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 1u1b_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.937 122.151 120.200 0.023 0.000 2.316 2 E HA 0.171 4.509 4.350 -0.021 0.000 0.254 2 E C -0.769 175.852 176.600 0.035 0.000 0.902 2 E CA -0.564 55.853 56.400 0.029 0.000 0.801 2 E CB 1.612 31.328 29.700 0.027 0.000 1.270 2 E HN 0.661 nan 8.360 nan 0.000 0.414 3 T N 0.522 115.099 114.554 0.039 0.000 2.701 3 T HA 0.250 4.588 4.350 -0.021 0.000 0.303 3 T C 1.346 176.081 174.700 0.057 0.000 1.030 3 T CA 0.166 62.291 62.100 0.042 0.000 1.010 3 T CB 1.281 70.173 68.868 0.040 0.000 1.007 3 T HN 0.423 nan 8.240 nan 0.000 0.532 4 A N 0.836 123.691 122.820 0.058 0.000 1.873 4 A HA 0.247 4.554 4.320 -0.021 0.000 0.215 4 A C 2.720 180.370 177.584 0.109 0.000 1.186 4 A CA 1.727 53.811 52.037 0.078 0.000 0.616 4 A CB -1.591 17.444 19.000 0.058 0.000 0.823 4 A HN 1.244 nan 8.150 nan 0.000 0.442 5 A N -0.065 122.803 122.820 0.079 0.000 1.902 5 A HA 0.142 4.450 4.320 -0.021 0.000 0.217 5 A C 2.510 180.184 177.584 0.149 0.000 1.181 5 A CA 2.182 54.273 52.037 0.091 0.000 0.623 5 A CB -1.055 17.970 19.000 0.041 0.000 0.818 5 A HN 1.071 nan 8.150 nan 0.000 0.443 6 A N -0.193 122.690 122.820 0.106 0.000 1.902 6 A HA -0.186 4.121 4.320 -0.021 0.000 0.217 6 A C 2.129 179.775 177.584 0.104 0.000 1.181 6 A CA 2.091 54.185 52.037 0.096 0.000 0.623 6 A CB -0.451 18.587 19.000 0.062 0.000 0.818 6 A HN 0.578 nan 8.150 nan 0.000 0.443 7 K N -1.541 118.924 120.400 0.108 0.000 2.148 7 K HA -0.128 4.179 4.320 -0.021 0.000 0.204 7 K C 1.734 178.404 176.600 0.116 0.000 1.050 7 K CA 1.442 57.781 56.287 0.088 0.000 0.942 7 K CB -0.326 32.224 32.500 0.083 0.000 0.724 7 K HN 0.411 nan 8.250 nan 0.000 0.446 8 F N 2.093 122.091 119.950 0.080 0.000 2.134 8 F HA -0.132 4.383 4.527 -0.020 0.000 0.299 8 F C 1.712 177.585 175.800 0.121 0.000 1.097 8 F CA 1.647 59.737 58.000 0.149 0.000 1.264 8 F CB 0.050 39.126 39.000 0.126 0.000 1.001 8 F HN 0.118 nan 8.300 nan 0.000 0.479 9 E N -0.040 120.284 120.200 0.207 0.000 2.077 9 E HA -0.254 4.083 4.350 -0.021 0.000 0.193 9 E C 2.303 178.896 176.600 -0.012 0.000 0.989 9 E CA 1.159 57.622 56.400 0.104 0.000 0.800 9 E CB -0.273 29.515 29.700 0.147 0.000 0.746 9 E HN 0.408 nan 8.360 nan 0.000 0.452 10 R N 1.003 121.493 120.500 -0.016 0.000 2.075 10 R HA -0.156 4.172 4.340 -0.021 0.000 0.232 10 R C 2.075 178.314 176.300 -0.101 0.000 1.126 10 R CA 1.530 57.610 56.100 -0.034 0.000 0.963 10 R CB 0.088 30.374 30.300 -0.023 0.000 0.858 10 R HN 0.189 nan 8.270 nan 0.000 0.435 11 Q N -1.484 118.143 119.800 -0.288 0.000 2.269 11 Q HA -0.056 4.272 4.340 -0.021 0.000 0.201 11 Q C 0.905 176.225 176.000 -1.133 0.000 0.946 11 Q CA 0.801 56.210 55.803 -0.656 0.000 0.877 11 Q CB 0.456 28.695 28.738 -0.831 0.000 0.963 11 Q HN 0.594 nan 8.270 nan 0.000 0.472 12 H N -1.921 116.806 119.070 -0.571 0.000 3.440 12 H HA 0.254 4.798 4.556 -0.020 0.000 0.259 12 H C 0.076 175.239 175.328 -0.275 0.000 1.120 12 H CA -0.065 55.569 56.048 -0.691 0.000 1.191 12 H CB 0.947 30.078 29.762 -1.051 0.000 1.537 12 H HN 0.095 nan 8.280 nan 0.000 0.547 13 M N 1.640 121.216 119.600 -0.041 0.000 2.157 13 M HA 0.199 4.667 4.480 -0.021 0.000 0.354 13 M C -0.533 175.830 176.300 0.105 0.000 1.170 13 M CA -0.154 55.184 55.300 0.063 0.000 1.060 13 M CB 1.282 33.930 32.600 0.081 0.000 1.615 13 M HN 0.011 nan 8.290 nan 0.000 0.460 14 D N 1.350 121.791 120.400 0.068 0.000 2.517 14 D HA 0.213 4.841 4.640 -0.021 0.000 0.263 14 D C 0.419 176.783 176.300 0.105 0.000 1.233 14 D CA -0.100 53.934 54.000 0.056 0.000 0.849 14 D CB 0.766 41.585 40.800 0.032 0.000 1.261 14 D HN 0.516 nan 8.370 nan 0.000 0.516 15 S N -0.124 115.627 115.700 0.085 0.000 2.603 15 S HA -0.073 4.385 4.470 -0.021 0.000 0.220 15 S C 1.880 176.526 174.600 0.076 0.000 0.967 15 S CA 0.471 58.724 58.200 0.089 0.000 0.920 15 S CB -0.057 63.185 63.200 0.069 0.000 0.773 15 S HN 0.314 nan 8.310 nan 0.000 0.529 16 S N 0.804 116.545 115.700 0.069 0.000 2.402 16 S HA -0.011 4.447 4.470 -0.021 0.000 0.229 16 S C 0.881 175.503 174.600 0.037 0.000 1.021 16 S CA 0.967 59.193 58.200 0.044 0.000 0.974 16 S CB -0.565 62.655 63.200 0.032 0.000 0.800 16 S HN 0.526 nan 8.310 nan 0.000 0.484 17 T N 0.316 114.906 114.554 0.061 0.000 2.930 17 T HA 0.559 4.897 4.350 -0.021 0.000 0.290 17 T C 0.531 175.217 174.700 -0.022 0.000 1.052 17 T CA -0.140 61.949 62.100 -0.018 0.000 1.017 17 T CB 1.886 70.689 68.868 -0.108 0.000 1.137 17 T HN 0.275 nan 8.240 nan 0.000 0.511 18 S N 0.913 116.539 115.700 -0.123 0.000 2.539 18 S HA 0.690 5.148 4.470 -0.021 0.000 0.221 18 S C 0.370 174.812 174.600 -0.263 0.000 0.987 18 S CA 0.068 58.213 58.200 -0.092 0.000 0.929 18 S CB 0.032 63.200 63.200 -0.052 0.000 0.832 18 S HN 1.192 nan 8.310 nan 0.000 0.492 19 A N 0.390 122.842 122.820 -0.615 0.000 2.522 19 A HA 0.747 5.054 4.320 -0.021 0.000 0.291 19 A C -0.863 176.177 177.584 -0.907 0.000 1.039 19 A CA -0.479 51.102 52.037 -0.761 0.000 0.643 19 A CB -0.177 18.620 19.000 -0.338 0.000 1.310 19 A HN 1.030 nan 8.150 nan 0.000 0.436 20 A N 1.506 123.858 122.820 -0.780 0.000 2.541 20 A HA 0.500 4.808 4.320 -0.021 0.000 0.293 20 A C 1.333 178.690 177.584 -0.379 0.000 1.307 20 A CA 0.585 52.150 52.037 -0.785 0.000 0.978 20 A CB -1.165 17.550 19.000 -0.476 0.000 1.111 20 A HN 2.116 nan 8.150 nan 0.000 0.535 21 S N 2.888 118.407 115.700 -0.302 0.000 2.499 21 S HA -0.087 4.370 4.470 -0.021 0.000 0.206 21 S C 1.391 175.970 174.600 -0.035 0.000 1.165 21 S CA 0.974 59.104 58.200 -0.117 0.000 1.503 21 S CB -0.973 62.195 63.200 -0.054 0.000 1.004 21 S HN 1.328 nan 8.310 nan 0.000 0.385 22 S N 0.792 116.511 115.700 0.033 0.000 2.558 22 S HA 0.096 4.553 4.470 -0.021 0.000 0.291 22 S C 0.895 175.537 174.600 0.070 0.000 1.306 22 S CA -0.043 58.185 58.200 0.047 0.000 1.056 22 S CB 0.061 63.295 63.200 0.057 0.000 0.836 22 S HN 0.502 nan 8.310 nan 0.000 0.504 23 S N 3.536 119.264 115.700 0.047 0.000 2.595 23 S HA -0.003 4.454 4.470 -0.021 0.000 0.235 23 S C 1.179 175.825 174.600 0.078 0.000 0.974 23 S CA 0.477 58.709 58.200 0.054 0.000 0.942 23 S CB -0.619 62.601 63.200 0.033 0.000 0.766 23 S HN 0.846 nan 8.310 nan 0.000 0.536 24 N N -0.237 118.511 118.700 0.080 0.000 2.204 24 N HA 0.110 4.838 4.740 -0.021 0.000 0.219 24 N C 0.987 176.539 175.510 0.071 0.000 1.151 24 N CA -0.175 52.915 53.050 0.067 0.000 0.867 24 N CB 0.070 38.578 38.487 0.036 0.000 1.043 24 N HN 0.318 nan 8.380 nan 0.000 0.516 25 Y N 0.912 121.203 120.300 -0.014 0.000 2.069 25 Y HA -0.410 4.128 4.550 -0.021 0.000 0.278 25 Y C 2.243 178.117 175.900 -0.043 0.000 1.175 25 Y CA 1.884 59.959 58.100 -0.041 0.000 1.134 25 Y CB -0.612 37.823 38.460 -0.042 0.000 0.965 25 Y HN 0.189 nan 8.280 nan 0.000 0.498 26 c N 0.670 119.257 118.600 -0.023 0.000 2.432 26 c HA -0.197 4.361 4.570 -0.021 0.000 0.277 26 c C 2.626 176.659 174.090 -0.095 0.000 1.249 26 c CA 1.439 57.712 56.329 -0.092 0.000 1.725 26 c CB -1.439 41.132 42.510 0.102 0.000 2.028 26 c HN 0.644 nan 8.230 nan 0.000 0.477 27 N N 0.342 119.064 118.700 0.036 0.000 2.272 27 N HA -0.141 4.587 4.740 -0.021 0.000 0.185 27 N C 1.815 177.325 175.510 -0.000 0.000 1.014 27 N CA 1.359 54.470 53.050 0.102 0.000 0.870 27 N CB -0.287 38.256 38.487 0.093 0.000 0.975 27 N HN 0.688 nan 8.380 nan 0.000 0.433 28 Q N -0.827 118.910 119.800 -0.105 0.000 2.134 28 Q HA 0.121 4.448 4.340 -0.021 0.000 0.195 28 Q C 1.917 177.782 176.000 -0.225 0.000 0.958 28 Q CA 0.602 56.320 55.803 -0.143 0.000 0.840 28 Q CB 0.062 28.709 28.738 -0.152 0.000 0.918 28 Q HN 0.244 nan 8.270 nan 0.000 0.467 29 M N 0.021 119.373 119.600 -0.414 0.000 2.229 29 M HA -0.068 4.399 4.480 -0.021 0.000 0.264 29 M C 1.960 178.113 176.300 -0.246 0.000 1.063 29 M CA 1.214 56.207 55.300 -0.512 0.000 1.114 29 M CB -0.492 31.442 32.600 -1.111 0.000 1.387 29 M HN 0.292 nan 8.290 nan 0.000 0.420 30 M N -0.472 119.016 119.600 -0.186 0.000 2.296 30 M HA -0.153 4.314 4.480 -0.021 0.000 0.265 30 M C 2.002 178.266 176.300 -0.059 0.000 1.064 30 M CA 1.316 56.526 55.300 -0.149 0.000 1.109 30 M CB -1.071 31.266 32.600 -0.437 0.000 1.396 30 M HN 0.268 nan 8.290 nan 0.000 0.430 31 K N 0.350 120.719 120.400 -0.051 0.000 2.005 31 K HA -0.091 4.216 4.320 -0.021 0.000 0.206 31 K C 2.120 178.695 176.600 -0.042 0.000 1.044 31 K CA 1.670 57.944 56.287 -0.021 0.000 0.942 31 K CB 0.039 32.526 32.500 -0.022 0.000 0.727 31 K HN 0.323 nan 8.250 nan 0.000 0.439 32 S N 0.716 116.369 115.700 -0.078 0.000 2.419 32 S HA -0.083 4.374 4.470 -0.021 0.000 0.235 32 S C 1.603 176.167 174.600 -0.059 0.000 1.019 32 S CA 0.729 58.883 58.200 -0.076 0.000 0.982 32 S CB -0.223 62.910 63.200 -0.111 0.000 0.789 32 S HN 0.214 nan 8.310 nan 0.000 0.490 33 R N 1.860 122.327 120.500 -0.054 0.000 2.335 33 R HA 0.258 4.585 4.340 -0.021 0.000 0.223 33 R C 0.023 176.311 176.300 -0.020 0.000 0.940 33 R CA 0.089 56.175 56.100 -0.023 0.000 1.086 33 R CB -1.677 28.647 30.300 0.039 0.000 1.073 33 R HN 0.692 nan 8.270 nan 0.000 0.504 34 N N 0.608 119.300 118.700 -0.014 0.000 2.735 34 N HA -0.184 4.543 4.740 -0.021 0.000 0.248 34 N C -0.161 175.352 175.510 0.004 0.000 1.083 34 N CA 0.085 53.135 53.050 0.001 0.000 0.703 34 N CB -1.033 37.454 38.487 0.000 0.000 1.005 34 N HN 0.196 nan 8.380 nan 0.000 0.550 35 L N 0.053 121.276 121.223 0.000 0.000 2.685 35 L HA 0.135 4.462 4.340 -0.021 0.000 0.233 35 L C 1.252 178.163 176.870 0.069 0.000 1.173 35 L CA 0.629 55.467 54.840 -0.004 0.000 0.961 35 L CB 0.061 42.077 42.059 -0.072 0.000 1.217 35 L HN 0.325 nan 8.230 nan 0.000 0.478 36 T N -6.344 108.272 114.554 0.103 0.000 3.641 36 T HA 0.173 4.511 4.350 -0.021 0.000 0.313 36 T C 1.122 175.961 174.700 0.233 0.000 0.952 36 T CA -0.551 61.662 62.100 0.189 0.000 1.004 36 T CB 0.286 69.267 68.868 0.189 0.000 1.209 36 T HN -0.153 nan 8.240 nan 0.000 0.493 37 K N 2.513 123.016 120.400 0.172 0.000 1.980 37 K HA 0.014 4.322 4.320 -0.021 0.000 0.208 37 K C 1.351 178.126 176.600 0.291 0.000 1.043 37 K CA 2.200 58.592 56.287 0.176 0.000 0.938 37 K CB -0.272 32.283 32.500 0.091 0.000 0.724 37 K HN 0.681 nan 8.250 nan 0.000 0.438 38 D N -0.921 119.569 120.400 0.150 0.000 2.369 38 D HA 0.075 4.702 4.640 -0.021 0.000 0.211 38 D C 0.412 176.527 176.300 -0.307 0.000 1.077 38 D CA -0.191 53.815 54.000 0.009 0.000 0.842 38 D CB 0.529 41.319 40.800 -0.018 0.000 0.947 38 D HN -0.040 nan 8.370 nan 0.000 0.509 39 R N -1.217 119.164 120.500 -0.199 0.000 3.062 39 R HA 0.294 4.621 4.340 -0.021 0.000 0.279 39 R C -1.821 174.508 176.300 0.047 0.000 1.003 39 R CA -0.755 55.152 56.100 -0.322 0.000 0.872 39 R CB 0.317 30.481 30.300 -0.228 0.000 1.280 39 R HN 0.131 nan 8.270 nan 0.000 0.516 40 c N 1.858 120.515 118.600 0.095 0.000 2.463 40 c HA 0.408 4.965 4.570 -0.021 0.000 0.380 40 c C 0.113 174.287 174.090 0.140 0.000 1.264 40 c CA -0.381 56.057 56.329 0.181 0.000 2.161 40 c CB 0.675 43.277 42.510 0.154 0.000 2.515 40 c HN 0.607 nan 8.230 nan 0.000 0.565 41 K N 3.175 123.696 120.400 0.201 0.000 2.253 41 K HA 0.248 4.555 4.320 -0.021 0.000 0.277 41 K C -1.830 174.904 176.600 0.224 0.000 1.053 41 K CA -1.228 55.138 56.287 0.133 0.000 0.892 41 K CB 1.036 33.558 32.500 0.037 0.000 1.102 41 K HN 0.319 nan 8.250 nan 0.000 0.469 42 P HA -0.202 nan 4.420 nan 0.000 0.215 42 P C -0.484 176.924 177.300 0.181 0.000 1.163 42 P CA 0.817 64.010 63.100 0.155 0.000 0.894 42 P CB 0.254 32.004 31.700 0.084 0.000 0.791 43 V N -1.275 118.698 119.914 0.097 0.000 2.760 43 V HA 0.489 4.596 4.120 -0.021 0.000 0.309 43 V C -0.737 175.325 176.094 -0.054 0.000 1.077 43 V CA -0.597 61.728 62.300 0.043 0.000 0.910 43 V CB 1.987 33.838 31.823 0.046 0.000 1.008 43 V HN -0.052 nan 8.190 nan 0.000 0.424 44 N N 1.249 119.854 118.700 -0.159 0.000 2.369 44 N HA 0.611 5.339 4.740 -0.021 0.000 0.287 44 N C -1.128 174.125 175.510 -0.428 0.000 1.067 44 N CA -0.244 52.609 53.050 -0.329 0.000 0.888 44 N CB 2.356 40.550 38.487 -0.488 0.000 1.616 44 N HN 0.648 nan 8.380 nan 0.000 0.482 45 T N 2.469 116.679 114.554 -0.573 0.000 2.823 45 T HA 0.526 4.863 4.350 -0.021 0.000 0.279 45 T C -1.016 173.266 174.700 -0.696 0.000 0.998 45 T CA -0.137 61.585 62.100 -0.630 0.000 0.994 45 T CB 0.339 68.583 68.868 -1.040 0.000 0.960 45 T HN 0.238 nan 8.240 nan 0.000 0.448 46 F N 1.518 121.311 119.950 -0.262 0.000 2.480 46 F HA 0.581 5.095 4.527 -0.022 0.000 0.329 46 F C -0.103 175.460 175.800 -0.396 0.000 1.091 46 F CA -1.023 56.812 58.000 -0.275 0.000 0.972 46 F CB 1.633 40.553 39.000 -0.132 0.000 1.150 46 F HN 0.181 nan 8.300 nan 0.000 0.467 47 V N 3.366 123.186 119.914 -0.155 0.000 2.370 47 V HA 0.249 4.357 4.120 -0.021 0.000 0.283 47 V C -0.242 175.690 176.094 -0.271 0.000 1.023 47 V CA -0.846 61.357 62.300 -0.162 0.000 0.857 47 V CB 1.057 32.913 31.823 0.054 0.000 0.985 47 V HN 0.611 nan 8.190 nan 0.000 0.443 48 H N 4.353 123.467 119.070 0.072 0.000 2.588 48 H HA 0.512 5.055 4.556 -0.021 0.000 0.223 48 H C -0.247 175.103 175.328 0.037 0.000 1.804 48 H CA -0.170 55.897 56.048 0.033 0.000 1.269 48 H CB 0.277 30.025 29.762 -0.024 0.000 1.670 48 H HN 0.648 nan 8.280 nan 0.000 0.539 49 E N 0.580 120.843 120.200 0.104 0.000 2.446 49 E HA 0.198 4.536 4.350 -0.021 0.000 0.276 49 E C -0.130 176.518 176.600 0.080 0.000 0.969 49 E CA -0.769 55.683 56.400 0.088 0.000 0.800 49 E CB 1.866 31.615 29.700 0.082 0.000 1.341 49 E HN 0.368 nan 8.360 nan 0.000 0.460 50 S N 0.069 115.810 115.700 0.068 0.000 2.593 50 S HA 0.084 4.541 4.470 -0.021 0.000 0.269 50 S C 1.133 175.775 174.600 0.069 0.000 1.334 50 S CA -0.526 57.711 58.200 0.062 0.000 1.015 50 S CB 0.661 63.890 63.200 0.048 0.000 0.912 50 S HN 0.523 nan 8.310 nan 0.000 0.541 51 L N 2.452 123.717 121.223 0.070 0.000 2.083 51 L HA 0.060 4.387 4.340 -0.021 0.000 0.209 51 L C 2.591 179.494 176.870 0.054 0.000 1.083 51 L CA 2.327 57.214 54.840 0.078 0.000 0.752 51 L CB -1.594 40.510 42.059 0.075 0.000 0.899 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.859 121.985 122.820 0.041 0.000 1.908 52 A HA -0.235 4.073 4.320 -0.021 0.000 0.218 52 A C 2.015 179.614 177.584 0.024 0.000 1.181 52 A CA 1.964 54.017 52.037 0.027 0.000 0.627 52 A CB -0.807 18.209 19.000 0.026 0.000 0.818 52 A HN 0.511 nan 8.150 nan 0.000 0.445 53 D N -0.464 119.957 120.400 0.036 0.000 2.117 53 D HA -0.084 4.544 4.640 -0.021 0.000 0.198 53 D C 2.088 178.406 176.300 0.030 0.000 0.982 53 D CA 1.408 55.429 54.000 0.036 0.000 0.828 53 D CB -0.324 40.505 40.800 0.047 0.000 0.967 53 D HN 0.223 nan 8.370 nan 0.000 0.464 54 V N 0.742 120.685 119.914 0.048 0.000 2.307 54 V HA -0.214 3.894 4.120 -0.021 0.000 0.245 54 V C 2.424 178.502 176.094 -0.025 0.000 1.045 54 V CA 1.437 63.766 62.300 0.049 0.000 1.024 54 V CB -0.524 31.384 31.823 0.141 0.000 0.651 54 V HN 0.184 nan 8.190 nan 0.000 0.449 55 Q N -0.031 119.752 119.800 -0.029 0.000 2.181 55 Q HA -0.176 4.152 4.340 -0.021 0.000 0.205 55 Q C 2.312 178.251 176.000 -0.101 0.000 0.980 55 Q CA 1.648 57.400 55.803 -0.085 0.000 0.862 55 Q CB -0.398 28.312 28.738 -0.048 0.000 0.905 55 Q HN 0.680 nan 8.270 nan 0.000 0.429 56 A N 0.222 123.006 122.820 -0.060 0.000 2.121 56 A HA -0.085 4.222 4.320 -0.021 0.000 0.218 56 A C 2.178 179.699 177.584 -0.105 0.000 1.154 56 A CA 0.771 52.772 52.037 -0.059 0.000 0.679 56 A CB -0.312 18.680 19.000 -0.014 0.000 0.795 56 A HN 0.205 nan 8.150 nan 0.000 0.458 57 V N -0.980 118.861 119.914 -0.122 0.000 2.594 57 V HA -0.291 3.816 4.120 -0.021 0.000 0.253 57 V C 2.290 178.246 176.094 -0.231 0.000 1.069 57 V CA 1.804 64.012 62.300 -0.153 0.000 1.082 57 V CB -1.078 30.676 31.823 -0.115 0.000 0.680 57 V HN 0.708 nan 8.190 nan 0.000 0.469 58 c N 0.816 119.215 118.600 -0.334 0.000 2.466 58 c HA -0.021 4.537 4.570 -0.021 0.000 0.283 58 c C 2.360 176.039 174.090 -0.685 0.000 1.472 58 c CA 1.072 56.999 56.329 -0.670 0.000 1.765 58 c CB -1.651 40.521 42.510 -0.564 0.000 1.724 58 c HN 0.725 nan 8.230 nan 0.000 0.560 59 S N -1.653 113.852 115.700 -0.325 0.000 2.664 59 S HA 0.263 4.720 4.470 -0.021 0.000 0.245 59 S C 0.193 174.748 174.600 -0.075 0.000 1.019 59 S CA -0.419 57.681 58.200 -0.166 0.000 0.996 59 S CB 0.058 63.217 63.200 -0.068 0.000 0.878 59 S HN 0.692 nan 8.310 nan 0.000 0.493 60 Q N 1.294 121.013 119.800 -0.135 0.000 3.058 60 Q HA 0.412 4.739 4.340 -0.021 0.000 0.200 60 Q C -0.471 175.476 176.000 -0.089 0.000 1.157 60 Q CA -0.904 54.697 55.803 -0.337 0.000 0.438 60 Q CB 0.342 28.574 28.738 -0.844 0.000 5.373 60 Q HN 0.278 nan 8.270 nan 0.000 0.311 61 K N 2.379 122.610 120.400 -0.283 0.000 2.378 61 K HA 0.025 4.332 4.320 -0.021 0.000 0.288 61 K C -0.612 175.970 176.600 -0.029 0.000 1.057 61 K CA 0.125 56.411 56.287 -0.002 0.000 0.971 61 K CB 0.031 32.545 32.500 0.025 0.000 0.975 61 K HN 0.401 nan 8.250 nan 0.000 0.475 62 N N 3.984 122.645 118.700 -0.065 0.000 2.442 62 N HA 0.092 4.819 4.740 -0.021 0.000 0.265 62 N C -0.689 174.653 175.510 -0.281 0.000 1.138 62 N CA -0.505 52.298 53.050 -0.412 0.000 0.956 62 N CB 0.670 39.007 38.487 -0.249 0.000 1.067 62 N HN 0.323 nan 8.380 nan 0.000 0.474 63 V N 0.531 120.242 119.914 -0.339 0.000 3.102 63 V HA 0.814 4.922 4.120 -0.021 0.000 0.312 63 V C -0.124 175.853 176.094 -0.195 0.000 1.135 63 V CA -1.249 60.931 62.300 -0.201 0.000 1.022 63 V CB 1.086 32.818 31.823 -0.152 0.000 1.056 63 V HN 0.659 nan 8.190 nan 0.000 0.436 64 A N 0.895 123.640 122.820 -0.125 0.000 2.401 64 A HA 0.597 4.905 4.320 -0.021 0.000 0.259 64 A C 0.458 177.992 177.584 -0.084 0.000 1.103 64 A CA -0.182 51.796 52.037 -0.098 0.000 0.789 64 A CB -0.069 18.891 19.000 -0.067 0.000 1.035 64 A HN 1.160 nan 8.150 nan 0.000 0.491 65 c N 1.374 119.933 118.600 -0.068 0.000 2.639 65 c HA 0.172 4.730 4.570 -0.021 0.000 0.360 65 c C 2.106 176.185 174.090 -0.020 0.000 1.351 65 c CA -0.444 55.863 56.329 -0.037 0.000 2.408 65 c CB 0.082 42.586 42.510 -0.010 0.000 2.517 65 c HN 1.037 nan 8.230 nan 0.000 0.696 66 K N 1.407 121.810 120.400 0.006 0.000 2.147 66 K HA -0.141 4.167 4.320 -0.021 0.000 0.205 66 K C 1.458 178.060 176.600 0.003 0.000 1.049 66 K CA 1.716 58.009 56.287 0.010 0.000 0.936 66 K CB -0.176 32.345 32.500 0.035 0.000 0.722 66 K HN 0.744 nan 8.250 nan 0.000 0.446 67 N N -0.405 118.293 118.700 -0.003 0.000 2.383 67 N HA -0.007 4.720 4.740 -0.021 0.000 0.192 67 N C 0.975 176.472 175.510 -0.022 0.000 1.141 67 N CA 1.025 54.065 53.050 -0.017 0.000 0.851 67 N CB 0.644 39.109 38.487 -0.037 0.000 0.976 67 N HN 0.267 nan 8.380 nan 0.000 0.465 68 G N -0.552 108.235 108.800 -0.022 0.000 2.258 68 G HA2 -0.302 3.645 3.960 -0.021 0.000 0.233 68 G HA3 -0.302 3.645 3.960 -0.021 0.000 0.233 68 G C -0.075 174.807 174.900 -0.030 0.000 1.006 68 G CA 0.095 45.180 45.100 -0.025 0.000 0.620 68 G HN 0.490 nan 8.290 nan 0.000 0.511 69 Q N 0.601 120.381 119.800 -0.032 0.000 2.479 69 Q HA 0.411 4.738 4.340 -0.021 0.000 0.267 69 Q C 1.341 177.317 176.000 -0.042 0.000 1.071 69 Q CA 1.103 56.886 55.803 -0.032 0.000 0.935 69 Q CB 0.424 29.141 28.738 -0.035 0.000 1.295 69 Q HN 0.544 nan 8.270 nan 0.000 0.476 70 T N -2.099 112.431 114.554 -0.040 0.000 3.248 70 T HA 0.100 4.438 4.350 -0.021 0.000 0.271 70 T C 0.171 174.818 174.700 -0.088 0.000 1.005 70 T CA -0.549 61.511 62.100 -0.068 0.000 0.902 70 T CB -0.162 68.674 68.868 -0.054 0.000 1.102 70 T HN 0.603 nan 8.240 nan 0.000 0.548 71 N N 0.357 119.025 118.700 -0.053 0.000 2.380 71 N HA 0.182 4.910 4.740 -0.021 0.000 0.255 71 N C -0.508 174.961 175.510 -0.069 0.000 1.158 71 N CA -0.456 52.596 53.050 0.004 0.000 0.878 71 N CB -0.652 37.909 38.487 0.124 0.000 1.138 71 N HN 0.272 nan 8.380 nan 0.000 0.509 72 c N 0.690 119.139 118.600 -0.250 0.000 2.370 72 c HA 0.568 5.125 4.570 -0.021 0.000 0.354 72 c C -0.676 173.079 174.090 -0.559 0.000 1.218 72 c CA -0.308 55.880 56.329 -0.235 0.000 2.154 72 c CB -0.362 42.054 42.510 -0.156 0.000 2.391 72 c HN 0.425 nan 8.230 nan 0.000 0.540 73 Y N 0.951 121.169 120.300 -0.137 0.000 2.442 73 Y HA 0.464 4.999 4.550 -0.025 0.000 0.344 73 Y C 0.010 175.802 175.900 -0.180 0.000 0.976 73 Y CA -0.441 57.571 58.100 -0.147 0.000 1.040 73 Y CB 1.119 39.487 38.460 -0.153 0.000 1.228 73 Y HN 0.595 nan 8.280 nan 0.000 0.451 74 Q N 2.281 122.037 119.800 -0.073 0.000 2.271 74 Q HA 0.473 4.800 4.340 -0.021 0.000 0.258 74 Q C -0.582 175.344 176.000 -0.124 0.000 0.936 74 Q CA -0.822 54.924 55.803 -0.096 0.000 0.909 74 Q CB 1.214 29.892 28.738 -0.100 0.000 1.253 74 Q HN 0.816 nan 8.270 nan 0.000 0.440 75 S N 3.258 118.927 115.700 -0.051 0.000 2.549 75 S HA 0.061 4.518 4.470 -0.021 0.000 0.283 75 S C 0.379 175.047 174.600 0.114 0.000 1.320 75 S CA -0.379 57.804 58.200 -0.028 0.000 1.058 75 S CB 0.356 63.587 63.200 0.052 0.000 0.882 75 S HN 0.648 nan 8.310 nan 0.000 0.498 76 Y N 2.290 122.665 120.300 0.126 0.000 2.200 76 Y HA 0.054 4.609 4.550 0.009 0.000 0.290 76 Y C 1.757 177.789 175.900 0.220 0.000 1.137 76 Y CA 0.289 58.465 58.100 0.127 0.000 1.163 76 Y CB -0.862 37.644 38.460 0.076 0.000 0.988 76 Y HN 0.582 nan 8.280 nan 0.000 0.518 77 S N -0.236 115.649 115.700 0.308 0.000 2.652 77 S HA 0.332 4.789 4.470 -0.021 0.000 0.270 77 S C 0.411 175.026 174.600 0.026 0.000 1.243 77 S CA -0.534 57.766 58.200 0.165 0.000 0.999 77 S CB 1.117 64.382 63.200 0.108 0.000 0.973 77 S HN 0.343 nan 8.310 nan 0.000 0.544 78 T N -0.206 114.261 114.554 -0.145 0.000 2.922 78 T HA 0.698 5.036 4.350 -0.021 0.000 0.285 78 T C -0.383 174.264 174.700 -0.089 0.000 1.005 78 T CA -0.697 61.222 62.100 -0.301 0.000 1.061 78 T CB 0.234 68.897 68.868 -0.342 0.000 1.007 78 T HN 0.484 nan 8.240 nan 0.000 0.502 79 M N 1.997 121.569 119.600 -0.047 0.000 2.518 79 M HA 0.381 4.849 4.480 -0.021 0.000 0.300 79 M C 0.057 176.383 176.300 0.043 0.000 1.175 79 M CA -0.938 54.375 55.300 0.020 0.000 0.890 79 M CB 2.605 35.239 32.600 0.056 0.000 1.710 79 M HN 0.768 nan 8.290 nan 0.000 0.453 80 S N 3.675 119.416 115.700 0.068 0.000 2.488 80 S HA 0.542 5.000 4.470 -0.021 0.000 0.278 80 S C -0.562 174.139 174.600 0.168 0.000 1.259 80 S CA -0.546 57.715 58.200 0.102 0.000 1.061 80 S CB -0.326 62.936 63.200 0.102 0.000 0.910 80 S HN 0.569 nan 8.310 nan 0.000 0.491 81 I N 1.653 122.321 120.570 0.163 0.000 3.145 81 I HA 0.734 4.892 4.170 -0.021 0.000 0.313 81 I C -0.932 175.293 176.117 0.181 0.000 1.122 81 I CA -0.892 60.493 61.300 0.142 0.000 0.987 81 I CB 2.380 40.432 38.000 0.087 0.000 1.236 81 I HN 0.353 nan 8.210 nan 0.000 0.453 82 T N 1.383 116.029 114.554 0.153 0.000 2.949 82 T HA 0.339 4.677 4.350 -0.021 0.000 0.300 82 T C -1.271 173.510 174.700 0.135 0.000 0.988 82 T CA -0.412 61.806 62.100 0.197 0.000 0.993 82 T CB 1.081 70.167 68.868 0.364 0.000 0.984 82 T HN 0.500 nan 8.240 nan 0.000 0.442 83 D N 1.989 122.444 120.400 0.092 0.000 2.249 83 D HA 0.352 4.980 4.640 -0.021 0.000 0.246 83 D C -0.408 175.940 176.300 0.080 0.000 1.114 83 D CA -0.225 53.800 54.000 0.042 0.000 0.854 83 D CB 1.177 42.000 40.800 0.040 0.000 1.132 83 D HN 0.486 nan 8.370 nan 0.000 0.461 84 c N 3.317 121.939 118.600 0.036 0.000 2.281 84 c HA 0.456 5.014 4.570 -0.021 0.000 0.323 84 c C 0.464 174.613 174.090 0.098 0.000 1.270 84 c CA -0.819 55.544 56.329 0.056 0.000 1.559 84 c CB -0.375 42.086 42.510 -0.082 0.000 2.239 84 c HN 0.361 nan 8.230 nan 0.000 0.488 85 R N 1.754 122.369 120.500 0.191 0.000 2.343 85 R HA 0.393 4.721 4.340 -0.021 0.000 0.320 85 R C -0.022 176.443 176.300 0.275 0.000 0.956 85 R CA -0.249 55.971 56.100 0.201 0.000 0.836 85 R CB 0.934 31.304 30.300 0.116 0.000 1.151 85 R HN 0.796 nan 8.270 nan 0.000 0.450 86 E N 1.820 122.172 120.200 0.253 0.000 2.415 86 E HA 0.015 4.352 4.350 -0.021 0.000 0.262 86 E C -0.343 176.223 176.600 -0.056 0.000 1.038 86 E CA -0.018 56.356 56.400 -0.043 0.000 0.921 86 E CB 0.715 30.381 29.700 -0.057 0.000 0.950 86 E HN 0.634 nan 8.360 nan 0.000 0.438 87 T N 0.362 114.834 114.554 -0.137 0.000 2.923 87 T HA 0.438 4.776 4.350 -0.021 0.000 0.281 87 T C 1.111 175.772 174.700 -0.065 0.000 0.995 87 T CA -0.379 61.679 62.100 -0.070 0.000 0.985 87 T CB 1.560 70.390 68.868 -0.063 0.000 1.114 87 T HN 0.473 nan 8.240 nan 0.000 0.548 88 G N -0.075 108.703 108.800 -0.037 0.000 2.572 88 G HA2 -0.034 3.914 3.960 -0.021 0.000 0.216 88 G HA3 -0.034 3.914 3.960 -0.021 0.000 0.216 88 G C 1.504 176.384 174.900 -0.033 0.000 1.133 88 G CA 0.589 45.672 45.100 -0.028 0.000 0.791 88 G HN 0.884 nan 8.290 nan 0.000 0.538 89 S N -0.448 115.226 115.700 -0.042 0.000 2.528 89 S HA 0.189 4.646 4.470 -0.021 0.000 0.219 89 S C 1.285 175.851 174.600 -0.057 0.000 0.985 89 S CA 0.383 58.559 58.200 -0.041 0.000 0.914 89 S CB 0.027 63.205 63.200 -0.036 0.000 0.776 89 S HN 0.178 nan 8.310 nan 0.000 0.526 90 S N 2.330 117.978 115.700 -0.087 0.000 2.533 90 S HA 0.390 4.847 4.470 -0.021 0.000 0.282 90 S C -0.826 173.738 174.600 -0.060 0.000 1.304 90 S CA -0.478 57.653 58.200 -0.114 0.000 1.063 90 S CB -0.068 63.000 63.200 -0.220 0.000 0.881 90 S HN 0.520 nan 8.310 nan 0.000 0.493 91 K N 4.202 124.582 120.400 -0.034 0.000 2.761 91 K HA 0.218 4.526 4.320 -0.021 0.000 0.257 91 K C -1.062 175.569 176.600 0.052 0.000 1.053 91 K CA -0.658 55.639 56.287 0.017 0.000 1.035 91 K CB -0.270 32.234 32.500 0.007 0.000 1.267 91 K HN 0.498 nan 8.250 nan 0.000 0.505 92 Y N 3.833 124.113 120.300 -0.034 0.000 2.987 92 Y HA 0.002 4.539 4.550 -0.021 0.000 0.339 92 Y C -1.483 174.409 175.900 -0.014 0.000 1.272 92 Y CA -0.620 57.469 58.100 -0.018 0.000 1.562 92 Y CB 0.481 38.937 38.460 -0.008 0.000 1.253 92 Y HN 0.571 nan 8.280 nan 0.000 0.604 93 P HA 0.166 nan 4.420 nan 0.000 0.235 93 P C -1.181 175.941 177.300 -0.297 0.000 1.725 93 P CA 0.372 62.991 63.100 -0.802 0.000 0.894 93 P CB 0.053 31.259 31.700 -0.824 0.000 1.704 94 N N -0.150 118.463 118.700 -0.145 0.000 2.599 94 N HA 0.078 4.805 4.740 -0.021 0.000 0.309 94 N C -0.703 174.764 175.510 -0.073 0.000 1.743 94 N CA -0.257 52.740 53.050 -0.089 0.000 0.918 94 N CB 0.126 38.569 38.487 -0.072 0.000 1.339 94 N HN 0.132 nan 8.380 nan 0.000 0.493 95 c N 1.612 120.179 118.600 -0.056 0.000 2.592 95 c HA 0.433 4.990 4.570 -0.021 0.000 0.408 95 c C 1.357 175.301 174.090 -0.242 0.000 1.436 95 c CA -0.863 55.384 56.329 -0.138 0.000 1.595 95 c CB -1.568 40.947 42.510 0.009 0.000 2.487 95 c HN 0.457 nan 8.230 nan 0.000 0.610 96 A N 3.566 126.147 122.820 -0.398 0.000 2.325 96 A HA 0.884 5.191 4.320 -0.021 0.000 0.333 96 A C -1.071 176.168 177.584 -0.576 0.000 1.155 96 A CA -0.358 51.498 52.037 -0.301 0.000 0.814 96 A CB 0.690 19.594 19.000 -0.159 0.000 1.206 96 A HN 0.794 nan 8.150 nan 0.000 0.482 97 Y N -0.086 120.223 120.300 0.014 0.000 2.581 97 Y HA 0.573 5.111 4.550 -0.020 0.000 0.345 97 Y C 0.135 176.053 175.900 0.030 0.000 1.036 97 Y CA -0.672 57.443 58.100 0.023 0.000 1.042 97 Y CB 2.238 40.714 38.460 0.026 0.000 1.289 97 Y HN 0.710 nan 8.280 nan 0.000 0.471 98 K N 0.464 121.001 120.400 0.229 0.000 2.203 98 K HA 0.673 4.981 4.320 -0.021 0.000 0.251 98 K C -1.270 175.423 176.600 0.155 0.000 0.944 98 K CA -0.500 55.874 56.287 0.145 0.000 0.829 98 K CB 1.395 33.956 32.500 0.103 0.000 1.125 98 K HN 0.728 nan 8.250 nan 0.000 0.430 99 T N 2.137 116.768 114.554 0.128 0.000 2.792 99 T HA 0.371 4.708 4.350 -0.021 0.000 0.280 99 T C -1.108 173.652 174.700 0.100 0.000 0.990 99 T CA -0.501 61.682 62.100 0.139 0.000 0.960 99 T CB 1.551 70.515 68.868 0.159 0.000 0.939 99 T HN 0.533 nan 8.240 nan 0.000 0.439 100 T N 3.699 118.313 114.554 0.099 0.000 2.886 100 T HA 0.429 4.767 4.350 -0.021 0.000 0.292 100 T C -0.633 174.105 174.700 0.062 0.000 1.012 100 T CA -0.841 61.300 62.100 0.068 0.000 0.982 100 T CB 1.841 70.747 68.868 0.064 0.000 1.018 100 T HN 0.458 nan 8.240 nan 0.000 0.451 101 Q N 0.934 120.755 119.800 0.035 0.000 2.235 101 Q HA 0.810 5.137 4.340 -0.021 0.000 0.256 101 Q C -0.720 175.298 176.000 0.029 0.000 0.951 101 Q CA -0.921 54.895 55.803 0.021 0.000 0.890 101 Q CB 2.157 30.882 28.738 -0.021 0.000 1.279 101 Q HN 0.856 nan 8.270 nan 0.000 0.444 102 A N 2.321 125.164 122.820 0.039 0.000 2.601 102 A HA 0.550 4.857 4.320 -0.021 0.000 0.291 102 A C -1.651 175.955 177.584 0.036 0.000 1.075 102 A CA -0.877 51.182 52.037 0.036 0.000 0.671 102 A CB 1.497 20.525 19.000 0.047 0.000 1.277 102 A HN 0.705 nan 8.150 nan 0.000 0.417 103 N N 1.316 120.027 118.700 0.018 0.000 2.623 103 N HA 0.444 5.172 4.740 -0.021 0.000 0.256 103 N C -1.271 174.221 175.510 -0.031 0.000 1.045 103 N CA -0.148 52.901 53.050 -0.002 0.000 0.863 103 N CB 1.426 39.904 38.487 -0.015 0.000 1.182 103 N HN 0.610 nan 8.380 nan 0.000 0.523 104 K N 0.240 120.622 120.400 -0.031 0.000 2.495 104 K HA 0.396 4.704 4.320 -0.021 0.000 0.268 104 K C -0.729 175.818 176.600 -0.087 0.000 1.008 104 K CA -0.791 55.460 56.287 -0.060 0.000 0.882 104 K CB 2.046 34.571 32.500 0.042 0.000 1.443 104 K HN 0.343 nan 8.250 nan 0.000 0.447 105 H N 1.534 120.630 119.070 0.044 0.000 2.732 105 H HA 0.170 4.711 4.556 -0.024 0.000 0.351 105 H C 0.105 175.435 175.328 0.004 0.000 1.090 105 H CA 0.262 56.325 56.048 0.026 0.000 1.431 105 H CB 0.455 30.227 29.762 0.016 0.000 1.447 105 H HN 0.464 nan 8.280 nan 0.000 0.582 106 I N 0.247 120.866 120.570 0.081 0.000 2.607 106 I HA 0.532 4.689 4.170 -0.021 0.000 0.305 106 I C -0.510 175.504 176.117 -0.172 0.000 0.995 106 I CA -0.954 60.311 61.300 -0.057 0.000 1.148 106 I CB 1.686 39.686 38.000 -0.001 0.000 1.323 106 I HN 0.312 nan 8.210 nan 0.000 0.461 107 I N 5.886 126.224 120.570 -0.386 0.000 2.447 107 I HA 0.510 4.667 4.170 -0.021 0.000 0.287 107 I C -0.435 175.383 176.117 -0.499 0.000 1.023 107 I CA -0.881 60.218 61.300 -0.335 0.000 1.083 107 I CB 1.929 39.774 38.000 -0.258 0.000 1.245 107 I HN 0.569 nan 8.210 nan 0.000 0.434 108 V N 2.507 122.227 119.914 -0.323 0.000 3.001 108 V HA 0.954 5.062 4.120 -0.021 0.000 0.314 108 V C -0.191 175.808 176.094 -0.158 0.000 1.099 108 V CA -0.786 61.321 62.300 -0.321 0.000 0.989 108 V CB 1.782 33.409 31.823 -0.326 0.000 1.040 108 V HN 0.733 nan 8.190 nan 0.000 0.434 109 A N 1.136 123.891 122.820 -0.108 0.000 2.305 109 A HA 0.811 5.119 4.320 -0.021 0.000 0.322 109 A C -0.204 177.292 177.584 -0.146 0.000 1.187 109 A CA -0.362 51.667 52.037 -0.014 0.000 0.825 109 A CB 0.687 19.768 19.000 0.135 0.000 1.164 109 A HN 1.178 nan 8.150 nan 0.000 0.498 110 c N 1.149 119.633 118.600 -0.193 0.000 2.561 110 c HA 0.898 5.455 4.570 -0.021 0.000 0.319 110 c C 0.282 174.092 174.090 -0.467 0.000 1.198 110 c CA -0.398 55.613 56.329 -0.531 0.000 1.665 110 c CB 1.100 42.959 42.510 -1.084 0.000 2.258 110 c HN 1.037 nan 8.230 nan 0.000 0.493 111 E N -0.449 119.522 120.200 -0.381 0.000 2.425 111 E HA 0.575 4.912 4.350 -0.021 0.000 0.272 111 E C -0.457 176.157 176.600 0.023 0.000 1.061 111 E CA -0.248 56.119 56.400 -0.056 0.000 0.877 111 E CB 1.912 31.608 29.700 -0.006 0.000 1.590 111 E HN 1.333 nan 8.360 nan 0.000 0.462 112 G N 1.122 109.977 108.800 0.091 0.000 2.819 112 G HA2 -0.266 3.682 3.960 -0.021 0.000 0.682 112 G HA3 -0.266 3.682 3.960 -0.021 0.000 0.682 112 G C 0.206 175.178 174.900 0.119 0.000 1.481 112 G CA 0.222 45.368 45.100 0.077 0.000 0.904 112 G HN 0.605 nan 8.290 nan 0.000 0.563 113 N N 1.103 119.846 118.700 0.072 0.000 2.003 113 N HA -0.034 4.693 4.740 -0.021 0.000 0.195 113 N C -1.283 174.274 175.510 0.079 0.000 1.083 113 N CA 1.816 54.902 53.050 0.059 0.000 0.875 113 N CB -1.304 37.202 38.487 0.031 0.000 1.067 113 N HN 0.558 nan 8.380 nan 0.000 0.428 114 P HA -0.081 nan 4.420 nan 0.000 0.256 114 P C -0.914 176.443 177.300 0.094 0.000 1.173 114 P CA 0.349 63.481 63.100 0.053 0.000 0.768 114 P CB -0.406 31.309 31.700 0.026 0.000 0.758 115 Y N 5.635 125.890 120.300 -0.076 0.000 2.674 115 Y HA 0.228 4.763 4.550 -0.025 0.000 0.354 115 Y C 0.640 176.458 175.900 -0.138 0.000 1.089 115 Y CA -0.186 57.848 58.100 -0.110 0.000 1.444 115 Y CB -0.418 37.954 38.460 -0.147 0.000 1.187 115 Y HN 0.136 nan 8.280 nan 0.000 0.523 116 V N 3.971 123.738 119.914 -0.246 0.000 3.102 116 V HA 0.733 4.841 4.120 -0.021 0.000 0.312 116 V C -2.922 172.926 176.094 -0.410 0.000 1.135 116 V CA -3.413 58.718 62.300 -0.282 0.000 1.022 116 V CB 2.110 33.845 31.823 -0.148 0.000 1.056 116 V HN 0.387 nan 8.190 nan 0.000 0.436 117 P HA 0.291 nan 4.420 nan 0.000 0.271 117 P C 0.442 177.356 177.300 -0.644 0.000 1.220 117 P CA 0.277 62.907 63.100 -0.784 0.000 0.768 117 P CB 1.028 31.872 31.700 -1.426 0.000 0.848 118 V N -0.198 119.505 119.914 -0.352 0.000 3.451 118 V HA 0.377 4.484 4.120 -0.021 0.000 0.288 118 V C -0.070 176.171 176.094 0.244 0.000 1.502 118 V CA 0.274 62.570 62.300 -0.006 0.000 1.026 118 V CB -0.645 31.181 31.823 0.005 0.000 0.840 118 V HN 0.556 nan 8.190 nan 0.000 0.437 119 H N -0.091 119.017 119.070 0.062 0.000 3.026 119 H HA 0.578 5.121 4.556 -0.021 0.000 0.352 119 H C -1.941 173.488 175.328 0.168 0.000 1.090 119 H CA -1.014 55.144 56.048 0.184 0.000 1.268 119 H CB 1.826 31.627 29.762 0.064 0.000 1.816 119 H HN 0.155 nan 8.280 nan 0.000 0.518 120 F N 4.661 124.263 119.950 -0.579 0.000 2.404 120 F HA 0.230 4.746 4.527 -0.019 0.000 0.358 120 F C 0.507 175.739 175.800 -0.947 0.000 1.120 120 F CA -0.112 57.514 58.000 -0.623 0.000 1.144 120 F CB 0.972 39.428 39.000 -0.907 0.000 1.133 120 F HN 0.801 nan 8.300 nan 0.000 0.495 121 D N 3.561 123.421 120.400 -0.900 0.000 2.290 121 D HA 0.393 5.020 4.640 -0.021 0.000 0.224 121 D C -0.155 176.003 176.300 -0.237 0.000 0.967 121 D CA 1.233 54.974 54.000 -0.432 0.000 0.893 121 D CB 0.446 41.127 40.800 -0.199 0.000 1.037 121 D HN 0.625 nan 8.370 nan 0.000 0.477 122 A N -1.202 121.346 122.820 -0.453 0.000 2.483 122 A HA 0.581 4.889 4.320 -0.021 0.000 0.294 122 A C -1.433 176.039 177.584 -0.188 0.000 1.077 122 A CA -0.212 51.740 52.037 -0.143 0.000 0.633 122 A CB 0.723 19.692 19.000 -0.053 0.000 1.318 122 A HN 0.208 nan 8.150 nan 0.000 0.455 123 S N -0.722 115.011 115.700 0.055 0.000 2.548 123 S HA 0.896 5.354 4.470 -0.021 0.000 0.286 123 S C -0.305 174.341 174.600 0.077 0.000 1.098 123 S CA 0.045 58.299 58.200 0.090 0.000 0.930 123 S CB 1.132 64.460 63.200 0.214 0.000 1.070 123 S HN 2.320 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.972 119.914 0.096 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 124 V CA 0.000 62.361 62.300 0.102 0.000 1.235 124 V CB 0.000 31.860 31.823 0.061 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556