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 3kip_1_C DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQ 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.900 176.870 0.050 0.000 1.165 0 L CA 0.000 54.855 54.840 0.025 0.000 0.813 0 L CB 0.000 42.060 42.059 0.002 0.000 0.961 1 V N 4.969 124.931 119.914 0.080 0.000 2.740 1 V HA 0.166 4.286 4.120 0.000 0.000 0.303 1 V C 1.015 177.138 176.094 0.048 0.000 1.054 1 V CA 0.113 62.468 62.300 0.091 0.000 1.106 1 V CB 1.103 33.005 31.823 0.132 0.000 0.957 1 V HN 0.726 nan 8.190 nan 0.000 0.486 2 K N 2.123 122.555 120.400 0.054 0.000 2.544 2 K HA 0.233 4.553 4.320 0.000 0.000 0.213 2 K C 0.321 176.946 176.600 0.042 0.000 1.392 2 K CA -0.085 56.224 56.287 0.037 0.000 0.980 2 K CB 0.561 33.081 32.500 0.033 0.000 1.177 2 K HN 0.466 nan 8.250 nan 0.000 0.570 3 K N 1.820 122.255 120.400 0.058 0.000 2.449 3 K HA 0.348 4.668 4.320 0.000 0.000 0.257 3 K C -1.195 175.455 176.600 0.083 0.000 0.989 3 K CA -0.274 56.047 56.287 0.058 0.000 0.916 3 K CB 1.246 33.776 32.500 0.050 0.000 1.136 3 K HN -0.264 nan 8.250 nan 0.000 0.439 4 V N 4.886 124.848 119.914 0.080 0.000 2.547 4 V HA 0.485 4.605 4.120 0.000 0.000 0.299 4 V C -0.856 175.298 176.094 0.099 0.000 1.040 4 V CA -1.039 61.330 62.300 0.115 0.000 0.913 4 V CB 1.587 33.467 31.823 0.094 0.000 0.992 4 V HN 0.637 nan 8.190 nan 0.000 0.449 5 L N 5.331 126.623 121.223 0.115 0.000 2.325 5 L HA 0.650 4.990 4.340 0.000 0.000 0.281 5 L C -0.861 176.077 176.870 0.114 0.000 1.004 5 L CA -0.343 54.553 54.840 0.093 0.000 0.823 5 L CB 1.459 43.556 42.059 0.062 0.000 1.236 5 L HN 0.613 nan 8.230 nan 0.000 0.415 6 L N 6.636 127.919 121.223 0.101 0.000 2.281 6 L HA 0.550 4.890 4.340 0.000 0.000 0.285 6 L C -0.868 176.075 176.870 0.121 0.000 1.074 6 L CA 0.330 55.232 54.840 0.105 0.000 0.817 6 L CB 0.431 42.518 42.059 0.046 0.000 1.168 6 L HN 0.567 nan 8.230 nan 0.000 0.434 7 I N 5.128 125.783 120.570 0.142 0.000 2.406 7 I HA 0.360 4.530 4.170 0.000 0.000 0.290 7 I C -0.595 175.610 176.117 0.147 0.000 0.999 7 I CA -0.596 60.812 61.300 0.180 0.000 1.124 7 I CB 1.606 39.705 38.000 0.166 0.000 1.289 7 I HN 0.660 nan 8.210 nan 0.000 0.441 8 N N 3.202 121.967 118.700 0.108 0.000 2.362 8 N HA 0.559 5.299 4.740 0.000 0.000 0.298 8 N C 0.139 175.689 175.510 0.067 0.000 1.048 8 N CA -0.379 52.721 53.050 0.082 0.000 0.858 8 N CB 2.099 40.602 38.487 0.027 0.000 1.218 8 N HN 0.705 nan 8.380 nan 0.000 0.488 9 G N 0.879 109.721 108.800 0.070 0.000 2.574 9 G HA2 0.403 4.363 3.960 0.000 0.000 0.248 9 G HA3 0.403 4.363 3.960 0.000 0.000 0.248 9 G C -2.459 172.414 174.900 -0.046 0.000 1.422 9 G CA -0.971 44.160 45.100 0.051 0.000 1.051 9 G HN 0.325 nan 8.290 nan 0.000 0.560 10 P HA 0.058 nan 4.420 nan 0.000 0.269 10 P C -0.082 177.148 177.300 -0.118 0.000 1.215 10 P CA 0.080 63.069 63.100 -0.184 0.000 0.780 10 P CB 0.798 32.260 31.700 -0.396 0.000 0.898 11 N N -0.634 118.021 118.700 -0.074 0.000 2.887 11 N HA -0.214 4.526 4.740 0.000 0.000 0.219 11 N C 1.363 176.861 175.510 -0.019 0.000 0.855 11 N CA 1.494 54.520 53.050 -0.040 0.000 1.164 11 N CB -1.906 36.561 38.487 -0.034 0.000 0.969 11 N HN 0.355 nan 8.380 nan 0.000 0.610 12 L N 2.131 123.345 121.223 -0.015 0.000 2.129 12 L HA -0.240 4.100 4.340 0.000 0.000 0.212 12 L C 2.164 179.027 176.870 -0.011 0.000 1.087 12 L CA 2.317 57.161 54.840 0.007 0.000 0.757 12 L CB -0.742 41.334 42.059 0.029 0.000 0.896 12 L HN 0.498 nan 8.230 nan 0.000 0.434 13 N N 0.595 119.277 118.700 -0.031 0.000 2.247 13 N HA -0.239 4.501 4.740 0.000 0.000 0.189 13 N C 1.353 176.849 175.510 -0.023 0.000 1.009 13 N CA 1.405 54.433 53.050 -0.037 0.000 0.872 13 N CB -0.536 37.925 38.487 -0.044 0.000 0.980 13 N HN 0.368 nan 8.380 nan 0.000 0.436 14 L N 0.951 122.166 121.223 -0.014 0.000 2.628 14 L HA 0.267 4.607 4.340 0.000 0.000 0.229 14 L C 0.454 177.322 176.870 -0.002 0.000 1.137 14 L CA -0.474 54.360 54.840 -0.010 0.000 0.909 14 L CB -0.433 41.621 42.059 -0.009 0.000 1.137 14 L HN 0.291 nan 8.230 nan 0.000 0.470 15 L N -0.672 120.556 121.223 0.008 0.000 2.426 15 L HA 0.550 4.890 4.340 0.000 0.000 0.271 15 L C 0.238 177.110 176.870 0.004 0.000 1.169 15 L CA 0.116 54.967 54.840 0.017 0.000 0.836 15 L CB 0.257 42.343 42.059 0.045 0.000 1.112 15 L HN 0.080 nan 8.230 nan 0.000 0.465 16 G N 1.678 110.477 108.800 -0.000 0.000 3.039 16 G HA2 0.421 4.381 3.960 0.000 0.000 0.329 16 G HA3 0.421 4.381 3.960 0.000 0.000 0.329 16 G C 0.440 175.322 174.900 -0.031 0.000 1.361 16 G CA -0.242 44.855 45.100 -0.005 0.000 1.088 16 G HN 0.787 nan 8.290 nan 0.000 0.501 17 T N 0.794 115.330 114.554 -0.031 0.000 3.065 17 T HA 0.163 4.513 4.350 0.000 0.000 0.252 17 T C 1.390 176.055 174.700 -0.058 0.000 1.099 17 T CA 0.172 62.248 62.100 -0.040 0.000 1.063 17 T CB 0.458 69.309 68.868 -0.028 0.000 0.948 17 T HN 0.351 nan 8.240 nan 0.000 0.506 24 G N 0.540 109.428 108.800 0.147 0.000 2.448 24 G HA2 0.371 4.331 3.960 0.000 0.000 0.324 24 G HA3 0.371 4.331 3.960 0.000 0.000 0.324 24 G C 0.617 175.541 174.900 0.039 0.000 1.203 24 G CA -0.066 45.093 45.100 0.098 0.000 0.954 24 G HN 0.318 nan 8.290 nan 0.000 0.480 25 T N -1.163 113.401 114.554 0.016 0.000 3.523 25 T HA -0.095 4.255 4.350 0.000 0.000 0.270 25 T C 0.789 175.497 174.700 0.013 0.000 1.226 25 T CA 0.683 62.784 62.100 0.002 0.000 1.007 25 T CB -1.057 67.809 68.868 -0.002 0.000 0.886 25 T HN 0.298 nan 8.240 nan 0.000 0.600 26 T N 3.353 117.925 114.554 0.030 0.000 2.727 26 T HA 0.420 4.770 4.350 0.000 0.000 0.295 26 T C 0.722 175.437 174.700 0.025 0.000 0.915 26 T CA -0.517 61.604 62.100 0.035 0.000 1.066 26 T CB 0.678 69.581 68.868 0.060 0.000 0.891 26 T HN 0.655 nan 8.240 nan 0.000 0.516 27 S N 3.200 118.904 115.700 0.008 0.000 2.669 27 S HA 0.344 4.814 4.470 0.000 0.000 0.270 27 S C 1.336 175.924 174.600 -0.019 0.000 1.225 27 S CA -0.966 57.230 58.200 -0.005 0.000 0.991 27 S CB 0.624 63.816 63.200 -0.013 0.000 0.987 27 S HN 0.483 nan 8.310 nan 0.000 0.552 28 L N 1.183 122.387 121.223 -0.032 0.000 2.141 28 L HA 0.042 4.382 4.340 0.000 0.000 0.209 28 L C 2.501 179.324 176.870 -0.080 0.000 1.094 28 L CA 2.237 57.040 54.840 -0.063 0.000 0.763 28 L CB -1.207 40.814 42.059 -0.063 0.000 0.908 28 L HN 0.892 nan 8.230 nan 0.000 0.437 29 S N -0.746 114.921 115.700 -0.055 0.000 2.382 29 S HA -0.192 4.278 4.470 0.000 0.000 0.228 29 S C 1.679 176.251 174.600 -0.047 0.000 1.027 29 S CA 1.436 59.607 58.200 -0.050 0.000 0.991 29 S CB -0.465 62.714 63.200 -0.035 0.000 0.823 29 S HN 0.619 nan 8.310 nan 0.000 0.469 30 D N 1.425 121.803 120.400 -0.037 0.000 2.077 30 D HA -0.079 4.561 4.640 0.000 0.000 0.193 30 D C 1.964 178.237 176.300 -0.045 0.000 0.989 30 D CA 1.503 55.488 54.000 -0.026 0.000 0.831 30 D CB -0.635 40.162 40.800 -0.006 0.000 0.979 30 D HN 0.449 nan 8.370 nan 0.000 0.449 31 I N 1.372 121.896 120.570 -0.075 0.000 2.229 31 I HA -0.321 3.849 4.170 0.000 0.000 0.250 31 I C 2.244 178.259 176.117 -0.171 0.000 1.096 31 I CA 1.448 62.656 61.300 -0.154 0.000 1.358 31 I CB -0.335 37.477 38.000 -0.313 0.000 1.047 31 I HN 0.083 nan 8.210 nan 0.000 0.422 32 E N -0.065 120.051 120.200 -0.141 0.000 2.051 32 E HA -0.188 4.162 4.350 0.000 0.000 0.189 32 E C 2.272 178.838 176.600 -0.057 0.000 0.979 32 E CA 0.635 56.971 56.400 -0.107 0.000 0.803 32 E CB -0.120 29.529 29.700 -0.086 0.000 0.761 32 E HN 0.418 nan 8.360 nan 0.000 0.451 33 Q N 0.603 120.377 119.800 -0.043 0.000 2.061 33 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 33 Q C 2.259 178.252 176.000 -0.011 0.000 0.984 33 Q CA 1.660 57.450 55.803 -0.021 0.000 0.846 33 Q CB -0.578 28.150 28.738 -0.016 0.000 0.902 33 Q HN 0.279 nan 8.270 nan 0.000 0.421 34 A N 0.807 123.621 122.820 -0.010 0.000 1.908 34 A HA -0.127 4.193 4.320 0.000 0.000 0.218 34 A C 2.288 179.881 177.584 0.014 0.000 1.181 34 A CA 2.151 54.195 52.037 0.010 0.000 0.627 34 A CB -0.667 18.349 19.000 0.025 0.000 0.818 34 A HN 0.382 nan 8.150 nan 0.000 0.445 35 A N -0.194 122.623 122.820 -0.005 0.000 1.929 35 A HA 0.026 4.346 4.320 0.000 0.000 0.216 35 A C 2.068 179.657 177.584 0.008 0.000 1.176 35 A CA 1.297 53.337 52.037 0.004 0.000 0.628 35 A CB -0.532 18.457 19.000 -0.019 0.000 0.816 35 A HN 0.507 nan 8.150 nan 0.000 0.444 36 I N -0.403 120.167 120.570 0.001 0.000 2.315 36 I HA -0.173 3.997 4.170 0.000 0.000 0.248 36 I C 2.169 178.292 176.117 0.011 0.000 1.117 36 I CA 1.080 62.384 61.300 0.007 0.000 1.404 36 I CB -0.398 37.605 38.000 0.004 0.000 1.071 36 I HN 0.283 nan 8.210 nan 0.000 0.419 37 E N 0.570 120.776 120.200 0.011 0.000 2.216 37 E HA -0.179 4.171 4.350 0.000 0.000 0.192 37 E C 2.043 178.654 176.600 0.018 0.000 0.988 37 E CA 0.623 57.031 56.400 0.014 0.000 0.834 37 E CB -0.116 29.592 29.700 0.013 0.000 0.772 37 E HN 0.555 nan 8.360 nan 0.000 0.479 38 Q N 0.279 120.092 119.800 0.023 0.000 2.084 38 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 38 Q C 2.061 178.074 176.000 0.021 0.000 0.978 38 Q CA 1.464 57.284 55.803 0.028 0.000 0.844 38 Q CB -0.006 28.754 28.738 0.036 0.000 0.898 38 Q HN 0.210 nan 8.270 nan 0.000 0.426 39 A N 1.052 123.883 122.820 0.018 0.000 1.873 39 A HA -0.172 4.148 4.320 0.000 0.000 0.215 39 A C 1.968 179.560 177.584 0.013 0.000 1.186 39 A CA 1.172 53.217 52.037 0.014 0.000 0.616 39 A CB -0.384 18.625 19.000 0.015 0.000 0.823 39 A HN 0.161 nan 8.150 nan 0.000 0.442 40 K N -0.437 119.970 120.400 0.013 0.000 2.052 40 K HA -0.202 4.118 4.320 0.000 0.000 0.215 40 K C 1.918 178.525 176.600 0.011 0.000 1.053 40 K CA 1.654 57.948 56.287 0.011 0.000 0.934 40 K CB -0.698 31.808 32.500 0.011 0.000 0.717 40 K HN 0.521 nan 8.250 nan 0.000 0.450 41 L N 1.076 122.307 121.223 0.013 0.000 2.141 41 L HA -0.177 4.163 4.340 0.000 0.000 0.209 41 L C 1.988 178.865 176.870 0.011 0.000 1.094 41 L CA 1.214 56.062 54.840 0.013 0.000 0.763 41 L CB -0.214 41.855 42.059 0.017 0.000 0.908 41 L HN 0.113 nan 8.230 nan 0.000 0.437 42 K N 0.066 120.473 120.400 0.010 0.000 2.286 42 K HA -0.226 4.094 4.320 0.000 0.000 0.203 42 K C 1.157 177.761 176.600 0.006 0.000 1.045 42 K CA 0.973 57.264 56.287 0.007 0.000 0.935 42 K CB -0.686 31.816 32.500 0.004 0.000 0.737 42 K HN 0.344 nan 8.250 nan 0.000 0.460 43 N N 0.391 119.095 118.700 0.007 0.000 2.965 43 N HA -0.199 4.541 4.740 0.000 0.000 0.232 43 N C -0.848 174.665 175.510 0.005 0.000 0.913 43 N CA 1.299 54.353 53.050 0.006 0.000 0.981 43 N CB -1.613 36.877 38.487 0.005 0.000 1.077 43 N HN 0.464 nan 8.380 nan 0.000 0.589 44 N N -0.217 118.486 118.700 0.005 0.000 2.480 44 N HA 0.281 5.021 4.740 0.000 0.000 0.281 44 N C -0.859 174.655 175.510 0.007 0.000 1.381 44 N CA 0.211 53.264 53.050 0.005 0.000 0.903 44 N CB 0.268 38.757 38.487 0.003 0.000 1.274 44 N HN 0.130 nan 8.380 nan 0.000 0.505 45 D N -1.074 119.331 120.400 0.009 0.000 2.835 45 D HA -0.149 4.491 4.640 0.000 0.000 0.230 45 D C -0.804 175.504 176.300 0.013 0.000 1.130 45 D CA 0.786 54.792 54.000 0.011 0.000 0.738 45 D CB -1.672 39.134 40.800 0.010 0.000 1.090 45 D HN 0.466 nan 8.370 nan 0.000 0.433 46 S N 0.007 115.715 115.700 0.012 0.000 2.669 46 S HA 0.583 5.053 4.470 0.000 0.000 0.270 46 S C 0.264 174.875 174.600 0.017 0.000 1.225 46 S CA -0.591 57.618 58.200 0.015 0.000 0.991 46 S CB 2.767 65.973 63.200 0.010 0.000 0.987 46 S HN 0.308 nan 8.310 nan 0.000 0.552 47 E N 0.051 120.264 120.200 0.022 0.000 2.363 47 E HA 0.422 4.772 4.350 0.000 0.000 0.281 47 E C -2.160 174.458 176.600 0.029 0.000 0.953 47 E CA -0.434 55.980 56.400 0.023 0.000 0.778 47 E CB 1.574 31.288 29.700 0.024 0.000 1.220 47 E HN 0.347 nan 8.360 nan 0.000 0.431 48 V N 5.111 125.042 119.914 0.028 0.000 2.378 48 V HA 0.375 4.495 4.120 0.000 0.000 0.288 48 V C 0.056 176.171 176.094 0.035 0.000 1.016 48 V CA -0.609 61.712 62.300 0.036 0.000 0.840 48 V CB 1.168 33.011 31.823 0.033 0.000 0.994 48 V HN 0.593 nan 8.190 nan 0.000 0.431 49 L N 5.680 126.930 121.223 0.045 0.000 2.399 49 L HA 0.715 5.055 4.340 0.000 0.000 0.266 49 L C -0.098 176.809 176.870 0.061 0.000 1.114 49 L CA -0.627 54.241 54.840 0.047 0.000 0.804 49 L CB 1.738 43.824 42.059 0.045 0.000 1.146 49 L HN 0.575 nan 8.230 nan 0.000 0.451 50 V N -0.290 119.666 119.914 0.070 0.000 2.823 50 V HA 0.701 4.821 4.120 0.000 0.000 0.312 50 V C -1.191 175.002 176.094 0.165 0.000 1.072 50 V CA -0.754 61.595 62.300 0.082 0.000 0.937 50 V CB 2.111 33.947 31.823 0.020 0.000 1.013 50 V HN 0.614 nan 8.190 nan 0.000 0.430 51 F N 1.828 121.772 119.950 -0.011 0.000 2.641 51 F HA 0.762 5.289 4.527 -0.000 0.000 0.308 51 F C -1.080 174.722 175.800 0.003 0.000 1.105 51 F CA -0.129 57.869 58.000 -0.004 0.000 0.964 51 F CB 2.107 41.109 39.000 0.002 0.000 1.294 51 F HN 0.864 nan 8.300 nan 0.000 0.442 52 Q N 3.671 122.936 119.800 -0.892 0.000 2.320 52 Q HA 0.554 4.894 4.340 0.000 0.000 0.272 52 Q C -2.022 173.518 176.000 -0.767 0.000 1.023 52 Q CA -0.299 55.155 55.803 -0.582 0.000 0.855 52 Q CB 2.419 31.000 28.738 -0.262 0.000 1.367 52 Q HN 0.853 nan 8.270 nan 0.000 0.406 53 S N 2.189 117.693 115.700 -0.327 0.000 2.570 53 S HA 0.527 4.997 4.470 0.000 0.000 0.270 53 S C -0.558 174.084 174.600 0.070 0.000 1.149 53 S CA -0.411 57.746 58.200 -0.072 0.000 0.837 53 S CB 1.080 64.399 63.200 0.197 0.000 1.124 53 S HN 0.678 nan 8.310 nan 0.000 0.465 54 N N 0.828 119.590 118.700 0.103 0.000 2.254 54 N HA 0.146 4.886 4.740 0.000 0.000 0.190 54 N C -0.375 175.258 175.510 0.205 0.000 1.107 54 N CA 0.352 53.456 53.050 0.090 0.000 0.869 54 N CB 0.561 39.069 38.487 0.036 0.000 0.983 54 N HN 0.467 nan 8.380 nan 0.000 0.487 55 T N 0.938 115.599 114.554 0.177 0.000 2.743 55 T HA 0.086 4.436 4.350 0.000 0.000 0.293 55 T C 1.291 176.009 174.700 0.029 0.000 0.945 55 T CA -0.313 61.780 62.100 -0.013 0.000 1.030 55 T CB 2.296 70.826 68.868 -0.565 0.000 0.912 55 T HN 0.133 nan 8.240 nan 0.000 0.483 56 E N 3.410 123.506 120.200 -0.173 0.000 2.033 56 E HA -0.199 4.151 4.350 0.000 0.000 0.199 56 E C 2.294 178.768 176.600 -0.209 0.000 1.011 56 E CA 1.729 57.870 56.400 -0.431 0.000 0.815 56 E CB -0.368 28.868 29.700 -0.774 0.000 0.755 56 E HN 0.850 nan 8.360 nan 0.000 0.451 57 G N 0.484 109.151 108.800 -0.221 0.000 2.476 57 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 57 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 57 G C 1.283 176.228 174.900 0.075 0.000 1.164 57 G CA 1.027 46.057 45.100 -0.117 0.000 0.768 57 G HN 0.246 nan 8.290 nan 0.000 0.560 58 F N 1.080 121.009 119.950 -0.034 0.000 2.115 58 F HA -0.078 4.449 4.527 0.000 0.000 0.300 58 F C 2.666 178.463 175.800 -0.005 0.000 1.092 58 F CA 0.275 58.289 58.000 0.023 0.000 1.245 58 F CB -0.997 38.094 39.000 0.151 0.000 0.995 58 F HN 0.133 nan 8.300 nan 0.000 0.481 59 I N -0.491 120.214 120.570 0.225 0.000 2.286 59 I HA -0.267 3.903 4.170 0.000 0.000 0.245 59 I C 2.391 178.448 176.117 -0.100 0.000 1.104 59 I CA 0.943 62.311 61.300 0.115 0.000 1.397 59 I CB -0.470 37.641 38.000 0.185 0.000 1.072 59 I HN 0.002 nan 8.210 nan 0.000 0.417 60 I N 0.867 121.353 120.570 -0.141 0.000 2.194 60 I HA -0.339 3.831 4.170 0.000 0.000 0.246 60 I C 2.057 177.868 176.117 -0.510 0.000 1.093 60 I CA 1.445 62.569 61.300 -0.293 0.000 1.355 60 I CB -0.559 37.272 38.000 -0.283 0.000 1.046 60 I HN 0.262 nan 8.210 nan 0.000 0.413 61 D N 0.333 120.526 120.400 -0.345 0.000 2.149 61 D HA -0.176 4.464 4.640 0.000 0.000 0.198 61 D C 2.266 178.397 176.300 -0.281 0.000 0.990 61 D CA 0.944 54.756 54.000 -0.313 0.000 0.839 61 D CB -0.270 40.452 40.800 -0.129 0.000 0.948 61 D HN 0.123 nan 8.370 nan 0.000 0.460 62 R N 0.798 121.091 120.500 -0.345 0.000 2.062 62 R HA 0.062 4.402 4.340 0.000 0.000 0.229 62 R C 2.441 178.586 176.300 -0.258 0.000 1.128 62 R CA 0.427 56.255 56.100 -0.453 0.000 0.960 62 R CB -0.879 28.850 30.300 -0.952 0.000 0.855 62 R HN 0.255 nan 8.270 nan 0.000 0.432 63 I N -0.207 120.245 120.570 -0.197 0.000 2.208 63 I HA -0.321 3.849 4.170 0.000 0.000 0.245 63 I C 2.113 178.261 176.117 0.052 0.000 1.097 63 I CA 1.463 62.719 61.300 -0.074 0.000 1.363 63 I CB -0.422 37.541 38.000 -0.062 0.000 1.051 63 I HN 0.349 nan 8.210 nan 0.000 0.413 64 H N 0.475 119.485 119.070 -0.100 0.000 2.290 64 H HA -0.241 4.315 4.556 -0.000 0.000 0.298 64 H C 2.242 177.527 175.328 -0.073 0.000 1.087 64 H CA 1.602 57.606 56.048 -0.075 0.000 1.291 64 H CB -0.125 29.599 29.762 -0.062 0.000 1.369 64 H HN 0.513 nan 8.280 nan 0.000 0.492 65 E N 1.529 121.749 120.200 0.033 0.000 2.150 65 E HA -0.103 4.247 4.350 0.000 0.000 0.193 65 E C 2.403 178.989 176.600 -0.023 0.000 0.985 65 E CA 0.721 57.113 56.400 -0.014 0.000 0.814 65 E CB -0.127 29.542 29.700 -0.052 0.000 0.752 65 E HN 0.398 nan 8.360 nan 0.000 0.466 66 A N 2.138 124.936 122.820 -0.037 0.000 1.927 66 A HA -0.286 4.034 4.320 0.000 0.000 0.220 66 A C 2.262 179.843 177.584 -0.004 0.000 1.185 66 A CA 2.091 54.114 52.037 -0.024 0.000 0.639 66 A CB -0.679 18.303 19.000 -0.030 0.000 0.820 66 A HN 0.272 nan 8.150 nan 0.000 0.451 67 K N -0.566 119.833 120.400 -0.001 0.000 2.076 67 K HA -0.064 4.256 4.320 0.000 0.000 0.204 67 K C 2.213 178.811 176.600 -0.004 0.000 1.051 67 K CA 0.861 57.146 56.287 -0.003 0.000 0.949 67 K CB -0.198 32.294 32.500 -0.014 0.000 0.726 67 K HN 0.504 nan 8.250 nan 0.000 0.443 68 R N 0.471 120.968 120.500 -0.005 0.000 2.127 68 R HA -0.134 4.206 4.340 0.000 0.000 0.238 68 R C 2.206 178.504 176.300 -0.002 0.000 1.134 68 R CA 1.417 57.514 56.100 -0.006 0.000 0.975 68 R CB -0.160 30.137 30.300 -0.006 0.000 0.865 68 R HN 0.366 nan 8.270 nan 0.000 0.447 69 Q N -0.539 119.260 119.800 -0.002 0.000 2.432 69 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 69 Q C 0.719 176.726 176.000 0.010 0.000 0.945 69 Q CA 0.512 56.317 55.803 0.002 0.000 0.924 69 Q CB 0.672 29.409 28.738 -0.001 0.000 1.016 69 Q HN 0.579 nan 8.270 nan 0.000 0.503 70 G N 0.798 109.606 108.800 0.013 0.000 2.160 70 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 70 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 70 G C 0.073 174.993 174.900 0.034 0.000 1.022 70 G CA -0.016 45.097 45.100 0.022 0.000 0.741 70 G HN 0.209 nan 8.290 nan 0.000 0.508 71 V N 0.209 120.143 119.914 0.033 0.000 2.599 71 V HA 0.392 4.512 4.120 0.000 0.000 0.300 71 V C 1.827 177.960 176.094 0.064 0.000 1.034 71 V CA 1.511 63.840 62.300 0.050 0.000 1.115 71 V CB 1.232 33.078 31.823 0.039 0.000 0.934 71 V HN 0.628 nan 8.190 nan 0.000 0.485 72 G N 3.829 112.689 108.800 0.099 0.000 2.719 72 G HA2 0.142 4.102 3.960 0.000 0.000 0.211 72 G HA3 0.142 4.102 3.960 0.000 0.000 0.211 72 G C -0.118 174.885 174.900 0.172 0.000 1.140 72 G CA 0.203 45.380 45.100 0.129 0.000 0.790 72 G HN 0.480 nan 8.290 nan 0.000 0.529 73 F N -0.436 119.513 119.950 -0.002 0.000 2.641 73 F HA 0.607 5.134 4.527 -0.000 0.000 0.308 73 F C -1.245 174.565 175.800 0.018 0.000 1.105 73 F CA -0.914 57.067 58.000 -0.031 0.000 0.964 73 F CB 2.259 41.213 39.000 -0.075 0.000 1.294 73 F HN -0.162 nan 8.300 nan 0.000 0.442 74 V N 4.584 124.540 119.914 0.069 0.000 2.604 74 V HA 0.586 4.706 4.120 0.000 0.000 0.305 74 V C -1.091 175.184 176.094 0.302 0.000 1.043 74 V CA -0.830 61.566 62.300 0.160 0.000 0.888 74 V CB 1.966 33.810 31.823 0.035 0.000 0.995 74 V HN 0.514 nan 8.190 nan 0.000 0.429 75 V N 6.327 126.410 119.914 0.282 0.000 2.334 75 V HA 0.532 4.652 4.120 0.000 0.000 0.281 75 V C -0.336 175.879 176.094 0.201 0.000 1.016 75 V CA -0.380 62.080 62.300 0.266 0.000 0.832 75 V CB 1.503 33.477 31.823 0.252 0.000 0.999 75 V HN 0.723 nan 8.190 nan 0.000 0.439 76 I N 4.548 125.216 120.570 0.163 0.000 2.465 76 I HA 0.570 4.740 4.170 0.000 0.000 0.291 76 I C -0.613 175.542 176.117 0.064 0.000 1.014 76 I CA -0.407 60.956 61.300 0.106 0.000 1.093 76 I CB 1.858 39.866 38.000 0.012 0.000 1.267 76 I HN 0.603 nan 8.210 nan 0.000 0.431 77 N N 5.977 124.740 118.700 0.106 0.000 2.626 77 N HA 0.407 5.147 4.740 0.000 0.000 0.242 77 N C 0.058 175.594 175.510 0.044 0.000 1.005 77 N CA -0.299 52.769 53.050 0.029 0.000 0.905 77 N CB 1.773 40.347 38.487 0.144 0.000 1.128 77 N HN 0.707 nan 8.380 nan 0.000 0.512 78 A N 2.321 125.144 122.820 0.005 0.000 2.238 78 A HA 0.406 4.726 4.320 0.000 0.000 0.208 78 A C 1.356 178.955 177.584 0.025 0.000 1.177 78 A CA 0.581 52.654 52.037 0.060 0.000 0.804 78 A CB -0.964 18.083 19.000 0.077 0.000 0.823 78 A HN 0.946 nan 8.150 nan 0.000 0.482 79 G N -0.677 108.135 108.800 0.020 0.000 2.581 79 G HA2 -0.097 3.863 3.960 0.000 0.000 0.291 79 G HA3 -0.097 3.863 3.960 0.000 0.000 0.291 79 G C 1.389 176.267 174.900 -0.037 0.000 1.277 79 G CA 1.171 46.273 45.100 0.003 0.000 0.959 79 G HN 1.487 nan 8.290 nan 0.000 0.554 80 A N -1.812 120.967 122.820 -0.069 0.000 1.971 80 A HA -0.115 4.205 4.320 0.000 0.000 0.222 80 A C 2.178 179.803 177.584 0.067 0.000 1.182 80 A CA 2.926 54.978 52.037 0.024 0.000 0.649 80 A CB -0.697 18.273 19.000 -0.050 0.000 0.818 80 A HN 1.060 nan 8.150 nan 0.000 0.458 81 Y N 0.920 121.244 120.300 0.040 0.000 2.465 81 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 81 Y C 2.754 178.657 175.900 0.005 0.000 1.150 81 Y CA 0.896 59.014 58.100 0.030 0.000 1.293 81 Y CB -1.799 36.671 38.460 0.016 0.000 0.977 81 Y HN 0.318 nan 8.280 nan 0.000 0.556 82 T N -0.849 113.709 114.554 0.007 0.000 2.737 82 T HA -0.202 4.148 4.350 0.000 0.000 0.269 82 T C 1.301 175.992 174.700 -0.016 0.000 1.040 82 T CA 2.005 64.047 62.100 -0.096 0.000 1.142 82 T CB -0.241 68.444 68.868 -0.306 0.000 0.861 82 T HN 0.539 nan 8.240 nan 0.000 0.456 83 H N -0.100 119.142 119.070 0.287 0.000 2.592 83 H HA 0.223 4.779 4.556 0.000 0.000 0.265 83 H C 2.355 177.898 175.328 0.358 0.000 0.955 83 H CA 1.430 57.630 56.048 0.253 0.000 1.175 83 H CB 0.050 29.964 29.762 0.253 0.000 1.433 83 H HN 0.540 nan 8.280 nan 0.000 0.537 84 T N -2.970 111.856 114.554 0.454 0.000 2.959 84 T HA 0.099 4.449 4.350 0.000 0.000 0.254 84 T C 1.044 175.854 174.700 0.182 0.000 1.003 84 T CA -0.181 62.143 62.100 0.374 0.000 0.950 84 T CB 0.049 69.079 68.868 0.269 0.000 1.090 84 T HN 0.021 nan 8.240 nan 0.000 0.503 85 S N 1.679 117.465 115.700 0.143 0.000 2.642 85 S HA 0.400 4.870 4.470 0.000 0.000 0.309 85 S C 1.204 175.636 174.600 -0.280 0.000 1.125 85 S CA -0.592 57.539 58.200 -0.114 0.000 1.055 85 S CB -0.031 63.083 63.200 -0.144 0.000 1.157 85 S HN 0.270 nan 8.310 nan 0.000 0.513 86 V N 5.206 124.807 119.914 -0.523 0.000 2.515 86 V HA -0.059 4.061 4.120 0.000 0.000 0.250 86 V C 2.608 178.553 176.094 -0.248 0.000 1.058 86 V CA 2.168 64.154 62.300 -0.523 0.000 1.064 86 V CB -1.171 30.327 31.823 -0.542 0.000 0.675 86 V HN 0.833 nan 8.190 nan 0.000 0.461 87 G N 0.208 108.880 108.800 -0.213 0.000 2.421 87 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 87 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 87 G C 1.575 176.398 174.900 -0.128 0.000 1.171 87 G CA 1.056 46.065 45.100 -0.152 0.000 0.775 87 G HN 0.482 nan 8.290 nan 0.000 0.543 88 I N 0.534 121.014 120.570 -0.150 0.000 2.208 88 I HA -0.214 3.956 4.170 0.000 0.000 0.245 88 I C 2.846 178.881 176.117 -0.137 0.000 1.097 88 I CA 1.446 62.665 61.300 -0.134 0.000 1.363 88 I CB -0.264 37.667 38.000 -0.115 0.000 1.051 88 I HN 0.174 nan 8.210 nan 0.000 0.413 89 R N 1.282 121.721 120.500 -0.102 0.000 2.080 89 R HA -0.243 4.097 4.340 0.000 0.000 0.236 89 R C 1.763 178.040 176.300 -0.040 0.000 1.137 89 R CA 2.497 58.565 56.100 -0.053 0.000 0.943 89 R CB -0.424 29.895 30.300 0.031 0.000 0.846 89 R HN 0.246 nan 8.270 nan 0.000 0.431 90 D N 0.249 120.622 120.400 -0.044 0.000 2.221 90 D HA -0.108 4.532 4.640 0.000 0.000 0.204 90 D C 1.662 177.960 176.300 -0.004 0.000 0.982 90 D CA 1.423 55.410 54.000 -0.021 0.000 0.857 90 D CB -0.123 40.658 40.800 -0.030 0.000 0.934 90 D HN 0.472 nan 8.370 nan 0.000 0.475 91 A N 0.050 122.865 122.820 -0.007 0.000 1.897 91 A HA -0.046 4.274 4.320 0.000 0.000 0.215 91 A C 2.263 179.850 177.584 0.004 0.000 1.181 91 A CA 0.672 52.744 52.037 0.059 0.000 0.620 91 A CB -0.629 18.402 19.000 0.052 0.000 0.821 91 A HN 0.192 nan 8.150 nan 0.000 0.443 92 L N -0.463 120.714 121.223 -0.076 0.000 2.056 92 L HA -0.151 4.189 4.340 0.000 0.000 0.207 92 L C 2.553 179.430 176.870 0.012 0.000 1.078 92 L CA 0.966 55.745 54.840 -0.101 0.000 0.749 92 L CB -0.494 41.342 42.059 -0.372 0.000 0.901 92 L HN 0.359 nan 8.230 nan 0.000 0.433 93 L N -0.596 120.648 121.223 0.034 0.000 2.017 93 L HA -0.129 4.211 4.340 0.000 0.000 0.208 93 L C 2.592 179.474 176.870 0.019 0.000 1.073 93 L CA 1.425 56.297 54.840 0.054 0.000 0.745 93 L CB -1.167 40.926 42.059 0.057 0.000 0.894 93 L HN 0.342 nan 8.230 nan 0.000 0.432 94 G N -0.934 107.864 108.800 -0.003 0.000 2.498 94 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 94 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 94 G C 1.487 176.354 174.900 -0.055 0.000 1.119 94 G CA 1.309 46.389 45.100 -0.033 0.000 0.766 94 G HN 0.491 nan 8.290 nan 0.000 0.552 95 T N -4.227 110.305 114.554 -0.038 0.000 2.971 95 T HA 0.513 4.863 4.350 0.000 0.000 0.252 95 T C 1.415 176.107 174.700 -0.012 0.000 1.022 95 T CA 0.936 63.010 62.100 -0.043 0.000 0.980 95 T CB 0.390 69.239 68.868 -0.032 0.000 1.044 95 T HN 1.311 nan 8.240 nan 0.000 0.501 96 A N 1.024 123.848 122.820 0.006 0.000 3.194 96 A HA -0.074 4.246 4.320 0.000 0.000 0.235 96 A C 0.141 177.737 177.584 0.021 0.000 1.339 96 A CA 0.287 52.338 52.037 0.023 0.000 0.930 96 A CB -2.785 16.226 19.000 0.018 0.000 1.101 96 A HN 0.676 nan 8.150 nan 0.000 0.713 97 I N 2.033 122.611 120.570 0.013 0.000 2.337 97 I HA 0.287 4.457 4.170 0.000 0.000 0.291 97 I C -1.356 174.728 176.117 -0.055 0.000 1.046 97 I CA -1.941 59.345 61.300 -0.022 0.000 1.324 97 I CB 0.728 38.712 38.000 -0.026 0.000 1.409 97 I HN 0.200 nan 8.210 nan 0.000 0.494 98 P HA 0.118 nan 4.420 nan 0.000 0.269 98 P C -0.983 175.829 177.300 -0.814 0.000 1.215 98 P CA 0.242 63.045 63.100 -0.496 0.000 0.780 98 P CB 0.487 31.760 31.700 -0.711 0.000 0.898 99 F N -0.631 118.856 119.950 -0.773 0.000 2.645 99 F HA 0.701 5.228 4.527 0.000 0.000 0.310 99 F C -1.281 174.385 175.800 -0.224 0.000 1.102 99 F CA -1.524 56.132 58.000 -0.574 0.000 0.952 99 F CB 0.822 39.664 39.000 -0.264 0.000 1.326 99 F HN 0.058 nan 8.300 nan 0.000 0.456 100 I N 1.402 122.078 120.570 0.176 0.000 2.530 100 I HA 0.383 4.553 4.170 0.000 0.000 0.297 100 I C -0.807 175.418 176.117 0.181 0.000 1.011 100 I CA -0.760 60.608 61.300 0.112 0.000 1.107 100 I CB 2.097 40.169 38.000 0.120 0.000 1.285 100 I HN 0.803 nan 8.210 nan 0.000 0.436 101 E N 5.577 125.824 120.200 0.079 0.000 2.133 101 E HA 0.504 4.854 4.350 0.000 0.000 0.274 101 E C -1.733 174.767 176.600 -0.166 0.000 0.930 101 E CA -0.537 55.865 56.400 0.004 0.000 0.770 101 E CB 1.696 31.423 29.700 0.045 0.000 1.104 101 E HN 0.352 nan 8.360 nan 0.000 0.403 102 V N 5.481 125.232 119.914 -0.271 0.000 2.513 102 V HA 0.329 4.449 4.120 0.000 0.000 0.299 102 V C -0.549 175.219 176.094 -0.543 0.000 1.035 102 V CA -0.713 61.358 62.300 -0.383 0.000 0.889 102 V CB 1.656 33.175 31.823 -0.507 0.000 0.988 102 V HN 0.714 nan 8.190 nan 0.000 0.440 103 H N 4.726 123.694 119.070 -0.171 0.000 2.547 103 H HA 0.436 4.992 4.556 0.000 0.000 0.342 103 H C 0.741 175.976 175.328 -0.155 0.000 1.048 103 H CA -0.536 55.432 56.048 -0.132 0.000 1.204 103 H CB 2.347 32.061 29.762 -0.079 0.000 1.493 103 H HN 0.477 nan 8.280 nan 0.000 0.511 104 I N 1.593 122.152 120.570 -0.018 0.000 2.151 104 I HA -0.234 3.936 4.170 0.000 0.000 0.243 104 I C 1.549 177.681 176.117 0.027 0.000 1.080 104 I CA 1.648 62.945 61.300 -0.006 0.000 1.339 104 I CB 0.121 38.166 38.000 0.076 0.000 1.039 104 I HN 0.594 nan 8.210 nan 0.000 0.409 105 T N -2.602 111.974 114.554 0.038 0.000 2.922 105 T HA 0.188 4.538 4.350 0.000 0.000 0.281 105 T C -0.030 174.659 174.700 -0.020 0.000 1.005 105 T CA -0.842 61.265 62.100 0.012 0.000 0.982 105 T CB 1.128 70.000 68.868 0.007 0.000 1.158 105 T HN 0.210 nan 8.240 nan 0.000 0.566 106 N N 0.910 119.586 118.700 -0.041 0.000 2.469 106 N HA 0.227 4.967 4.740 0.000 0.000 0.239 106 N C 1.555 176.959 175.510 -0.175 0.000 1.053 106 N CA -0.620 52.386 53.050 -0.073 0.000 0.937 106 N CB 0.928 39.399 38.487 -0.025 0.000 1.163 106 N HN 0.607 nan 8.380 nan 0.000 0.509 107 V N 1.668 121.384 119.914 -0.329 0.000 2.546 107 V HA -0.253 3.867 4.120 0.000 0.000 0.254 107 V C 1.330 177.126 176.094 -0.496 0.000 1.076 107 V CA 1.458 63.493 62.300 -0.441 0.000 1.087 107 V CB -1.197 30.268 31.823 -0.597 0.000 0.674 107 V HN 0.711 nan 8.190 nan 0.000 0.470 108 H N 0.043 118.943 119.070 -0.283 0.000 2.518 108 H HA -0.033 4.523 4.556 0.000 0.000 0.289 108 H C 2.333 177.495 175.328 -0.277 0.000 1.051 108 H CA 1.524 57.275 56.048 -0.495 0.000 1.280 108 H CB -0.162 29.349 29.762 -0.418 0.000 1.380 108 H HN 0.495 nan 8.280 nan 0.000 0.566 109 Q N -0.073 119.671 119.800 -0.093 0.000 2.378 109 Q HA 0.040 4.380 4.340 0.000 0.000 0.205 109 Q C 0.841 176.835 176.000 -0.010 0.000 0.954 109 Q CA 0.475 56.258 55.803 -0.032 0.000 0.901 109 Q CB 0.457 29.171 28.738 -0.039 0.000 0.981 109 Q HN 0.423 nan 8.270 nan 0.000 0.483 110 R N -0.096 120.388 120.500 -0.026 0.000 2.583 110 R HA 0.235 4.575 4.340 0.000 0.000 0.212 110 R C -0.329 175.903 176.300 -0.112 0.000 1.350 110 R CA -0.724 55.326 56.100 -0.083 0.000 0.985 110 R CB 0.328 30.530 30.300 -0.164 0.000 2.068 110 R HN -0.036 nan 8.270 nan 0.000 0.516 111 E N 1.505 121.496 120.200 -0.349 0.000 2.373 111 E HA 0.025 4.375 4.350 0.000 0.000 0.267 111 E C -1.922 174.238 176.600 -0.733 0.000 1.032 111 E CA -1.089 55.016 56.400 -0.492 0.000 0.889 111 E CB 0.329 29.646 29.700 -0.638 0.000 0.984 111 E HN 0.235 nan 8.360 nan 0.000 0.425 112 P HA -0.245 nan 4.420 nan 0.000 0.216 112 P C 0.983 177.962 177.300 -0.536 0.000 1.154 112 P CA 1.263 63.809 63.100 -0.923 0.000 0.865 112 P CB -0.104 31.357 31.700 -0.399 0.000 0.789 113 F N -0.048 119.716 119.950 -0.310 0.000 2.236 113 F HA -0.160 4.367 4.527 -0.000 0.000 0.302 113 F C 1.638 177.230 175.800 -0.346 0.000 1.073 113 F CA 1.185 59.040 58.000 -0.242 0.000 1.336 113 F CB -1.288 37.611 39.000 -0.167 0.000 1.040 113 F HN -0.184 nan 8.300 nan 0.000 0.507 114 R N -0.299 119.738 120.500 -0.771 0.000 2.317 114 R HA 0.089 4.429 4.340 0.000 0.000 0.208 114 R C 1.516 177.665 176.300 -0.252 0.000 0.914 114 R CA 0.588 56.157 56.100 -0.885 0.000 1.060 114 R CB -0.599 29.196 30.300 -0.842 0.000 1.015 114 R HN 0.583 nan 8.270 nan 0.000 0.498 115 H N -0.285 118.628 119.070 -0.261 0.000 2.470 115 H HA 0.032 4.588 4.556 -0.000 0.000 0.289 115 H C 0.284 175.628 175.328 0.026 0.000 1.033 115 H CA 0.010 56.018 56.048 -0.067 0.000 1.331 115 H CB 0.391 30.166 29.762 0.023 0.000 1.414 115 H HN -0.036 nan 8.280 nan 0.000 0.545 116 Q N 1.394 121.269 119.800 0.125 0.000 2.304 116 Q HA 0.185 4.525 4.340 0.000 0.000 0.260 116 Q C -0.369 175.726 176.000 0.157 0.000 0.965 116 Q CA -0.165 55.684 55.803 0.078 0.000 0.898 116 Q CB 1.671 30.396 28.738 -0.021 0.000 1.196 116 Q HN 0.132 nan 8.270 nan 0.000 0.402 117 S N 1.872 117.617 115.700 0.075 0.000 2.536 117 S HA 0.441 4.911 4.470 0.000 0.000 0.298 117 S C -0.656 173.910 174.600 -0.057 0.000 1.083 117 S CA -0.564 57.693 58.200 0.095 0.000 0.995 117 S CB 0.523 63.828 63.200 0.175 0.000 1.058 117 S HN 0.605 nan 8.310 nan 0.000 0.488 118 Y N 3.266 123.646 120.300 0.133 0.000 2.461 118 Y HA 0.373 4.923 4.550 0.000 0.000 0.277 118 Y C 1.236 177.206 175.900 0.116 0.000 1.182 118 Y CA 0.174 58.339 58.100 0.107 0.000 1.276 118 Y CB 0.020 38.526 38.460 0.078 0.000 1.087 118 Y HN 0.539 nan 8.280 nan 0.000 0.519 119 L N -2.415 118.967 121.223 0.265 0.000 2.388 119 L HA -0.015 4.325 4.340 0.000 0.000 0.209 119 L C 2.150 179.189 176.870 0.282 0.000 1.061 119 L CA 0.405 55.429 54.840 0.306 0.000 0.834 119 L CB -0.323 41.904 42.059 0.280 0.000 1.029 119 L HN -0.039 nan 8.230 nan 0.000 0.473 120 S N 0.777 116.589 115.700 0.186 0.000 2.370 120 S HA -0.188 4.282 4.470 0.000 0.000 0.226 120 S C 1.487 176.131 174.600 0.073 0.000 1.033 120 S CA 1.793 60.066 58.200 0.122 0.000 1.011 120 S CB -0.394 62.875 63.200 0.116 0.000 0.852 120 S HN 0.593 nan 8.310 nan 0.000 0.457 121 D N 0.262 120.716 120.400 0.090 0.000 2.347 121 D HA -0.039 4.601 4.640 0.000 0.000 0.215 121 D C 1.225 177.553 176.300 0.047 0.000 0.976 121 D CA 0.587 54.621 54.000 0.058 0.000 0.884 121 D CB -0.029 40.809 40.800 0.064 0.000 0.915 121 D HN 0.198 nan 8.370 nan 0.000 0.526 122 K N 0.288 120.738 120.400 0.083 0.000 2.355 122 K HA 0.321 4.641 4.320 0.000 0.000 0.198 122 K C 0.683 177.144 176.600 -0.232 0.000 1.039 122 K CA -0.149 56.164 56.287 0.044 0.000 1.075 122 K CB 1.085 33.705 32.500 0.200 0.000 0.870 122 K HN 0.162 nan 8.250 nan 0.000 0.540 123 A N 0.859 123.471 122.820 -0.347 0.000 2.386 123 A HA 0.191 4.511 4.320 0.000 0.000 0.248 123 A C 1.589 178.871 177.584 -0.502 0.000 1.082 123 A CA -0.257 51.270 52.037 -0.851 0.000 0.789 123 A CB 0.563 19.321 19.000 -0.403 0.000 1.025 123 A HN -0.070 nan 8.150 nan 0.000 0.490 124 V N 0.701 120.303 119.914 -0.520 0.000 2.515 124 V HA 0.177 4.297 4.120 0.000 0.000 0.250 124 V C 1.232 177.227 176.094 -0.165 0.000 1.058 124 V CA 2.228 64.404 62.300 -0.206 0.000 1.064 124 V CB -1.005 30.795 31.823 -0.039 0.000 0.675 124 V HN 1.184 nan 8.190 nan 0.000 0.461 125 A N -1.385 121.309 122.820 -0.209 0.000 2.610 125 A HA 0.720 5.040 4.320 0.000 0.000 0.291 125 A C -1.590 175.918 177.584 -0.127 0.000 1.086 125 A CA -0.387 51.540 52.037 -0.183 0.000 0.677 125 A CB 1.960 20.779 19.000 -0.302 0.000 1.278 125 A HN 0.007 nan 8.150 nan 0.000 0.414 126 V N 1.484 121.347 119.914 -0.085 0.000 2.524 126 V HA 0.434 4.554 4.120 0.000 0.000 0.297 126 V C -0.832 175.241 176.094 -0.034 0.000 1.035 126 V CA -0.088 62.192 62.300 -0.034 0.000 0.867 126 V CB 1.379 33.224 31.823 0.036 0.000 1.004 126 V HN 0.696 nan 8.190 nan 0.000 0.426 127 I N 5.048 125.581 120.570 -0.062 0.000 2.339 127 I HA 0.667 4.837 4.170 0.000 0.000 0.290 127 I C -0.169 175.933 176.117 -0.025 0.000 0.994 127 I CA -0.406 60.856 61.300 -0.064 0.000 1.191 127 I CB 1.490 39.412 38.000 -0.131 0.000 1.343 127 I HN 0.821 nan 8.210 nan 0.000 0.458 128 C N 2.408 121.726 119.300 0.030 0.000 2.782 128 C HA 0.886 5.346 4.460 0.000 0.000 0.328 128 C C 0.692 175.699 174.990 0.029 0.000 1.145 128 C CA 0.038 59.086 59.018 0.050 0.000 1.358 128 C CB 0.835 28.662 27.740 0.145 0.000 1.841 128 C HN 1.166 nan 8.230 nan 0.000 0.477 129 G N 1.817 110.626 108.800 0.015 0.000 2.163 129 G HA2 -0.154 3.806 3.960 0.000 0.000 0.213 129 G HA3 -0.154 3.806 3.960 0.000 0.000 0.213 129 G C -0.040 174.878 174.900 0.030 0.000 0.991 129 G CA 0.263 45.373 45.100 0.017 0.000 0.653 129 G HN 1.125 nan 8.290 nan 0.000 0.518 130 L N 1.358 122.597 121.223 0.027 0.000 2.612 130 L HA 0.529 4.869 4.340 0.000 0.000 0.230 130 L C 1.896 178.831 176.870 0.107 0.000 1.140 130 L CA 1.848 56.734 54.840 0.076 0.000 0.896 130 L CB -0.616 41.473 42.059 0.050 0.000 1.065 130 L HN 1.491 nan 8.230 nan 0.000 0.447 131 G N -1.084 107.754 108.800 0.064 0.000 2.601 131 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 131 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 131 G C 0.898 175.855 174.900 0.095 0.000 1.294 131 G CA -0.245 44.906 45.100 0.085 0.000 0.912 131 G HN -0.104 nan 8.290 nan 0.000 0.574 132 V N 0.259 120.275 119.914 0.169 0.000 2.568 132 V HA -0.166 3.954 4.120 0.000 0.000 0.253 132 V C 2.256 178.521 176.094 0.285 0.000 1.072 132 V CA 2.866 65.331 62.300 0.275 0.000 1.084 132 V CB -0.876 31.098 31.823 0.251 0.000 0.676 132 V HN 0.670 nan 8.190 nan 0.000 0.469 133 Y N 1.972 122.326 120.300 0.091 0.000 2.315 133 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 133 Y C 2.180 178.112 175.900 0.054 0.000 1.154 133 Y CA 1.058 59.203 58.100 0.074 0.000 1.229 133 Y CB -0.891 37.596 38.460 0.045 0.000 0.980 133 Y HN 0.213 nan 8.280 nan 0.000 0.540 134 G N -0.370 108.365 108.800 -0.109 0.000 2.513 134 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 134 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 134 G C 1.411 176.152 174.900 -0.264 0.000 1.160 134 G CA 1.530 46.469 45.100 -0.268 0.000 0.767 134 G HN 0.512 nan 8.290 nan 0.000 0.571 135 Y N 1.120 121.374 120.300 -0.076 0.000 2.128 135 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 135 Y C 3.388 179.242 175.900 -0.077 0.000 1.154 135 Y CA 1.661 59.731 58.100 -0.050 0.000 1.149 135 Y CB -1.059 37.400 38.460 -0.003 0.000 0.976 135 Y HN 0.131 nan 8.280 nan 0.000 0.505 136 T N -0.056 114.551 114.554 0.089 0.000 2.759 136 T HA -0.258 4.092 4.350 0.000 0.000 0.269 136 T C 2.164 176.805 174.700 -0.097 0.000 1.042 136 T CA 1.378 63.500 62.100 0.036 0.000 1.140 136 T CB -0.632 68.326 68.868 0.150 0.000 0.864 136 T HN 0.471 nan 8.240 nan 0.000 0.455 137 A N 1.417 124.037 122.820 -0.333 0.000 1.872 137 A HA 0.291 4.611 4.320 0.000 0.000 0.214 137 A C 2.703 180.218 177.584 -0.115 0.000 1.187 137 A CA 1.600 53.434 52.037 -0.339 0.000 0.614 137 A CB -1.207 17.445 19.000 -0.579 0.000 0.826 137 A HN 0.486 nan 8.150 nan 0.000 0.442 138 A N 0.026 122.786 122.820 -0.100 0.000 1.917 138 A HA -0.167 4.153 4.320 0.000 0.000 0.219 138 A C 2.123 179.719 177.584 0.020 0.000 1.182 138 A CA 1.770 53.795 52.037 -0.020 0.000 0.633 138 A CB -0.670 18.334 19.000 0.006 0.000 0.819 138 A HN 0.520 nan 8.150 nan 0.000 0.448 139 I N -1.032 119.549 120.570 0.019 0.000 2.252 139 I HA -0.172 3.998 4.170 0.000 0.000 0.245 139 I C 2.513 178.616 176.117 -0.023 0.000 1.102 139 I CA 1.097 62.399 61.300 0.003 0.000 1.385 139 I CB -0.341 37.680 38.000 0.035 0.000 1.064 139 I HN 0.211 nan 8.210 nan 0.000 0.414 140 E N 0.414 120.615 120.200 0.002 0.000 2.097 140 E HA -0.285 4.065 4.350 0.000 0.000 0.196 140 E C 1.966 178.552 176.600 -0.022 0.000 1.000 140 E CA 1.655 58.056 56.400 0.001 0.000 0.804 140 E CB -0.461 29.257 29.700 0.030 0.000 0.740 140 E HN 0.547 nan 8.360 nan 0.000 0.454 141 Y N 0.494 120.719 120.300 -0.124 0.000 2.163 141 Y HA -0.152 4.397 4.550 -0.000 0.000 0.288 141 Y C 2.224 177.959 175.900 -0.274 0.000 1.136 141 Y CA 1.811 59.827 58.100 -0.140 0.000 1.147 141 Y CB -0.464 37.923 38.460 -0.122 0.000 0.987 141 Y HN 0.038 nan 8.280 nan 0.000 0.509 142 A N 0.415 123.056 122.820 -0.297 0.000 1.917 142 A HA -0.213 4.107 4.320 0.000 0.000 0.219 142 A C 2.119 179.433 177.584 -0.449 0.000 1.182 142 A CA 1.979 53.508 52.037 -0.846 0.000 0.633 142 A CB -1.269 17.287 19.000 -0.740 0.000 0.819 142 A HN 0.551 nan 8.150 nan 0.000 0.448 143 L N -1.046 120.039 121.223 -0.229 0.000 2.622 143 L HA -0.039 4.301 4.340 0.000 0.000 0.233 143 L C 0.858 177.664 176.870 -0.107 0.000 1.156 143 L CA 0.661 55.428 54.840 -0.121 0.000 0.866 143 L CB -0.409 41.610 42.059 -0.067 0.000 0.980 143 L HN 0.441 nan 8.230 nan 0.000 0.448 144 N N -1.806 116.793 118.700 -0.167 0.000 2.197 144 N HA 0.059 4.799 4.740 0.000 0.000 0.228 144 N C -0.611 174.816 175.510 -0.138 0.000 1.212 144 N CA -0.264 52.693 53.050 -0.156 0.000 0.883 144 N CB 0.654 39.019 38.487 -0.205 0.000 1.107 144 N HN 0.147 nan 8.380 nan 0.000 0.519 145 Y N 1.634 121.789 120.300 -0.242 0.000 2.341 145 Y HA 0.262 4.812 4.550 -0.000 0.000 0.337 145 Y C 0.386 176.263 175.900 -0.039 0.000 1.014 145 Y CA -0.784 57.215 58.100 -0.168 0.000 1.111 145 Y CB 0.591 38.967 38.460 -0.139 0.000 1.194 145 Y HN -0.019 nan 8.280 nan 0.000 0.462 146 Q N 0.000 119.632 119.800 -0.280 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.705 55.803 -0.164 0.000 1.022 146 Q CB 0.000 28.555 28.738 -0.305 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481