB 2.894 32.634 29.700 0.067 0.000 1.196 1212 E HN 0.557 nan 8.360 nan 0.000 0.416 1213 I N 3.483 124.064 120.570 0.019 0.000 2.468 1213 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 1213 I C -2.439 173.678 176.117 -0.001 0.000 1.039 1213 I CA -2.359 58.940 61.300 -0.001 0.000 1.074 1213 I CB 1.851 39.828 38.000 -0.037 0.000 1.228 1213 I HN 0.217 nan 8.210 nan 0.000 0.436 1214 P HA 0.015 nan 4.420 nan 0.000 0.268 1214 P C -0.223 177.075 177.300 -0.003 0.000 1.204 1214 P CA -0.186 62.918 63.100 0.007 0.000 0.768 1214 P CB 0.528 32.234 31.700 0.011 0.000 0.842 1215 E N 3.310 123.509 120.200 -0.002 0.000 2.502 1215 E HA -0.129 4.221 4.350 -0.000 0.000 0.261 1215 E C 0.093 176.692 176.600 -0.002 0.000 0.974 1215 E CA 0.152 56.548 56.400 -0.006 0.000 0.936 1215 E CB -0.136 29.564 29.700 0.001 0.000 0.926 1215 E HN 0.394 nan 8.360 nan 0.000 0.459 1216 N N 1.920 120.617 118.700 -0.005 0.000 2.725 1216 N HA -0.177 4.562 4.740 -0.000 0.000 0.249 1216 N C -0.623 174.894 175.510 0.013 0.000 1.103 1216 N CA 1.502 54.557 53.050 0.008 0.000 0.707 1216 N CB -1.852 36.644 38.487 0.015 0.000 1.043 1216 N HN 0.670 nan 8.380 nan 0.000 0.553 1217 T N -3.302 111.254 114.554 0.003 0.000 2.907 1217 T HA 0.741 5.091 4.350 -0.000 0.000 0.290 1217 T C 0.696 175.402 174.700 0.011 0.000 1.066 1217 T CA -0.919 61.189 62.100 0.013 0.000 1.012 1217 T CB 1.844 70.719 68.868 0.012 0.000 1.184 1217 T HN 0.069 nan 8.240 nan 0.000 0.522 1218 L N 0.273 121.516 121.223 0.033 0.000 3.141 1218 L HA 0.498 4.838 4.340 -0.000 0.000 0.267 1218 L C 0.264 177.160 176.870 0.044 0.000 1.281 1218 L CA -0.321 54.549 54.840 0.051 0.000 1.037 1218 L CB 0.029 42.147 42.059 0.098 0.000 1.407 1218 L HN 0.629 nan 8.230 nan 0.000 0.566 1219 K N 0.417 120.833 120.400 0.026 0.000 2.601 1219 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 1219 K C -0.568 176.045 176.600 0.021 0.000 0.966 1219 K CA -0.354 55.950 56.287 0.029 0.000 0.827 1219 K CB 2.078 34.596 32.500 0.030 0.000 1.178 1219 K HN 0.109 nan 8.250 nan 0.000 0.437 1220 G N 0.707 109.521 108.800 0.024 0.000 3.166 1220 G HA2 0.562 4.522 3.960 -0.000 0.000 0.267 1220 G HA3 0.562 4.522 3.960 -0.000 0.000 0.267 1220 G C -1.277 173.638 174.900 0.026 0.000 1.256 1220 G CA -0.677 44.436 45.100 0.022 0.000 0.859 1220 G HN 0.571 nan 8.290 nan 0.000 0.590 1221 S N -0.951 114.763 115.700 0.025 0.000 2.570 1221 S HA 0.780 5.250 4.470 -0.000 0.000 0.286 1221 S C -1.043 173.567 174.600 0.016 0.000 1.099 1221 S CA -0.727 57.487 58.200 0.023 0.000 0.913 1221 S CB 2.006 65.220 63.200 0.024 0.000 1.085 1221 S HN 0.577 nan 8.310 nan 0.000 0.480 1222 I N 1.528 122.106 120.570 0.015 0.000 2.466 1222 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 1222 I C -0.636 175.483 176.117 0.004 0.000 1.026 1222 I CA -0.585 60.719 61.300 0.007 0.000 1.078 1222 I CB 1.771 39.781 38.000 0.015 0.000 1.249 1222 I HN 0.749 nan 8.210 nan 0.000 0.429 1223 K N 6.786 127.175 120.400 -0.018 0.000 2.323 1223 K HA 0.663 4.983 4.320 -0.000 0.000 0.259 1223 K C -1.047 175.554 176.600 0.002 0.000 0.947 1223 K CA -0.592 55.691 56.287 -0.007 0.000 0.819 1223 K CB 2.600 35.072 32.500 -0.046 0.000 1.109 1223 K HN 0.452 nan 8.250 nan 0.000 0.429 1224 L N 4.171 125.415 121.223 0.034 0.000 2.272 1224 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 1224 L C -0.093 176.819 176.870 0.070 0.000 1.032 1224 L CA -1.092 53.775 54.840 0.046 0.000 0.810 1224 L CB 1.032 43.109 42.059 0.031 0.000 1.205 1224 L HN 0.372 nan 8.230 nan 0.000 0.422 1225 V N -1.007 118.963 119.914 0.094 0.000 3.001 1225 V HA 0.636 4.756 4.120 -0.000 0.000 0.314 1225 V C -0.558 175.627 176.094 0.151 0.000 1.099 1225 V CA -0.919 61.439 62.300 0.097 0.000 0.989 1225 V CB 2.074 33.928 31.823 0.052 0.000 1.040 1225 V HN 0.741 nan 8.190 nan 0.000 0.434 1226 D N 1.471 121.943 120.400 0.119 0.000 2.440 1226 D HA 0.187 4.827 4.640 -0.000 0.000 0.269 1226 D C 0.683 177.094 176.300 0.186 0.000 1.249 1226 D CA -0.421 53.667 54.000 0.148 0.000 1.055 1226 D CB 0.117 40.970 40.800 0.088 0.000 1.104 1226 D HN 0.437 nan 8.370 nan 0.000 0.561 1227 N N -0.884 117.931 118.700 0.192 0.000 2.520 1227 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 1227 N C 0.859 176.370 175.510 0.002 0.000 1.068 1227 N CA 0.619 53.765 53.050 0.161 0.000 0.911 1227 N CB -0.058 38.550 38.487 0.200 0.000 0.961 1227 N HN 0.503 nan 8.380 nan 0.000 0.446 1228 Q N -0.922 118.882 119.800 0.008 0.000 2.282 1228 Q HA 0.268 4.608 4.340 -0.000 0.000 0.206 1228 Q C 0.791 176.768 176.000 -0.038 0.000 0.878 1228 Q CA 0.164 55.952 55.803 -0.025 0.000 0.944 1228 Q CB 0.709 29.443 28.738 -0.006 0.000 1.100 1228 Q HN 0.322 nan 8.270 nan 0.000 0.509 1229 G N 0.417 109.195 108.800 -0.037 0.000 2.159 1229 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 1229 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 1229 G C 0.118 175.011 174.900 -0.011 0.000 0.977 1229 G CA 0.212 45.290 45.100 -0.037 0.000 0.652 1229 G HN 0.292 nan 8.290 nan 0.000 0.531 1230 S N 0.056 115.757 115.700 0.002 0.000 2.549 1230 S HA 0.430 4.900 4.470 -0.000 0.000 0.283 1230 S C 0.360 174.974 174.600 0.023 0.000 1.320 1230 S CA -0.295 57.907 58.200 0.004 0.000 1.058 1230 S CB 1.530 64.737 63.200 0.011 0.000 0.882 1230 S HN 0.716 nan 8.310 nan 0.000 0.498 1231 L N 4.937 126.164 121.223 0.007 0.000 2.361 1231 L HA 0.268 4.608 4.340 -0.000 0.000 0.278 1231 L C 0.492 177.456 176.870 0.156 0.000 1.113 1231 L CA 0.491 55.363 54.840 0.054 0.000 0.849 1231 L CB -0.038 42.015 42.059 -0.009 0.000 1.155 1231 L HN 0.744 nan 8.230 nan 0.000 0.452 1232 L N 4.756 126.085 121.223 0.177 0.000 2.316 1232 L HA 0.498 4.838 4.340 -0.000 0.000 0.207 1232 L C 0.628 177.613 176.870 0.191 0.000 1.070 1232 L CA 0.484 55.430 54.840 0.177 0.000 0.820 1232 L CB -0.201 41.914 42.059 0.094 0.000 0.992 1232 L HN 0.765 nan 8.230 nan 0.000 0.466 1233 A N 0.475 123.394 122.820 0.165 0.000 2.599 1233 A HA 0.599 4.919 4.320 -0.000 0.000 0.294 1233 A C -1.495 176.132 177.584 0.073 0.000 1.055 1233 A CA -0.531 51.516 52.037 0.016 0.000 0.683 1233 A CB 1.346 20.322 19.000 -0.041 0.000 1.278 1233 A HN 0.150 nan 8.150 nan 0.000 0.412 1234 E N 0.950 121.165 120.200 0.025 0.000 2.366 1234 E HA 0.739 5.089 4.350 -0.000 0.000 0.278 1234 E C -1.692 174.919 176.600 0.017 0.000 0.923 1234 E CA -0.786 55.650 56.400 0.059 0.000 0.761 1234 E CB 1.845 31.628 29.700 0.138 0.000 1.231 1234 E HN 0.509 nan 8.360 nan 0.000 0.443 1235 I N 1.903 122.486 120.570 0.023 0.000 2.378 1235 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 1235 I C -0.391 175.744 176.117 0.029 0.000 0.992 1235 I CA -0.720 60.593 61.300 0.021 0.000 1.154 1235 I CB 1.749 39.761 38.000 0.020 0.000 1.315 1235 I HN 0.503 nan 8.210 nan 0.000 0.448 1236 E N 4.228 124.446 120.200 0.030 0.000 2.191 1236 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 1236 E C 0.355 176.972 176.600 0.028 0.000 0.972 1236 E CA -0.546 55.871 56.400 0.030 0.000 0.804 1236 E CB 1.639 31.356 29.700 0.028 0.000 1.110 1236 E HN 0.875 nan 8.360 nan 0.000 0.394 1237 G N 3.069 111.885 108.800 0.028 0.000 2.298 1237 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 1237 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 1237 G C -0.186 174.735 174.900 0.035 0.000 1.075 1237 G CA -0.071 45.047 45.100 0.029 0.000 0.960 1237 G HN 0.482 nan 8.290 nan 0.000 0.502 1238 L N 0.455 121.701 121.223 0.037 0.000 2.456 1238 L HA 0.433 4.773 4.340 -0.000 0.000 0.277 1238 L C 1.106 178.007 176.870 0.051 0.000 1.124 1238 L CA -0.419 54.448 54.840 0.046 0.000 0.880 1238 L CB 0.186 42.273 42.059 0.047 0.000 1.192 1238 L HN 0.342 nan 8.230 nan 0.000 0.463 1239 R N 3.866 124.399 120.500 0.056 0.000 2.349 1239 R HA 0.576 4.916 4.340 -0.000 0.000 0.299 1239 R C -0.876 175.472 176.300 0.081 0.000 1.027 1239 R CA -0.560 55.577 56.100 0.062 0.000 0.958 1239 R CB 1.702 32.035 30.300 0.055 0.000 1.047 1239 R HN 0.552 nan 8.270 nan 0.000 0.468 1240 V N -1.076 118.896 119.914 0.098 0.000 2.864 1240 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 1240 V C 0.167 176.339 176.094 0.130 0.000 1.073 1240 V CA -0.995 61.383 62.300 0.130 0.000 0.956 1240 V CB 1.839 33.771 31.823 0.182 0.000 1.023 1240 V HN 0.884 nan 8.190 nan 0.000 0.435 1241 T N 0.304 114.927 114.554 0.117 0.000 2.904 1241 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 1241 T C 0.296 175.043 174.700 0.078 0.000 1.018 1241 T CA 0.035 62.187 62.100 0.087 0.000 1.075 1241 T CB 1.478 70.382 68.868 0.060 0.000 0.986 1241 T HN 1.842 nan 8.240 nan 0.000 0.523 1242 A N 2.319 125.156 122.820 0.029 0.000 3.215 1242 A HA 0.584 4.904 4.320 -0.000 0.000 0.320 1242 A C 0.976 178.473 177.584 -0.144 0.000 1.084 1242 A CA -0.263 51.701 52.037 -0.122 0.000 0.969 1242 A CB -0.533 18.471 19.000 0.006 0.000 1.064 1242 A HN 1.090 nan 8.150 nan 0.000 0.513 1243 T N -2.125 112.361 114.554 -0.114 0.000 1.850 1243 T HA 0.665 5.015 4.350 -0.000 0.000 0.176 1243 T C 0.694 175.340 174.700 -0.090 0.000 0.702 1243 T CA 0.721 62.772 62.100 -0.081 0.000 1.184 1243 T CB 0.235 69.090 68.868 -0.022 0.000 3.221 1243 T HN 0.798 nan 8.240 nan 0.000 0.405 1244 T N -2.211 112.329 114.554 -0.024 0.000 2.831 1244 T HA 0.746 5.096 4.350 -0.000 0.000 0.287 1244 T C 1.379 176.109 174.700 0.051 0.000 1.070 1244 T CA -0.276 61.828 62.100 0.006 0.000 1.010 1244 T CB 1.156 70.058 68.868 0.057 0.000 1.264 1244 T HN 0.746 nan 8.240 nan 0.000 0.532 1245 A N 0.053 122.914 122.820 0.068 0.000 2.178 1245 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 1245 A C 1.727 179.432 177.584 0.201 0.000 1.157 1245 A CA 1.373 53.416 52.037 0.011 0.000 0.689 1245 A CB -1.123 17.677 19.000 -0.333 0.000 0.787 1245 A HN 0.883 nan 8.150 nan 0.000 0.465 1246 D N 0.438 121.042 120.400 0.340 0.000 2.263 1246 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 1246 D C 2.016 178.415 176.300 0.166 0.000 0.971 1246 D CA 1.137 55.311 54.000 0.291 0.000 0.867 1246 D CB -0.100 40.787 40.800 0.146 0.000 0.929 1246 D HN 0.532 nan 8.370 nan 0.000 0.492 1247 A N 0.949 123.842 122.820 0.123 0.000 2.019 1247 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 1247 A C 2.291 179.942 177.584 0.112 0.000 1.164 1247 A CA 0.681 52.775 52.037 0.095 0.000 0.644 1247 A CB -0.524 18.520 19.000 0.073 0.000 0.805 1247 A HN 0.195 nan 8.150 nan 0.000 0.449 1248 L N -1.130 120.169 121.223 0.126 0.000 2.313 1248 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 1248 L C 2.177 179.144 176.870 0.161 0.000 1.119 1248 L CA 0.441 55.363 54.840 0.137 0.000 0.809 1248 L CB -0.249 41.873 42.059 0.104 0.000 0.933 1248 L HN 0.357 nan 8.230 nan 0.000 0.449 1249 L N -0.312 121.014 121.223 0.171 0.000 2.298 1249 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 1249 L C 1.534 178.487 176.870 0.138 0.000 1.084 1249 L CA 0.095 55.037 54.840 0.170 0.000 0.816 1249 L CB -0.167 42.008 42.059 0.193 0.000 0.967 1249 L HN 0.249 nan 8.230 nan 0.000 0.460 1250 K N 0.000 120.469 120.400 0.116 0.000 2.780 1250 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1250 K CA 0.000 56.338 56.287 0.085 0.000 0.838 1250 K CB 0.000 32.540 32.500 0.067 0.000 1.064 1250 K HN 0.000 nan 8.250 nan 0.000 0.543