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 2ohw_1_A DATA FIRST_RESID 3 DATA SEQUENCE EDKMDLYLQQ GMYGPLETKP DERHLFLGSL RERVVLALTK GQVLRSKPYK DATA SEQUENCE EAEHELKNSH NVTLLINGEL QYQSYSSYIQ MASRYGVPFK IVSDLQFHTP DATA SEQUENCE LGIVIAADIA VNRELIYIQD DIYNRSVL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.608 176.600 0.013 0.000 1.382 3 E CA 0.000 56.402 56.400 0.003 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 4 D N 1.210 121.618 120.400 0.013 0.000 2.218 4 D HA -0.173 4.457 4.640 -0.016 0.000 0.204 4 D C 1.684 178.001 176.300 0.029 0.000 0.976 4 D CA 1.388 55.400 54.000 0.020 0.000 0.853 4 D CB 0.049 40.858 40.800 0.016 0.000 0.939 4 D HN 0.417 nan 8.370 nan 0.000 0.481 5 K N 0.192 120.605 120.400 0.022 0.000 2.148 5 K HA -0.119 4.191 4.320 -0.016 0.000 0.204 5 K C 1.977 178.610 176.600 0.055 0.000 1.050 5 K CA 0.859 57.166 56.287 0.033 0.000 0.942 5 K CB -0.273 32.234 32.500 0.012 0.000 0.724 5 K HN 0.054 nan 8.250 nan 0.000 0.446 6 M N 2.554 122.174 119.600 0.033 0.000 2.156 6 M HA -0.068 4.402 4.480 -0.016 0.000 0.264 6 M C 0.936 177.306 176.300 0.116 0.000 1.067 6 M CA 1.683 57.015 55.300 0.054 0.000 1.131 6 M CB -0.218 32.385 32.600 0.005 0.000 1.368 6 M HN 0.050 nan 8.290 nan 0.000 0.416 7 D N 0.070 120.514 120.400 0.074 0.000 2.149 7 D HA -0.154 4.476 4.640 -0.016 0.000 0.198 7 D C 1.988 178.332 176.300 0.073 0.000 0.990 7 D CA 1.244 55.281 54.000 0.060 0.000 0.839 7 D CB -0.449 40.371 40.800 0.033 0.000 0.948 7 D HN 0.355 nan 8.370 nan 0.000 0.460 8 L N -0.273 121.002 121.223 0.086 0.000 2.056 8 L HA -0.135 4.195 4.340 -0.016 0.000 0.207 8 L C 2.191 179.134 176.870 0.123 0.000 1.078 8 L CA 1.379 56.271 54.840 0.087 0.000 0.749 8 L CB -0.792 41.313 42.059 0.078 0.000 0.901 8 L HN 0.029 nan 8.230 nan 0.000 0.433 9 Y N -0.288 120.028 120.300 0.027 0.000 2.114 9 Y HA -0.299 4.242 4.550 -0.014 0.000 0.282 9 Y C 2.204 178.121 175.900 0.028 0.000 1.165 9 Y CA 2.188 60.311 58.100 0.038 0.000 1.148 9 Y CB -0.312 38.169 38.460 0.035 0.000 0.972 9 Y HN 0.184 nan 8.280 nan 0.000 0.504 10 L N 0.017 121.309 121.223 0.115 0.000 2.017 10 L HA -0.264 4.067 4.340 -0.016 0.000 0.208 10 L C 2.703 179.575 176.870 0.004 0.000 1.073 10 L CA 1.977 56.822 54.840 0.008 0.000 0.745 10 L CB -0.820 41.255 42.059 0.027 0.000 0.894 10 L HN 0.303 nan 8.230 nan 0.000 0.432 11 Q N 0.128 119.943 119.800 0.026 0.000 2.124 11 Q HA -0.239 4.092 4.340 -0.016 0.000 0.202 11 Q C 1.931 177.976 176.000 0.076 0.000 0.977 11 Q CA 1.503 57.344 55.803 0.064 0.000 0.850 11 Q CB 0.064 28.831 28.738 0.047 0.000 0.901 11 Q HN 0.556 nan 8.270 nan 0.000 0.429 12 Q N -1.392 118.404 119.800 -0.007 0.000 2.403 12 Q HA 0.119 4.449 4.340 -0.016 0.000 0.203 12 Q C 0.452 176.330 176.000 -0.202 0.000 0.932 12 Q CA 0.458 56.246 55.803 -0.026 0.000 0.945 12 Q CB 0.906 29.660 28.738 0.026 0.000 1.045 12 Q HN 0.628 nan 8.270 nan 0.000 0.511 13 G N 0.917 109.384 108.800 -0.556 0.000 2.148 13 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.203 13 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.203 13 G C 0.401 174.707 174.900 -0.990 0.000 0.993 13 G CA -0.062 44.166 45.100 -1.454 0.000 0.661 13 G HN 0.358 nan 8.290 nan 0.000 0.518 14 M N -2.110 117.005 119.600 -0.808 0.000 2.503 14 M HA -0.168 4.303 4.480 -0.016 0.000 0.208 14 M C -0.225 175.670 176.300 -0.675 0.000 0.434 14 M CA 0.571 55.209 55.300 -1.104 0.000 0.551 14 M CB -1.907 30.445 32.600 -0.413 0.000 2.025 14 M HN 0.344 nan 8.290 nan 0.000 0.827 15 Y N 1.156 121.215 120.300 -0.402 0.000 2.436 15 Y HA 0.500 5.038 4.550 -0.020 0.000 0.336 15 Y C 1.345 177.310 175.900 0.107 0.000 1.049 15 Y CA 1.478 59.522 58.100 -0.094 0.000 1.294 15 Y CB 0.624 39.047 38.460 -0.062 0.000 1.179 15 Y HN 0.567 nan 8.280 nan 0.000 0.520 16 G N 4.212 113.173 108.800 0.268 0.000 2.760 16 G HA2 -0.157 3.793 3.960 -0.016 0.000 0.246 16 G HA3 -0.157 3.793 3.960 -0.016 0.000 0.246 16 G C -3.010 172.069 174.900 0.299 0.000 1.359 16 G CA -1.202 44.051 45.100 0.254 0.000 0.861 16 G HN 0.526 nan 8.290 nan 0.000 0.541 17 P HA 0.605 nan 4.420 nan 0.000 0.278 17 P C 0.264 177.559 177.300 -0.009 0.000 1.266 17 P CA -0.556 62.599 63.100 0.091 0.000 0.807 17 P CB 0.890 32.616 31.700 0.042 0.000 1.094 18 L N 0.287 121.453 121.223 -0.096 0.000 2.440 18 L HA 0.252 4.582 4.340 -0.016 0.000 0.262 18 L C 2.215 179.022 176.870 -0.106 0.000 1.072 18 L CA -0.580 54.137 54.840 -0.205 0.000 0.798 18 L CB 0.193 42.094 42.059 -0.263 0.000 1.307 18 L HN 0.451 nan 8.230 nan 0.000 0.475 19 E N -0.545 119.589 120.200 -0.110 0.000 2.110 19 E HA -0.089 4.251 4.350 -0.016 0.000 0.193 19 E C 0.268 176.835 176.600 -0.055 0.000 0.988 19 E CA 1.203 57.562 56.400 -0.069 0.000 0.804 19 E CB -0.239 29.422 29.700 -0.065 0.000 0.745 19 E HN 0.710 nan 8.360 nan 0.000 0.458 20 T N -2.767 111.748 114.554 -0.065 0.000 2.916 20 T HA 0.447 4.787 4.350 -0.016 0.000 0.292 20 T C 0.253 174.919 174.700 -0.057 0.000 1.055 20 T CA -1.067 61.001 62.100 -0.053 0.000 1.009 20 T CB 2.174 71.011 68.868 -0.051 0.000 1.118 20 T HN -0.270 nan 8.240 nan 0.000 0.497 21 K N 0.933 121.302 120.400 -0.051 0.000 2.032 21 K HA 0.088 4.398 4.320 -0.016 0.000 0.209 21 K C -1.040 175.498 176.600 -0.104 0.000 1.048 21 K CA 1.198 57.451 56.287 -0.057 0.000 0.927 21 K CB -1.511 30.960 32.500 -0.048 0.000 0.712 21 K HN 0.459 nan 8.250 nan 0.000 0.441 22 P HA -0.132 nan 4.420 nan 0.000 0.216 22 P C 0.451 177.554 177.300 -0.328 0.000 1.150 22 P CA 1.278 64.204 63.100 -0.289 0.000 0.837 22 P CB 0.062 31.674 31.700 -0.146 0.000 0.786 23 D N -0.272 120.050 120.400 -0.130 0.000 2.104 23 D HA -0.177 4.454 4.640 -0.016 0.000 0.194 23 D C 1.893 178.132 176.300 -0.100 0.000 0.994 23 D CA 1.210 55.146 54.000 -0.107 0.000 0.830 23 D CB -0.447 40.278 40.800 -0.126 0.000 0.959 23 D HN 0.338 nan 8.370 nan 0.000 0.452 24 E N 0.284 120.459 120.200 -0.042 0.000 2.077 24 E HA -0.108 4.232 4.350 -0.016 0.000 0.193 24 E C 2.284 178.975 176.600 0.151 0.000 0.989 24 E CA 0.593 57.072 56.400 0.131 0.000 0.800 24 E CB 0.026 29.823 29.700 0.161 0.000 0.746 24 E HN 0.226 nan 8.360 nan 0.000 0.452 25 R N 0.000 120.487 120.500 -0.023 0.000 2.096 25 R HA -0.113 4.217 4.340 -0.016 0.000 0.235 25 R C 2.046 178.341 176.300 -0.008 0.000 1.127 25 R CA 1.338 57.414 56.100 -0.041 0.000 0.968 25 R CB -0.357 29.840 30.300 -0.172 0.000 0.861 25 R HN 0.414 nan 8.270 nan 0.000 0.440 26 H N -0.256 118.831 119.070 0.028 0.000 2.457 26 H HA -0.085 4.461 4.556 -0.016 0.000 0.294 26 H C 1.865 177.285 175.328 0.153 0.000 1.064 26 H CA 0.777 56.860 56.048 0.058 0.000 1.330 26 H CB 0.209 29.911 29.762 -0.100 0.000 1.395 26 H HN 0.057 nan 8.280 nan 0.000 0.541 27 L N -0.347 120.930 121.223 0.091 0.000 2.102 27 L HA 0.024 4.354 4.340 -0.016 0.000 0.202 27 L C 0.599 177.349 176.870 -0.200 0.000 1.076 27 L CA 1.448 56.234 54.840 -0.090 0.000 0.761 27 L CB -0.109 41.681 42.059 -0.449 0.000 0.921 27 L HN 0.041 nan 8.230 nan 0.000 0.444 28 F N 0.788 120.805 119.950 0.111 0.000 2.777 28 F HA 0.343 4.860 4.527 -0.016 0.000 0.291 28 F C 0.631 176.462 175.800 0.051 0.000 1.187 28 F CA -0.429 57.614 58.000 0.072 0.000 1.406 28 F CB -0.482 38.549 39.000 0.051 0.000 0.982 28 F HN -0.098 nan 8.300 nan 0.000 0.509 29 L N 0.483 121.808 121.223 0.169 0.000 3.717 29 L HA -0.331 3.999 4.340 -0.016 0.000 0.414 29 L C 1.345 178.277 176.870 0.103 0.000 1.228 29 L CA 0.663 55.573 54.840 0.117 0.000 0.918 29 L CB -1.886 40.224 42.059 0.086 0.000 1.865 29 L HN 0.627 nan 8.230 nan 0.000 0.922 30 G N -1.717 107.148 108.800 0.109 0.000 2.213 30 G HA2 -0.273 3.677 3.960 -0.016 0.000 0.226 30 G HA3 -0.273 3.677 3.960 -0.016 0.000 0.226 30 G C 0.217 175.150 174.900 0.055 0.000 0.992 30 G CA 0.305 45.443 45.100 0.063 0.000 0.632 30 G HN 0.603 nan 8.290 nan 0.000 0.511 31 S N 0.168 115.926 115.700 0.097 0.000 2.610 31 S HA 0.731 5.191 4.470 -0.016 0.000 0.273 31 S C 0.751 175.388 174.600 0.061 0.000 1.274 31 S CA -0.665 57.569 58.200 0.057 0.000 1.023 31 S CB 0.549 63.769 63.200 0.034 0.000 0.962 31 S HN 0.487 nan 8.310 nan 0.000 0.523 32 L N 3.726 124.945 121.223 -0.006 0.000 2.436 32 L HA 0.387 4.717 4.340 -0.016 0.000 0.265 32 L C 1.788 178.583 176.870 -0.126 0.000 1.168 32 L CA -0.538 54.289 54.840 -0.022 0.000 0.815 32 L CB 0.413 42.452 42.059 -0.032 0.000 1.109 32 L HN 0.766 nan 8.230 nan 0.000 0.462 33 R N 1.779 122.200 120.500 -0.131 0.000 2.105 33 R HA -0.211 4.120 4.340 -0.016 0.000 0.239 33 R C 1.905 178.064 176.300 -0.234 0.000 1.135 33 R CA 2.096 58.000 56.100 -0.328 0.000 0.967 33 R CB -0.291 29.959 30.300 -0.084 0.000 0.861 33 R HN 0.754 nan 8.270 nan 0.000 0.442 34 E N -0.316 119.814 120.200 -0.118 0.000 2.333 34 E HA -0.184 4.157 4.350 -0.016 0.000 0.198 34 E C 1.227 177.772 176.600 -0.091 0.000 1.007 34 E CA 0.903 57.254 56.400 -0.081 0.000 0.845 34 E CB -0.120 29.555 29.700 -0.043 0.000 0.766 34 E HN 0.340 nan 8.360 nan 0.000 0.507 35 R N 0.849 121.279 120.500 -0.117 0.000 2.312 35 R HA 0.193 4.524 4.340 -0.016 0.000 0.205 35 R C 0.008 176.232 176.300 -0.126 0.000 0.904 35 R CA -0.042 55.999 56.100 -0.098 0.000 1.052 35 R CB 0.874 31.129 30.300 -0.075 0.000 1.014 35 R HN 0.017 nan 8.270 nan 0.000 0.503 36 V N 1.586 121.375 119.914 -0.209 0.000 2.508 36 V HA -0.005 4.105 4.120 -0.016 0.000 0.281 36 V C 1.398 177.406 176.094 -0.144 0.000 1.041 36 V CA 0.183 62.345 62.300 -0.230 0.000 1.016 36 V CB 1.734 33.270 31.823 -0.479 0.000 0.984 36 V HN -0.054 nan 8.190 nan 0.000 0.478 37 V N 5.128 124.990 119.914 -0.087 0.000 2.795 37 V HA 0.289 4.399 4.120 -0.016 0.000 0.243 37 V C 0.200 176.270 176.094 -0.040 0.000 1.069 37 V CA 0.745 63.015 62.300 -0.049 0.000 1.089 37 V CB 0.427 32.235 31.823 -0.024 0.000 0.756 37 V HN 0.628 nan 8.190 nan 0.000 0.471 38 L N -0.624 120.580 121.223 -0.032 0.000 2.612 38 L HA 0.773 5.103 4.340 -0.016 0.000 0.256 38 L C -1.294 175.581 176.870 0.009 0.000 0.949 38 L CA -0.069 54.761 54.840 -0.016 0.000 0.867 38 L CB 1.870 43.923 42.059 -0.009 0.000 1.417 38 L HN 0.010 nan 8.230 nan 0.000 0.414 39 A N 4.365 127.210 122.820 0.042 0.000 2.449 39 A HA 0.881 5.191 4.320 -0.016 0.000 0.302 39 A C -1.867 175.745 177.584 0.047 0.000 1.048 39 A CA -0.480 51.611 52.037 0.089 0.000 0.708 39 A CB 1.441 20.586 19.000 0.243 0.000 1.274 39 A HN 0.631 nan 8.150 nan 0.000 0.410 40 L N 1.813 123.028 121.223 -0.013 0.000 2.346 40 L HA 0.561 4.892 4.340 -0.016 0.000 0.274 40 L C 0.918 177.781 176.870 -0.012 0.000 1.007 40 L CA -0.809 53.994 54.840 -0.062 0.000 0.818 40 L CB 2.411 44.345 42.059 -0.208 0.000 1.284 40 L HN 0.960 nan 8.230 nan 0.000 0.424 41 T N -1.693 112.870 114.554 0.016 0.000 2.813 41 T HA 0.146 4.486 4.350 -0.016 0.000 0.297 41 T C 0.982 175.668 174.700 -0.024 0.000 1.036 41 T CA -0.476 61.606 62.100 -0.029 0.000 1.044 41 T CB 1.042 69.848 68.868 -0.103 0.000 0.993 41 T HN 0.579 nan 8.240 nan 0.000 0.535 42 K N 1.232 121.619 120.400 -0.022 0.000 2.074 42 K HA -0.082 4.228 4.320 -0.016 0.000 0.209 42 K C 2.534 179.151 176.600 0.029 0.000 1.048 42 K CA 1.550 57.842 56.287 0.008 0.000 0.926 42 K CB -0.871 31.638 32.500 0.014 0.000 0.713 42 K HN 0.822 nan 8.250 nan 0.000 0.444 43 G N 1.115 109.923 108.800 0.012 0.000 2.418 43 G HA2 -0.287 3.663 3.960 -0.016 0.000 0.217 43 G HA3 -0.287 3.663 3.960 -0.016 0.000 0.217 43 G C 1.317 176.277 174.900 0.100 0.000 1.158 43 G CA 0.605 45.729 45.100 0.040 0.000 0.771 43 G HN 0.334 nan 8.290 nan 0.000 0.545 44 Q N -0.275 119.588 119.800 0.105 0.000 2.079 44 Q HA -0.039 4.292 4.340 -0.016 0.000 0.200 44 Q C 2.827 178.996 176.000 0.282 0.000 0.974 44 Q CA 1.232 57.164 55.803 0.215 0.000 0.840 44 Q CB -0.223 28.508 28.738 -0.013 0.000 0.898 44 Q HN 0.380 nan 8.270 nan 0.000 0.430 45 V N 1.171 121.167 119.914 0.137 0.000 2.490 45 V HA -0.227 3.883 4.120 -0.016 0.000 0.250 45 V C 1.990 178.223 176.094 0.231 0.000 1.061 45 V CA 1.396 63.799 62.300 0.172 0.000 1.064 45 V CB -0.394 31.456 31.823 0.045 0.000 0.670 45 V HN 0.356 nan 8.190 nan 0.000 0.461 46 L N -0.531 120.787 121.223 0.160 0.000 2.551 46 L HA 0.013 4.343 4.340 -0.016 0.000 0.228 46 L C 1.511 178.451 176.870 0.115 0.000 1.153 46 L CA 0.311 55.223 54.840 0.120 0.000 0.851 46 L CB -0.340 41.768 42.059 0.082 0.000 0.959 46 L HN 0.208 nan 8.230 nan 0.000 0.451 47 R N -0.035 120.561 120.500 0.161 0.000 2.522 47 R HA -0.013 4.317 4.340 -0.016 0.000 0.284 47 R C 1.282 177.617 176.300 0.058 0.000 1.032 47 R CA 0.062 56.225 56.100 0.106 0.000 1.049 47 R CB 0.927 31.299 30.300 0.120 0.000 0.956 47 R HN 0.053 nan 8.270 nan 0.000 0.422 48 S N 2.713 118.420 115.700 0.011 0.000 2.359 48 S HA -0.168 4.292 4.470 -0.016 0.000 0.223 48 S C 0.536 175.110 174.600 -0.043 0.000 1.039 48 S CA 1.358 59.549 58.200 -0.014 0.000 1.042 48 S CB -0.118 63.068 63.200 -0.022 0.000 0.915 48 S HN 0.463 nan 8.310 nan 0.000 0.439 49 K N 3.627 123.983 120.400 -0.073 0.000 2.297 49 K HA 0.225 4.535 4.320 -0.016 0.000 0.286 49 K C -2.698 173.822 176.600 -0.133 0.000 1.053 49 K CA -2.422 53.799 56.287 -0.111 0.000 0.940 49 K CB 0.564 32.987 32.500 -0.128 0.000 1.019 49 K HN 0.039 nan 8.250 nan 0.000 0.475 50 P HA -0.033 nan 4.420 nan 0.000 0.272 50 P C -0.827 176.463 177.300 -0.016 0.000 1.223 50 P CA 0.028 63.050 63.100 -0.130 0.000 0.784 50 P CB 0.294 31.720 31.700 -0.456 0.000 0.923 51 Y N 1.134 121.545 120.300 0.185 0.000 2.436 51 Y HA 0.040 4.578 4.550 -0.020 0.000 0.336 51 Y C 1.931 177.910 175.900 0.130 0.000 1.049 51 Y CA 0.151 58.348 58.100 0.163 0.000 1.294 51 Y CB 0.769 39.348 38.460 0.199 0.000 1.179 51 Y HN 0.330 nan 8.280 nan 0.000 0.520 52 K N 2.080 122.583 120.400 0.170 0.000 2.209 52 K HA -0.184 4.126 4.320 -0.016 0.000 0.204 52 K C 1.183 177.887 176.600 0.173 0.000 1.048 52 K CA 1.527 57.896 56.287 0.137 0.000 0.940 52 K CB 0.152 32.696 32.500 0.073 0.000 0.729 52 K HN 0.692 nan 8.250 nan 0.000 0.451 53 E N -0.487 119.831 120.200 0.197 0.000 2.153 53 E HA -0.095 4.245 4.350 -0.016 0.000 0.194 53 E C 1.796 178.500 176.600 0.173 0.000 0.988 53 E CA 1.268 57.757 56.400 0.149 0.000 0.811 53 E CB -0.219 29.542 29.700 0.101 0.000 0.746 53 E HN 0.402 nan 8.360 nan 0.000 0.466 54 A N 0.795 123.750 122.820 0.224 0.000 1.897 54 A HA -0.208 4.102 4.320 -0.016 0.000 0.215 54 A C 2.138 179.844 177.584 0.202 0.000 1.181 54 A CA 1.535 53.700 52.037 0.213 0.000 0.620 54 A CB -0.440 18.752 19.000 0.320 0.000 0.821 54 A HN 0.272 nan 8.150 nan 0.000 0.443 55 E N -0.867 119.463 120.200 0.216 0.000 2.085 55 E HA -0.282 4.058 4.350 -0.016 0.000 0.194 55 E C 1.978 178.604 176.600 0.042 0.000 0.994 55 E CA 1.275 57.774 56.400 0.166 0.000 0.801 55 E CB -0.335 29.471 29.700 0.177 0.000 0.743 55 E HN 0.776 nan 8.360 nan 0.000 0.453 56 H N 0.295 119.363 119.070 -0.005 0.000 2.319 56 H HA -0.124 4.429 4.556 -0.005 0.000 0.299 56 H C 1.706 176.983 175.328 -0.084 0.000 1.092 56 H CA 1.744 57.756 56.048 -0.060 0.000 1.302 56 H CB 0.333 30.081 29.762 -0.024 0.000 1.373 56 H HN 0.188 nan 8.280 nan 0.000 0.497 57 E N 0.777 120.986 120.200 0.015 0.000 2.106 57 E HA -0.091 4.249 4.350 -0.016 0.000 0.192 57 E C 2.766 179.312 176.600 -0.090 0.000 0.984 57 E CA 0.390 56.773 56.400 -0.029 0.000 0.806 57 E CB -0.261 29.469 29.700 0.050 0.000 0.750 57 E HN 0.518 nan 8.360 nan 0.000 0.458 58 L N 0.687 121.874 121.223 -0.060 0.000 2.093 58 L HA -0.125 4.206 4.340 -0.016 0.000 0.208 58 L C 2.621 179.347 176.870 -0.241 0.000 1.085 58 L CA 1.153 55.971 54.840 -0.038 0.000 0.755 58 L CB -0.341 41.797 42.059 0.132 0.000 0.904 58 L HN 0.056 nan 8.230 nan 0.000 0.435 59 K N 0.058 120.092 120.400 -0.609 0.000 2.148 59 K HA -0.115 4.195 4.320 -0.016 0.000 0.204 59 K C 1.321 177.639 176.600 -0.470 0.000 1.050 59 K CA 1.134 56.826 56.287 -0.991 0.000 0.942 59 K CB 0.140 32.009 32.500 -1.052 0.000 0.724 59 K HN 0.310 nan 8.250 nan 0.000 0.446 60 N N 1.102 119.571 118.700 -0.385 0.000 2.214 60 N HA -0.008 4.722 4.740 -0.016 0.000 0.214 60 N C -0.421 175.016 175.510 -0.121 0.000 1.132 60 N CA 0.096 52.983 53.050 -0.271 0.000 0.856 60 N CB 0.892 39.133 38.487 -0.410 0.000 1.020 60 N HN 0.193 nan 8.380 nan 0.000 0.509 61 S N 0.552 116.200 115.700 -0.087 0.000 2.603 61 S HA 0.213 4.674 4.470 -0.016 0.000 0.268 61 S C -0.183 174.464 174.600 0.078 0.000 1.317 61 S CA -0.434 57.764 58.200 -0.003 0.000 1.012 61 S CB 0.918 64.111 63.200 -0.012 0.000 0.926 61 S HN 0.480 nan 8.310 nan 0.000 0.539 62 H N -0.607 118.450 119.070 -0.021 0.000 2.840 62 H HA 0.488 5.034 4.556 -0.017 0.000 0.340 62 H C -0.639 174.688 175.328 -0.002 0.000 1.004 62 H CA -0.570 55.474 56.048 -0.008 0.000 1.288 62 H CB -0.107 29.649 29.762 -0.011 0.000 1.607 62 H HN 0.879 nan 8.280 nan 0.000 0.522 63 N N 1.608 120.154 118.700 -0.256 0.000 2.696 63 N HA -0.189 4.542 4.740 -0.016 0.000 0.256 63 N C -0.537 174.833 175.510 -0.233 0.000 1.031 63 N CA 0.786 53.668 53.050 -0.281 0.000 0.730 63 N CB -0.740 37.508 38.487 -0.398 0.000 0.894 63 N HN 0.567 nan 8.380 nan 0.000 0.544 64 V N -3.238 116.605 119.914 -0.120 0.000 2.994 64 V HA 0.844 4.954 4.120 -0.016 0.000 0.318 64 V C 0.528 176.611 176.094 -0.019 0.000 1.085 64 V CA -0.451 61.808 62.300 -0.068 0.000 0.998 64 V CB 2.339 34.138 31.823 -0.039 0.000 1.063 64 V HN 0.055 nan 8.190 nan 0.000 0.447 65 T N 3.294 117.846 114.554 -0.003 0.000 2.863 65 T HA 0.592 4.932 4.350 -0.016 0.000 0.285 65 T C -0.795 173.937 174.700 0.053 0.000 1.009 65 T CA -0.273 61.844 62.100 0.029 0.000 0.989 65 T CB 1.509 70.384 68.868 0.013 0.000 1.004 65 T HN 0.921 nan 8.240 nan 0.000 0.455 66 L N 4.184 125.468 121.223 0.102 0.000 2.283 66 L HA 0.490 4.820 4.340 -0.016 0.000 0.287 66 L C -1.036 175.894 176.870 0.101 0.000 1.073 66 L CA -0.165 54.739 54.840 0.107 0.000 0.822 66 L CB -0.340 41.813 42.059 0.157 0.000 1.186 66 L HN 0.537 nan 8.230 nan 0.000 0.436 67 L N 6.652 127.904 121.223 0.048 0.000 2.289 67 L HA 0.497 4.827 4.340 -0.016 0.000 0.285 67 L C -0.405 176.451 176.870 -0.024 0.000 1.049 67 L CA -0.345 54.513 54.840 0.030 0.000 0.804 67 L CB 1.246 43.325 42.059 0.035 0.000 1.195 67 L HN 0.560 nan 8.230 nan 0.000 0.428 68 I N 2.885 123.413 120.570 -0.070 0.000 2.465 68 I HA 0.235 4.395 4.170 -0.016 0.000 0.291 68 I C -0.031 175.984 176.117 -0.171 0.000 1.014 68 I CA -0.635 60.542 61.300 -0.205 0.000 1.093 68 I CB 1.946 39.667 38.000 -0.465 0.000 1.267 68 I HN 0.528 nan 8.210 nan 0.000 0.431 69 N N 4.270 122.890 118.700 -0.133 0.000 2.431 69 N HA 0.051 4.781 4.740 -0.016 0.000 0.265 69 N C 1.081 176.549 175.510 -0.071 0.000 1.184 69 N CA 0.274 53.281 53.050 -0.072 0.000 0.943 69 N CB 1.604 40.071 38.487 -0.033 0.000 1.080 69 N HN 0.864 nan 8.380 nan 0.000 0.477 70 G N 3.076 111.851 108.800 -0.041 0.000 2.586 70 G HA2 -0.173 3.778 3.960 -0.016 0.000 0.215 70 G HA3 -0.173 3.778 3.960 -0.016 0.000 0.215 70 G C 1.054 175.980 174.900 0.044 0.000 1.128 70 G CA 0.260 45.367 45.100 0.012 0.000 0.774 70 G HN 0.686 nan 8.290 nan 0.000 0.543 71 E N -0.220 119.986 120.200 0.010 0.000 2.268 71 E HA 0.023 4.363 4.350 -0.016 0.000 0.195 71 E C 0.771 177.416 176.600 0.075 0.000 0.995 71 E CA 0.075 56.482 56.400 0.011 0.000 0.836 71 E CB 0.045 29.718 29.700 -0.046 0.000 0.763 71 E HN 0.396 nan 8.360 nan 0.000 0.491 72 L N 1.986 123.287 121.223 0.129 0.000 2.417 72 L HA 0.062 4.392 4.340 -0.016 0.000 0.268 72 L C 0.748 177.790 176.870 0.287 0.000 1.158 72 L CA -0.094 54.872 54.840 0.210 0.000 0.819 72 L CB 0.538 42.777 42.059 0.301 0.000 1.112 72 L HN -0.073 nan 8.230 nan 0.000 0.458 73 Q N 0.664 120.563 119.800 0.166 0.000 2.306 73 Q HA 0.003 4.333 4.340 -0.016 0.000 0.241 73 Q C 0.322 176.247 176.000 -0.125 0.000 0.948 73 Q CA -0.245 55.614 55.803 0.092 0.000 0.886 73 Q CB 0.957 29.721 28.738 0.043 0.000 1.227 73 Q HN 0.469 nan 8.270 nan 0.000 0.457 74 Y N 2.403 122.495 120.300 -0.347 0.000 2.102 74 Y HA -0.369 4.172 4.550 -0.015 0.000 0.280 74 Y C 2.430 177.921 175.900 -0.682 0.000 1.178 74 Y CA 2.573 60.201 58.100 -0.786 0.000 1.146 74 Y CB 0.088 38.346 38.460 -0.338 0.000 0.968 74 Y HN 0.690 nan 8.280 nan 0.000 0.504 75 Q N -0.840 118.792 119.800 -0.279 0.000 2.291 75 Q HA -0.130 4.201 4.340 -0.016 0.000 0.206 75 Q C 1.940 177.784 176.000 -0.260 0.000 0.976 75 Q CA 1.806 57.462 55.803 -0.245 0.000 0.875 75 Q CB -0.775 27.919 28.738 -0.073 0.000 0.927 75 Q HN 0.483 nan 8.270 nan 0.000 0.450 76 S N 0.719 116.276 115.700 -0.239 0.000 2.414 76 S HA -0.057 4.403 4.470 -0.016 0.000 0.227 76 S C 1.200 175.815 174.600 0.024 0.000 1.022 76 S CA 1.099 59.262 58.200 -0.062 0.000 0.958 76 S CB -0.226 63.002 63.200 0.045 0.000 0.797 76 S HN 0.776 nan 8.310 nan 0.000 0.493 77 Y N 0.280 120.543 120.300 -0.061 0.000 2.500 77 Y HA 0.437 4.977 4.550 -0.017 0.000 0.246 77 Y C 1.877 177.688 175.900 -0.147 0.000 1.146 77 Y CA -0.007 58.103 58.100 0.016 0.000 1.230 77 Y CB -0.874 37.576 38.460 -0.017 0.000 1.214 77 Y HN 0.177 nan 8.280 nan 0.000 0.526 78 S N -0.196 115.168 115.700 -0.559 0.000 2.400 78 S HA -0.231 4.229 4.470 -0.016 0.000 0.232 78 S C 1.874 176.307 174.600 -0.279 0.000 1.025 78 S CA 1.519 59.338 58.200 -0.635 0.000 0.993 78 S CB -0.930 61.667 63.200 -1.004 0.000 0.808 78 S HN 0.442 nan 8.310 nan 0.000 0.478 79 S N 1.017 116.575 115.700 -0.237 0.000 2.383 79 S HA -0.037 4.424 4.470 -0.016 0.000 0.229 79 S C 1.487 175.918 174.600 -0.281 0.000 1.030 79 S CA 1.383 59.417 58.200 -0.276 0.000 1.002 79 S CB -0.564 62.406 63.200 -0.384 0.000 0.829 79 S HN 0.707 nan 8.310 nan 0.000 0.467 80 Y N 1.155 121.437 120.300 -0.030 0.000 2.314 80 Y HA 0.116 4.655 4.550 -0.019 0.000 0.293 80 Y C 2.025 177.906 175.900 -0.032 0.000 1.129 80 Y CA 0.268 58.372 58.100 0.006 0.000 1.201 80 Y CB -0.424 38.057 38.460 0.035 0.000 0.999 80 Y HN 0.214 nan 8.280 nan 0.000 0.541 81 I N -0.369 120.202 120.570 0.001 0.000 2.315 81 I HA -0.288 3.872 4.170 -0.016 0.000 0.248 81 I C 2.196 178.282 176.117 -0.050 0.000 1.117 81 I CA 1.004 62.211 61.300 -0.154 0.000 1.404 81 I CB -0.308 37.443 38.000 -0.414 0.000 1.071 81 I HN 0.268 nan 8.210 nan 0.000 0.419 82 Q N 0.254 120.018 119.800 -0.059 0.000 2.084 82 Q HA -0.203 4.127 4.340 -0.016 0.000 0.202 82 Q C 2.260 178.238 176.000 -0.037 0.000 0.978 82 Q CA 1.682 57.457 55.803 -0.046 0.000 0.844 82 Q CB -0.354 28.341 28.738 -0.072 0.000 0.898 82 Q HN 0.569 nan 8.270 nan 0.000 0.426 83 M N 0.051 119.649 119.600 -0.004 0.000 2.086 83 M HA -0.146 4.324 4.480 -0.016 0.000 0.261 83 M C 2.375 178.759 176.300 0.141 0.000 1.067 83 M CA 1.597 56.940 55.300 0.072 0.000 1.116 83 M CB -0.485 32.207 32.600 0.154 0.000 1.348 83 M HN 0.183 nan 8.290 nan 0.000 0.407 84 A N -0.103 122.813 122.820 0.159 0.000 1.865 84 A HA -0.160 4.150 4.320 -0.016 0.000 0.217 84 A C 2.296 179.969 177.584 0.148 0.000 1.191 84 A CA 2.278 54.434 52.037 0.198 0.000 0.623 84 A CB -0.939 18.188 19.000 0.212 0.000 0.826 84 A HN 0.453 nan 8.150 nan 0.000 0.444 85 S N -0.945 114.817 115.700 0.104 0.000 2.399 85 S HA -0.165 4.295 4.470 -0.016 0.000 0.231 85 S C 2.016 176.596 174.600 -0.033 0.000 1.022 85 S CA 1.284 59.528 58.200 0.074 0.000 0.983 85 S CB -0.359 62.896 63.200 0.091 0.000 0.803 85 S HN 0.642 nan 8.310 nan 0.000 0.480 86 R N 0.057 120.457 120.500 -0.166 0.000 2.139 86 R HA -0.148 4.183 4.340 -0.016 0.000 0.243 86 R C 0.692 176.685 176.300 -0.511 0.000 1.145 86 R CA 1.509 57.354 56.100 -0.425 0.000 0.976 86 R CB -0.156 29.713 30.300 -0.718 0.000 0.866 86 R HN 0.450 nan 8.270 nan 0.000 0.449 87 Y N -1.186 119.138 120.300 0.041 0.000 2.584 87 Y HA 0.354 4.897 4.550 -0.012 0.000 0.254 87 Y C 1.058 176.981 175.900 0.038 0.000 1.177 87 Y CA -0.030 58.090 58.100 0.033 0.000 1.216 87 Y CB 1.000 39.475 38.460 0.026 0.000 1.172 87 Y HN 0.275 nan 8.280 nan 0.000 0.529 88 G N 0.548 109.420 108.800 0.119 0.000 2.176 88 G HA2 -0.249 3.702 3.960 -0.016 0.000 0.252 88 G HA3 -0.249 3.702 3.960 -0.016 0.000 0.252 88 G C -0.348 174.614 174.900 0.104 0.000 1.024 88 G CA 0.222 45.379 45.100 0.096 0.000 0.755 88 G HN 0.144 nan 8.290 nan 0.000 0.507 89 V N 2.523 122.519 119.914 0.136 0.000 2.407 89 V HA 0.491 4.601 4.120 -0.016 0.000 0.278 89 V C -0.986 175.195 176.094 0.145 0.000 1.037 89 V CA -1.397 60.980 62.300 0.127 0.000 0.900 89 V CB 1.589 33.502 31.823 0.150 0.000 0.983 89 V HN 0.277 nan 8.190 nan 0.000 0.459 90 P HA 0.331 nan 4.420 nan 0.000 0.274 90 P C -0.999 176.388 177.300 0.144 0.000 1.237 90 P CA -0.138 62.998 63.100 0.061 0.000 0.793 90 P CB 0.807 32.493 31.700 -0.022 0.000 0.977 91 F N -1.138 118.836 119.950 0.041 0.000 2.593 91 F HA 0.768 5.286 4.527 -0.017 0.000 0.320 91 F C -0.664 175.149 175.800 0.021 0.000 1.060 91 F CA -1.222 56.798 58.000 0.033 0.000 0.940 91 F CB 2.027 41.059 39.000 0.054 0.000 1.268 91 F HN 0.067 nan 8.300 nan 0.000 0.475 92 K N 3.110 123.619 120.400 0.182 0.000 2.482 92 K HA 0.514 4.824 4.320 -0.016 0.000 0.251 92 K C -1.514 175.166 176.600 0.134 0.000 0.936 92 K CA -0.632 55.699 56.287 0.073 0.000 0.791 92 K CB 2.916 35.424 32.500 0.013 0.000 1.213 92 K HN 0.662 nan 8.250 nan 0.000 0.428 93 I N 3.095 123.743 120.570 0.129 0.000 2.301 93 I HA 0.096 4.256 4.170 -0.016 0.000 0.292 93 I C -0.119 176.013 176.117 0.025 0.000 1.046 93 I CA -0.827 60.502 61.300 0.049 0.000 1.282 93 I CB 1.148 39.202 38.000 0.090 0.000 1.409 93 I HN 0.180 nan 8.210 nan 0.000 0.484 94 V N 6.389 126.303 119.914 -0.001 0.000 2.389 94 V HA 0.084 4.195 4.120 -0.016 0.000 0.264 94 V C 1.027 177.125 176.094 0.008 0.000 1.049 94 V CA 0.248 62.554 62.300 0.010 0.000 0.932 94 V CB 0.942 32.775 31.823 0.016 0.000 1.011 94 V HN 0.972 nan 8.190 nan 0.000 0.475 95 S N 1.754 117.463 115.700 0.016 0.000 2.524 95 S HA 0.098 4.558 4.470 -0.016 0.000 0.222 95 S C 0.592 175.197 174.600 0.009 0.000 1.040 95 S CA -0.142 58.066 58.200 0.013 0.000 0.915 95 S CB 0.144 63.358 63.200 0.022 0.000 0.831 95 S HN 0.650 nan 8.310 nan 0.000 0.492 96 D N 2.108 122.519 120.400 0.018 0.000 2.494 96 D HA 0.352 4.982 4.640 -0.016 0.000 0.217 96 D C -0.815 175.505 176.300 0.034 0.000 1.153 96 D CA -0.202 53.812 54.000 0.023 0.000 0.954 96 D CB -0.171 40.647 40.800 0.030 0.000 1.034 96 D HN 0.354 nan 8.370 nan 0.000 0.518 97 L N 3.425 124.656 121.223 0.013 0.000 2.287 97 L HA 0.335 4.666 4.340 -0.016 0.000 0.287 97 L C 1.359 178.235 176.870 0.010 0.000 1.022 97 L CA -0.573 54.279 54.840 0.020 0.000 0.814 97 L CB 1.883 43.923 42.059 -0.033 0.000 1.217 97 L HN 0.254 nan 8.230 nan 0.000 0.420 98 Q N 2.184 122.009 119.800 0.041 0.000 2.250 98 Q HA 0.085 4.415 4.340 -0.016 0.000 0.200 98 Q C -0.312 175.709 176.000 0.036 0.000 0.941 98 Q CA 0.979 56.785 55.803 0.005 0.000 0.872 98 Q CB 0.513 29.217 28.738 -0.056 0.000 0.965 98 Q HN 0.503 nan 8.270 nan 0.000 0.480 99 F N 0.714 120.594 119.950 -0.117 0.000 2.495 99 F HA 0.308 4.825 4.527 -0.017 0.000 0.327 99 F C -0.524 175.275 175.800 -0.002 0.000 1.103 99 F CA -1.402 56.548 58.000 -0.083 0.000 0.949 99 F CB 1.201 40.120 39.000 -0.134 0.000 1.142 99 F HN -0.053 nan 8.300 nan 0.000 0.457 100 H N 3.782 122.409 119.070 -0.738 0.000 2.899 100 H HA 0.183 4.729 4.556 -0.016 0.000 0.303 100 H C -0.479 174.150 175.328 -1.164 0.000 1.042 100 H CA 0.706 56.340 56.048 -0.690 0.000 1.479 100 H CB 0.756 30.226 29.762 -0.487 0.000 1.493 100 H HN 0.739 nan 8.280 nan 0.000 0.534 101 T N 6.250 120.627 114.554 -0.296 0.000 2.855 101 T HA 0.290 4.631 4.350 -0.016 0.000 0.281 101 T C -1.730 172.929 174.700 -0.070 0.000 1.007 101 T CA -1.910 60.068 62.100 -0.204 0.000 1.009 101 T CB 1.266 70.141 68.868 0.013 0.000 0.983 101 T HN 0.496 nan 8.240 nan 0.000 0.455 102 P HA 0.176 nan 4.420 nan 0.000 0.241 102 P C 0.167 177.431 177.300 -0.060 0.000 1.191 102 P CA 0.107 63.147 63.100 -0.100 0.000 0.771 102 P CB 0.150 31.771 31.700 -0.131 0.000 0.929 103 L N -0.265 120.935 121.223 -0.038 0.000 2.349 103 L HA 0.330 4.660 4.340 -0.016 0.000 0.275 103 L C 1.879 178.743 176.870 -0.011 0.000 1.115 103 L CA -0.181 54.650 54.840 -0.016 0.000 0.820 103 L CB 0.928 42.989 42.059 0.003 0.000 1.135 103 L HN -0.059 nan 8.230 nan 0.000 0.445 104 G N 4.262 113.049 108.800 -0.022 0.000 2.576 104 G HA2 0.253 4.204 3.960 -0.016 0.000 0.210 104 G HA3 0.253 4.204 3.960 -0.016 0.000 0.210 104 G C 0.446 175.300 174.900 -0.076 0.000 1.143 104 G CA 0.118 45.196 45.100 -0.036 0.000 0.819 104 G HN 0.417 nan 8.290 nan 0.000 0.534 105 I N 0.472 120.987 120.570 -0.092 0.000 2.619 105 I HA 0.432 4.592 4.170 -0.016 0.000 0.292 105 I C -1.438 174.656 176.117 -0.040 0.000 1.100 105 I CA -0.847 60.383 61.300 -0.117 0.000 1.043 105 I CB 3.155 40.993 38.000 -0.270 0.000 1.239 105 I HN -0.244 nan 8.210 nan 0.000 0.420 106 V N 6.781 126.695 119.914 -0.000 0.000 2.577 106 V HA 0.457 4.568 4.120 -0.016 0.000 0.303 106 V C -0.242 175.865 176.094 0.022 0.000 1.042 106 V CA -0.493 61.837 62.300 0.050 0.000 0.872 106 V CB 2.135 34.035 31.823 0.128 0.000 0.998 106 V HN 0.441 nan 8.190 nan 0.000 0.423 107 I N 4.381 124.957 120.570 0.010 0.000 2.304 107 I HA 0.674 4.834 4.170 -0.016 0.000 0.291 107 I C 0.443 176.553 176.117 -0.012 0.000 1.018 107 I CA -0.070 61.234 61.300 0.008 0.000 1.260 107 I CB 1.336 39.343 38.000 0.012 0.000 1.390 107 I HN 0.704 nan 8.210 nan 0.000 0.475 108 A N 5.449 128.261 122.820 -0.013 0.000 2.343 108 A HA 0.867 5.177 4.320 -0.016 0.000 0.316 108 A C -0.125 177.432 177.584 -0.045 0.000 1.104 108 A CA -0.541 51.474 52.037 -0.036 0.000 0.768 108 A CB 1.286 20.271 19.000 -0.025 0.000 1.213 108 A HN 0.757 nan 8.150 nan 0.000 0.456 109 A N 1.301 124.085 122.820 -0.060 0.000 2.287 109 A HA 0.512 4.822 4.320 -0.016 0.000 0.273 109 A C 0.791 178.327 177.584 -0.079 0.000 1.091 109 A CA 0.226 52.213 52.037 -0.083 0.000 0.817 109 A CB 0.213 19.170 19.000 -0.072 0.000 1.069 109 A HN 0.915 nan 8.150 nan 0.000 0.492 110 D N -0.533 119.802 120.400 -0.107 0.000 2.349 110 D HA 0.048 4.679 4.640 -0.016 0.000 0.215 110 D C 0.535 176.804 176.300 -0.051 0.000 1.016 110 D CA 0.658 54.613 54.000 -0.076 0.000 0.870 110 D CB -0.423 40.326 40.800 -0.085 0.000 0.917 110 D HN 0.585 nan 8.370 nan 0.000 0.524 111 I N -4.092 116.452 120.570 -0.044 0.000 3.239 111 I HA 0.716 4.876 4.170 -0.016 0.000 0.314 111 I C -0.807 175.302 176.117 -0.013 0.000 1.126 111 I CA -1.928 59.364 61.300 -0.014 0.000 0.973 111 I CB 1.993 40.003 38.000 0.017 0.000 1.252 111 I HN -0.195 nan 8.210 nan 0.000 0.463 112 A N 2.008 124.824 122.820 -0.007 0.000 2.491 112 A HA 0.450 4.760 4.320 -0.016 0.000 0.261 112 A C 0.724 178.307 177.584 -0.000 0.000 1.101 112 A CA 0.215 52.245 52.037 -0.012 0.000 0.772 112 A CB 0.088 19.082 19.000 -0.009 0.000 1.043 112 A HN 1.149 nan 8.150 nan 0.000 0.501 113 V N -0.137 119.771 119.914 -0.010 0.000 3.635 113 V HA 0.162 4.273 4.120 -0.016 0.000 0.266 113 V C 0.409 176.499 176.094 -0.006 0.000 1.316 113 V CA 0.439 62.740 62.300 0.001 0.000 1.060 113 V CB -1.686 30.139 31.823 0.003 0.000 0.820 113 V HN 0.925 nan 8.190 nan 0.000 0.447 114 N N 1.410 120.099 118.700 -0.019 0.000 2.688 114 N HA -0.192 4.539 4.740 -0.016 0.000 0.258 114 N C -0.068 175.438 175.510 -0.006 0.000 1.016 114 N CA 0.526 53.569 53.050 -0.013 0.000 0.747 114 N CB -0.941 37.547 38.487 0.001 0.000 0.895 114 N HN 0.605 nan 8.380 nan 0.000 0.543 115 R N 0.926 121.412 120.500 -0.024 0.000 2.265 115 R HA 0.108 4.438 4.340 -0.016 0.000 0.314 115 R C 0.941 177.231 176.300 -0.016 0.000 1.053 115 R CA -0.284 55.806 56.100 -0.016 0.000 0.931 115 R CB 0.733 31.017 30.300 -0.028 0.000 1.024 115 R HN 0.433 nan 8.270 nan 0.000 0.457 116 E N 1.593 121.810 120.200 0.029 0.000 2.046 116 E HA -0.152 4.188 4.350 -0.016 0.000 0.190 116 E C 0.206 176.781 176.600 -0.041 0.000 0.982 116 E CA 0.951 57.403 56.400 0.086 0.000 0.800 116 E CB 0.123 29.938 29.700 0.192 0.000 0.756 116 E HN 0.162 nan 8.360 nan 0.000 0.449 117 L N 1.445 122.652 121.223 -0.026 0.000 2.262 117 L HA 0.234 4.565 4.340 -0.016 0.000 0.288 117 L C 0.041 176.850 176.870 -0.102 0.000 1.035 117 L CA 0.132 54.910 54.840 -0.103 0.000 0.820 117 L CB 0.884 42.955 42.059 0.020 0.000 1.204 117 L HN 0.094 nan 8.230 nan 0.000 0.424 118 I N 2.791 123.287 120.570 -0.123 0.000 4.102 118 I HA 0.360 4.520 4.170 -0.016 0.000 0.325 118 I C -0.641 175.481 176.117 0.009 0.000 1.471 118 I CA -0.643 60.617 61.300 -0.067 0.000 1.133 118 I CB -0.100 37.842 38.000 -0.096 0.000 1.184 118 I HN 0.521 nan 8.210 nan 0.000 0.451 119 Y N -0.097 120.050 120.300 -0.255 0.000 2.605 119 Y HA 0.810 5.354 4.550 -0.010 0.000 0.343 119 Y C -1.095 174.634 175.900 -0.285 0.000 1.036 119 Y CA -1.587 56.339 58.100 -0.290 0.000 1.065 119 Y CB 1.380 39.554 38.460 -0.476 0.000 1.288 119 Y HN -0.109 nan 8.280 nan 0.000 0.481 120 I N 3.214 123.493 120.570 -0.485 0.000 2.330 120 I HA 0.176 4.336 4.170 -0.016 0.000 0.286 120 I C -0.407 175.372 176.117 -0.563 0.000 1.025 120 I CA -0.539 60.471 61.300 -0.484 0.000 1.197 120 I CB 1.377 39.204 38.000 -0.288 0.000 1.358 120 I HN 0.640 nan 8.210 nan 0.000 0.467 121 Q N 7.150 126.496 119.800 -0.757 0.000 2.324 121 Q HA 0.124 4.454 4.340 -0.016 0.000 0.257 121 Q C -1.150 174.787 176.000 -0.105 0.000 1.080 121 Q CA 0.008 55.539 55.803 -0.454 0.000 0.907 121 Q CB 0.553 29.036 28.738 -0.425 0.000 1.274 121 Q HN 0.728 nan 8.270 nan 0.000 0.434 122 D N 2.026 122.464 120.400 0.063 0.000 2.664 122 D HA 0.030 4.661 4.640 -0.016 0.000 0.292 122 D C 0.167 176.568 176.300 0.169 0.000 1.214 122 D CA -0.418 53.654 54.000 0.120 0.000 0.932 122 D CB 0.113 41.011 40.800 0.163 0.000 1.420 122 D HN 0.499 nan 8.370 nan 0.000 0.471 123 D N 0.165 120.645 120.400 0.132 0.000 2.178 123 D HA -0.157 4.473 4.640 -0.016 0.000 0.201 123 D C 1.824 178.203 176.300 0.131 0.000 0.980 123 D CA 1.011 55.082 54.000 0.119 0.000 0.842 123 D CB -0.351 40.498 40.800 0.081 0.000 0.948 123 D HN 0.528 nan 8.370 nan 0.000 0.472 124 I N -0.600 120.064 120.570 0.157 0.000 2.226 124 I HA -0.251 3.909 4.170 -0.016 0.000 0.245 124 I C 2.479 178.683 176.117 0.144 0.000 1.100 124 I CA 0.981 62.370 61.300 0.148 0.000 1.374 124 I CB -0.475 37.642 38.000 0.196 0.000 1.057 124 I HN -0.072 nan 8.210 nan 0.000 0.413 125 Y N 2.539 122.892 120.300 0.088 0.000 2.097 125 Y HA -0.312 4.231 4.550 -0.012 0.000 0.282 125 Y C 2.469 178.412 175.900 0.071 0.000 1.152 125 Y CA 1.919 60.068 58.100 0.082 0.000 1.136 125 Y CB -0.295 38.246 38.460 0.135 0.000 0.975 125 Y HN 0.193 nan 8.280 nan 0.000 0.498 126 N N 0.163 119.005 118.700 0.237 0.000 2.223 126 N HA -0.139 4.591 4.740 -0.016 0.000 0.185 126 N C 1.728 177.249 175.510 0.019 0.000 1.016 126 N CA 1.545 54.681 53.050 0.144 0.000 0.863 126 N CB -0.314 38.270 38.487 0.162 0.000 0.983 126 N HN 0.475 nan 8.380 nan 0.000 0.429 127 R N -0.049 120.461 120.500 0.015 0.000 2.210 127 R HA 0.106 4.436 4.340 -0.016 0.000 0.203 127 R C 1.915 178.184 176.300 -0.051 0.000 1.010 127 R CA 0.968 57.063 56.100 -0.008 0.000 1.008 127 R CB 0.091 30.400 30.300 0.016 0.000 0.923 127 R HN 0.286 nan 8.270 nan 0.000 0.469 128 S N -0.438 115.207 115.700 -0.091 0.000 2.497 128 S HA 0.016 4.477 4.470 -0.016 0.000 0.218 128 S C 1.884 176.364 174.600 -0.200 0.000 1.023 128 S CA -0.063 58.066 58.200 -0.119 0.000 0.913 128 S CB 0.228 63.379 63.200 -0.082 0.000 0.800 128 S HN 0.060 nan 8.310 nan 0.000 0.505 129 V N 1.485 121.198 119.914 -0.336 0.000 2.626 129 V HA 0.205 4.316 4.120 -0.016 0.000 0.252 129 V C 0.835 176.792 176.094 -0.228 0.000 1.067 129 V CA 1.237 63.290 62.300 -0.412 0.000 1.081 129 V CB -0.425 30.915 31.823 -0.807 0.000 0.686 129 V HN 0.477 nan 8.190 nan 0.000 0.468 130 L N 0.000 121.124 121.223 -0.166 0.000 2.949 130 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 130 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 130 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502