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 3m2m_1_C DATA FIRST_RESID 3 DATA SEQUENCE GLVASNLNLK PGECLKVRGE LAPDAKSFVL NLGKDSNNLC LHFNPRFNAH DATA SEQUENCE GDANTIVCNS KDDGTWGTEQ RETAFPFQPG SITEVXITFD QADLTIKLPD DATA SEQUENCE GHEFKFPNRL NMEAINYMAA DGDFKIKXVA FE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.930 174.900 0.050 0.000 0.946 3 G CA 0.000 45.140 45.100 0.067 0.000 0.502 4 L N 1.440 122.683 121.223 0.033 0.000 2.499 4 L HA 0.559 4.900 4.340 0.000 0.000 0.273 4 L C -0.199 176.674 176.870 0.006 0.000 1.195 4 L CA 0.271 55.121 54.840 0.017 0.000 0.882 4 L CB 0.868 42.928 42.059 0.002 0.000 1.133 4 L HN 0.356 nan 8.230 nan 0.000 0.483 5 V N 5.163 125.079 119.914 0.003 0.000 2.540 5 V HA 0.834 4.955 4.120 0.000 0.000 0.302 5 V C -0.071 176.008 176.094 -0.025 0.000 1.035 5 V CA -0.222 62.058 62.300 -0.034 0.000 0.873 5 V CB 1.245 33.096 31.823 0.047 0.000 0.992 5 V HN 1.019 nan 8.190 nan 0.000 0.428 6 A N 3.570 126.337 122.820 -0.088 0.000 2.359 6 A HA 0.907 5.227 4.320 0.000 0.000 0.303 6 A C -0.138 177.449 177.584 0.004 0.000 1.066 6 A CA -0.371 51.660 52.037 -0.009 0.000 0.730 6 A CB 1.648 20.670 19.000 0.035 0.000 1.211 6 A HN 1.012 nan 8.150 nan 0.000 0.439 7 S N 1.960 117.707 115.700 0.078 0.000 2.677 7 S HA 0.721 5.191 4.470 0.000 0.000 0.304 7 S C 0.473 175.119 174.600 0.076 0.000 1.108 7 S CA -0.378 57.901 58.200 0.131 0.000 0.944 7 S CB 1.375 64.683 63.200 0.180 0.000 1.127 7 S HN 0.842 nan 8.310 nan 0.000 0.511 8 N N -1.250 117.495 118.700 0.074 0.000 2.951 8 N HA -0.149 4.591 4.740 0.000 0.000 0.213 8 N C -0.179 175.334 175.510 0.005 0.000 0.877 8 N CA 1.357 54.427 53.050 0.033 0.000 1.042 8 N CB -1.632 36.862 38.487 0.012 0.000 1.005 8 N HN 0.908 nan 8.380 nan 0.000 0.604 9 L N 2.334 123.564 121.223 0.013 0.000 2.638 9 L HA 0.231 4.572 4.340 0.000 0.000 0.273 9 L C 0.692 177.577 176.870 0.026 0.000 1.147 9 L CA -0.028 54.792 54.840 -0.033 0.000 0.941 9 L CB -0.043 42.067 42.059 0.085 0.000 1.251 9 L HN 0.108 nan 8.230 nan 0.000 0.479 10 N N 4.966 123.662 118.700 -0.006 0.000 2.602 10 N HA 0.145 4.885 4.740 0.000 0.000 0.238 10 N C -0.841 174.727 175.510 0.098 0.000 1.084 10 N CA -0.483 52.596 53.050 0.049 0.000 0.952 10 N CB 1.075 39.582 38.487 0.033 0.000 1.244 10 N HN 0.567 nan 8.380 nan 0.000 0.512 11 L N 2.055 123.378 121.223 0.168 0.000 2.313 11 L HA 0.246 4.587 4.340 0.000 0.000 0.282 11 L C 0.539 177.646 176.870 0.395 0.000 1.092 11 L CA 0.054 55.060 54.840 0.276 0.000 0.831 11 L CB 0.456 42.700 42.059 0.308 0.000 1.159 11 L HN 0.420 nan 8.230 nan 0.000 0.442 12 K N 5.063 125.632 120.400 0.282 0.000 2.123 12 K HA 0.437 4.757 4.320 0.000 0.000 0.259 12 K C -2.334 174.227 176.600 -0.065 0.000 0.960 12 K CA -1.809 54.590 56.287 0.187 0.000 0.872 12 K CB 0.786 33.331 32.500 0.076 0.000 1.079 12 K HN 0.312 nan 8.250 nan 0.000 0.440 13 P HA -0.164 nan 4.420 nan 0.000 0.261 13 P C 0.602 177.652 177.300 -0.416 0.000 1.165 13 P CA 1.464 64.020 63.100 -0.906 0.000 0.759 13 P CB 0.377 31.728 31.700 -0.582 0.000 0.772 14 G N 1.910 110.485 108.800 -0.375 0.000 2.284 14 G HA2 -0.212 3.748 3.960 0.000 0.000 0.230 14 G HA3 -0.212 3.748 3.960 0.000 0.000 0.230 14 G C 0.093 174.949 174.900 -0.074 0.000 1.021 14 G CA -0.342 44.659 45.100 -0.164 0.000 0.619 14 G HN 0.551 nan 8.290 nan 0.000 0.510 15 E N 0.041 120.220 120.200 -0.036 0.000 2.390 15 E HA 0.436 4.786 4.350 0.000 0.000 0.261 15 E C -0.176 176.474 176.600 0.082 0.000 1.076 15 E CA 0.166 56.598 56.400 0.054 0.000 0.905 15 E CB 1.650 31.422 29.700 0.121 0.000 0.984 15 E HN 0.360 nan 8.360 nan 0.000 0.427 16 C N 3.752 123.094 119.300 0.070 0.000 2.345 16 C HA 0.512 4.972 4.460 0.000 0.000 0.323 16 C C -0.809 174.190 174.990 0.014 0.000 1.276 16 C CA -0.699 58.342 59.018 0.039 0.000 1.543 16 C CB -0.449 27.294 27.740 0.006 0.000 2.211 16 C HN 0.640 nan 8.230 nan 0.000 0.493 17 L N 6.369 127.575 121.223 -0.027 0.000 2.280 17 L HA 0.552 4.893 4.340 0.000 0.000 0.287 17 L C -0.184 176.582 176.870 -0.174 0.000 1.023 17 L CA 0.215 54.963 54.840 -0.152 0.000 0.819 17 L CB 0.498 42.479 42.059 -0.130 0.000 1.212 17 L HN 0.754 nan 8.230 nan 0.000 0.420 18 K N 4.755 125.026 120.400 -0.215 0.000 2.235 18 K HA 0.643 4.963 4.320 0.000 0.000 0.266 18 K C -1.731 174.773 176.600 -0.160 0.000 0.980 18 K CA -0.670 55.527 56.287 -0.150 0.000 0.849 18 K CB 1.561 33.998 32.500 -0.105 0.000 1.098 18 K HN 0.544 nan 8.250 nan 0.000 0.445 19 V N 4.819 124.679 119.914 -0.091 0.000 2.540 19 V HA 0.486 4.607 4.120 0.000 0.000 0.302 19 V C -0.438 175.698 176.094 0.070 0.000 1.035 19 V CA -0.883 61.404 62.300 -0.021 0.000 0.873 19 V CB 1.592 33.430 31.823 0.026 0.000 0.992 19 V HN 0.789 nan 8.190 nan 0.000 0.428 20 R N 2.474 123.014 120.500 0.066 0.000 2.621 20 R HA 0.803 5.143 4.340 0.000 0.000 0.292 20 R C -0.328 175.967 176.300 -0.009 0.000 0.969 20 R CA -0.133 56.014 56.100 0.078 0.000 0.887 20 R CB 2.200 32.503 30.300 0.006 0.000 1.180 20 R HN 0.960 nan 8.270 nan 0.000 0.450 21 G N 1.852 110.636 108.800 -0.026 0.000 2.550 21 G HA2 0.247 4.207 3.960 0.000 0.000 0.293 21 G HA3 0.247 4.207 3.960 0.000 0.000 0.293 21 G C -1.810 172.900 174.900 -0.316 0.000 1.402 21 G CA -0.837 43.938 45.100 -0.541 0.000 0.784 21 G HN 0.609 nan 8.290 nan 0.000 0.482 22 E N 0.330 120.265 120.200 -0.440 0.000 2.187 22 E HA 0.580 4.930 4.350 0.000 0.000 0.268 22 E C -0.731 175.781 176.600 -0.145 0.000 0.896 22 E CA -0.962 55.329 56.400 -0.182 0.000 0.766 22 E CB 2.104 31.721 29.700 -0.140 0.000 1.142 22 E HN 0.187 nan 8.360 nan 0.000 0.408 23 L N 2.318 123.531 121.223 -0.018 0.000 2.380 23 L HA 0.290 4.630 4.340 0.000 0.000 0.273 23 L C 0.824 177.653 176.870 -0.069 0.000 1.138 23 L CA -0.038 54.788 54.840 -0.023 0.000 0.832 23 L CB 0.491 42.552 42.059 0.004 0.000 1.124 23 L HN 0.841 nan 8.230 nan 0.000 0.454 24 A N 6.066 128.840 122.820 -0.078 0.000 2.507 24 A HA 0.248 4.569 4.320 0.000 0.000 0.235 24 A C -1.302 176.219 177.584 -0.105 0.000 1.070 24 A CA -0.683 51.307 52.037 -0.079 0.000 0.768 24 A CB -0.387 18.578 19.000 -0.059 0.000 1.011 24 A HN 0.680 nan 8.150 nan 0.000 0.502 25 P HA -0.102 nan 4.420 nan 0.000 0.219 25 P C 0.177 177.422 177.300 -0.092 0.000 1.146 25 P CA 1.689 64.747 63.100 -0.071 0.000 0.808 25 P CB 0.107 31.779 31.700 -0.046 0.000 0.779 26 D N -1.945 118.393 120.400 -0.103 0.000 2.788 26 D HA 0.212 4.852 4.640 0.000 0.000 0.289 26 D C -0.130 176.076 176.300 -0.157 0.000 1.340 26 D CA -0.714 53.223 54.000 -0.106 0.000 0.831 26 D CB -0.355 40.410 40.800 -0.059 0.000 1.103 26 D HN -0.075 nan 8.370 nan 0.000 0.476 27 A N 0.953 123.599 122.820 -0.289 0.000 2.573 27 A HA -0.023 4.297 4.320 0.000 0.000 0.250 27 A C 1.070 178.474 177.584 -0.300 0.000 1.049 27 A CA 0.258 52.059 52.037 -0.393 0.000 0.767 27 A CB 0.405 18.901 19.000 -0.840 0.000 0.965 27 A HN 0.098 nan 8.150 nan 0.000 0.514 28 K N 0.842 121.240 120.400 -0.005 0.000 2.244 28 K HA 0.159 4.479 4.320 0.000 0.000 0.200 28 K C 0.416 177.211 176.600 0.325 0.000 1.052 28 K CA 1.251 57.614 56.287 0.127 0.000 0.980 28 K CB 0.324 32.858 32.500 0.056 0.000 0.838 28 K HN 1.095 nan 8.250 nan 0.000 0.481 29 S N -1.005 114.905 115.700 0.350 0.000 2.680 29 S HA 0.491 4.961 4.470 0.000 0.000 0.284 29 S C -1.420 173.375 174.600 0.326 0.000 1.055 29 S CA -1.265 57.141 58.200 0.343 0.000 0.849 29 S CB -0.085 63.189 63.200 0.124 0.000 1.068 29 S HN 0.142 nan 8.310 nan 0.000 0.453 30 F N 0.006 119.995 119.950 0.065 0.000 2.643 30 F HA 0.963 5.490 4.527 0.000 0.000 0.314 30 F C -1.551 174.198 175.800 -0.085 0.000 1.096 30 F CA -1.172 56.839 58.000 0.018 0.000 0.953 30 F CB 1.139 40.157 39.000 0.029 0.000 1.345 30 F HN 0.559 nan 8.300 nan 0.000 0.468 31 V N 2.021 122.013 119.914 0.130 0.000 2.962 31 V HA 0.683 4.803 4.120 0.000 0.000 0.313 31 V C -1.504 174.664 176.094 0.123 0.000 1.099 31 V CA -0.751 61.534 62.300 -0.025 0.000 0.971 31 V CB 2.009 33.861 31.823 0.050 0.000 1.028 31 V HN 0.777 nan 8.190 nan 0.000 0.430 32 L N 3.561 124.818 121.223 0.057 0.000 2.482 32 L HA 0.600 4.940 4.340 0.000 0.000 0.269 32 L C -0.785 176.135 176.870 0.083 0.000 0.967 32 L CA -0.188 54.712 54.840 0.101 0.000 0.851 32 L CB 1.926 44.048 42.059 0.105 0.000 1.242 32 L HN 0.616 nan 8.230 nan 0.000 0.404 33 N N 5.306 124.067 118.700 0.101 0.000 2.342 33 N HA 0.706 5.446 4.740 0.000 0.000 0.293 33 N C -1.279 174.285 175.510 0.090 0.000 1.026 33 N CA -0.338 52.811 53.050 0.164 0.000 0.857 33 N CB 2.580 41.241 38.487 0.289 0.000 1.256 33 N HN 0.430 nan 8.380 nan 0.000 0.484 34 L N 0.770 122.061 121.223 0.114 0.000 2.408 34 L HA 0.842 5.182 4.340 0.000 0.000 0.268 34 L C 0.749 177.693 176.870 0.123 0.000 0.986 34 L CA -0.630 54.255 54.840 0.075 0.000 0.820 34 L CB 2.152 44.205 42.059 -0.010 0.000 1.303 34 L HN 0.710 nan 8.230 nan 0.000 0.411 35 G N 1.393 110.284 108.800 0.151 0.000 2.498 35 G HA2 0.107 4.067 3.960 0.000 0.000 0.181 35 G HA3 0.107 4.067 3.960 0.000 0.000 0.181 35 G C -0.393 174.572 174.900 0.107 0.000 1.169 35 G CA -0.326 44.834 45.100 0.101 0.000 0.992 35 G HN 0.316 nan 8.290 nan 0.000 0.490 36 K N 0.385 120.809 120.400 0.040 0.000 2.244 36 K HA 0.277 4.597 4.320 0.000 0.000 0.200 36 K C 0.114 176.666 176.600 -0.080 0.000 1.052 36 K CA 1.736 58.028 56.287 0.007 0.000 0.980 36 K CB 0.269 32.755 32.500 -0.024 0.000 0.838 36 K HN 0.765 nan 8.250 nan 0.000 0.481 37 D N -2.700 117.538 120.400 -0.269 0.000 2.692 37 D HA 0.008 4.648 4.640 0.000 0.000 0.290 37 D C 0.490 176.295 176.300 -0.825 0.000 1.281 37 D CA -0.189 53.418 54.000 -0.655 0.000 0.804 37 D CB 0.375 40.966 40.800 -0.348 0.000 1.331 37 D HN -0.155 nan 8.370 nan 0.000 0.432 38 S N -0.314 114.817 115.700 -0.947 0.000 2.420 38 S HA -0.229 4.241 4.470 0.000 0.000 0.237 38 S C 0.827 175.279 174.600 -0.246 0.000 1.023 38 S CA 1.092 59.009 58.200 -0.471 0.000 0.991 38 S CB -0.635 62.426 63.200 -0.232 0.000 0.792 38 S HN 0.528 nan 8.310 nan 0.000 0.488 39 N N 1.683 120.231 118.700 -0.252 0.000 2.236 39 N HA 0.156 4.896 4.740 0.000 0.000 0.196 39 N C -0.593 174.802 175.510 -0.192 0.000 1.114 39 N CA 0.088 53.006 53.050 -0.219 0.000 0.859 39 N CB 0.114 38.490 38.487 -0.185 0.000 0.982 39 N HN 0.445 nan 8.380 nan 0.000 0.493 40 N N 1.147 119.752 118.700 -0.158 0.000 2.762 40 N HA 0.265 5.005 4.740 0.000 0.000 0.252 40 N C -1.069 174.421 175.510 -0.034 0.000 1.269 40 N CA -0.116 52.878 53.050 -0.094 0.000 0.799 40 N CB 1.561 40.000 38.487 -0.080 0.000 1.173 40 N HN 0.011 nan 8.380 nan 0.000 0.516 41 L N 1.065 122.287 121.223 -0.003 0.000 2.282 41 L HA 0.396 4.736 4.340 0.000 0.000 0.288 41 L C 1.809 178.748 176.870 0.114 0.000 1.033 41 L CA -0.878 54.012 54.840 0.083 0.000 0.807 41 L CB 1.383 43.523 42.059 0.136 0.000 1.209 41 L HN 0.478 nan 8.230 nan 0.000 0.423 42 C N 1.614 120.977 119.300 0.106 0.000 2.514 42 C HA 0.395 4.855 4.460 0.000 0.000 0.271 42 C C 0.319 175.440 174.990 0.217 0.000 1.399 42 C CA -0.252 58.853 59.018 0.146 0.000 1.765 42 C CB -0.660 27.116 27.740 0.060 0.000 1.893 42 C HN 0.665 nan 8.230 nan 0.000 0.531 43 L N 0.429 121.729 121.223 0.129 0.000 2.505 43 L HA 0.553 4.893 4.340 0.000 0.000 0.266 43 L C -1.322 175.607 176.870 0.098 0.000 0.954 43 L CA -0.528 54.324 54.840 0.019 0.000 0.852 43 L CB 1.337 43.380 42.059 -0.027 0.000 1.282 43 L HN 0.379 nan 8.230 nan 0.000 0.403 44 H N 4.703 123.745 119.070 -0.047 0.000 2.786 44 H HA 0.407 4.964 4.556 0.000 0.000 0.284 44 H C -1.822 173.491 175.328 -0.025 0.000 1.104 44 H CA -0.478 55.606 56.048 0.061 0.000 1.339 44 H CB 0.680 30.565 29.762 0.206 0.000 1.427 44 H HN 0.519 nan 8.280 nan 0.000 0.497 45 F N 5.400 125.095 119.950 -0.426 0.000 2.377 45 F HA 0.265 4.792 4.527 0.000 0.000 0.360 45 F C -0.231 175.212 175.800 -0.594 0.000 1.147 45 F CA -0.284 57.469 58.000 -0.412 0.000 1.170 45 F CB 0.082 38.921 39.000 -0.268 0.000 1.339 45 F HN 0.650 nan 8.300 nan 0.000 0.552 46 N N 8.050 126.196 118.700 -0.923 0.000 2.898 46 N HA 0.293 5.033 4.740 0.000 0.000 0.245 46 N C -2.907 172.128 175.510 -0.792 0.000 1.185 46 N CA -1.939 50.617 53.050 -0.824 0.000 0.879 46 N CB 0.955 39.101 38.487 -0.569 0.000 1.157 46 N HN 0.187 nan 8.380 nan 0.000 0.503 47 P HA 0.172 nan 4.420 nan 0.000 0.281 47 P C -1.107 175.939 177.300 -0.423 0.000 1.252 47 P CA -0.137 62.515 63.100 -0.747 0.000 0.778 47 P CB 1.012 32.081 31.700 -1.051 0.000 0.895 48 R N 2.953 123.356 120.500 -0.161 0.000 2.275 48 R HA 0.331 4.671 4.340 0.000 0.000 0.326 48 R C 0.706 176.962 176.300 -0.072 0.000 0.973 48 R CA -0.480 55.583 56.100 -0.062 0.000 0.854 48 R CB 0.426 30.687 30.300 -0.065 0.000 1.156 48 R HN 0.356 nan 8.270 nan 0.000 0.487 49 F N 1.128 121.147 119.950 0.114 0.000 2.146 49 F HA -0.085 4.442 4.527 0.000 0.000 0.298 49 F C 1.029 176.782 175.800 -0.079 0.000 1.096 49 F CA 1.020 59.058 58.000 0.063 0.000 1.275 49 F CB 0.214 39.335 39.000 0.203 0.000 1.008 49 F HN 0.472 nan 8.300 nan 0.000 0.480 50 N N -0.351 118.449 118.700 0.166 0.000 3.049 50 N HA 0.468 5.208 4.740 0.000 0.000 0.241 50 N C -1.839 173.682 175.510 0.018 0.000 1.323 50 N CA -0.013 53.066 53.050 0.049 0.000 0.824 50 N CB 0.387 38.906 38.487 0.053 0.000 1.557 50 N HN 0.078 nan 8.380 nan 0.000 0.612 51 A N 2.107 124.916 122.820 -0.019 0.000 2.594 51 A HA 0.469 4.790 4.320 0.000 0.000 0.296 51 A C -0.060 177.496 177.584 -0.046 0.000 1.056 51 A CA -0.346 51.634 52.037 -0.095 0.000 0.693 51 A CB 0.733 19.661 19.000 -0.120 0.000 1.278 51 A HN 0.780 nan 8.150 nan 0.000 0.408 52 H N 0.248 119.300 119.070 -0.029 0.000 3.047 52 H HA -0.233 4.323 4.556 0.000 0.000 0.263 52 H C 1.418 176.717 175.328 -0.048 0.000 1.168 52 H CA 2.461 58.483 56.048 -0.043 0.000 1.152 52 H CB -1.290 28.434 29.762 -0.064 0.000 1.278 52 H HN 2.597 nan 8.280 nan 0.000 0.339 53 G N -0.134 108.686 108.800 0.034 0.000 2.157 53 G HA2 -0.212 3.748 3.960 0.000 0.000 0.239 53 G HA3 -0.212 3.748 3.960 0.000 0.000 0.239 53 G C -0.318 174.572 174.900 -0.017 0.000 0.982 53 G CA 0.298 45.400 45.100 0.005 0.000 0.650 53 G HN 0.499 nan 8.290 nan 0.000 0.527 54 D N 0.498 120.885 120.400 -0.021 0.000 2.362 54 D HA 0.691 5.331 4.640 0.000 0.000 0.247 54 D C 0.096 176.341 176.300 -0.093 0.000 1.050 54 D CA 0.518 54.480 54.000 -0.063 0.000 0.839 54 D CB 1.883 42.642 40.800 -0.069 0.000 1.283 54 D HN 0.679 nan 8.370 nan 0.000 0.477 55 A N 2.093 124.829 122.820 -0.140 0.000 2.386 55 A HA 0.444 4.764 4.320 0.000 0.000 0.311 55 A C 0.253 177.610 177.584 -0.379 0.000 1.068 55 A CA -0.695 51.227 52.037 -0.193 0.000 0.743 55 A CB 0.715 19.638 19.000 -0.129 0.000 1.258 55 A HN 0.603 nan 8.150 nan 0.000 0.429 56 N N 0.439 118.723 118.700 -0.694 0.000 2.707 56 N HA -0.161 4.579 4.740 0.000 0.000 0.253 56 N C -0.173 174.696 175.510 -1.069 0.000 0.998 56 N CA 1.766 53.893 53.050 -1.538 0.000 0.751 56 N CB -0.786 37.172 38.487 -0.881 0.000 0.920 56 N HN 0.968 nan 8.380 nan 0.000 0.539 57 T N -0.604 113.567 114.554 -0.639 0.000 2.916 57 T HA 0.621 4.971 4.350 0.000 0.000 0.298 57 T C -0.251 174.403 174.700 -0.076 0.000 1.031 57 T CA -0.707 61.266 62.100 -0.213 0.000 0.993 57 T CB 1.361 70.115 68.868 -0.189 0.000 1.045 57 T HN 0.150 nan 8.240 nan 0.000 0.454 58 I N 4.439 124.980 120.570 -0.049 0.000 2.342 58 I HA 0.440 4.610 4.170 0.000 0.000 0.291 58 I C -0.354 175.606 176.117 -0.262 0.000 1.010 58 I CA -0.899 60.273 61.300 -0.213 0.000 1.308 58 I CB 1.665 39.531 38.000 -0.222 0.000 1.400 58 I HN 0.337 nan 8.210 nan 0.000 0.488 59 V N 6.261 125.987 119.914 -0.314 0.000 2.384 59 V HA 0.323 4.443 4.120 0.000 0.000 0.287 59 V C -0.119 175.828 176.094 -0.245 0.000 1.020 59 V CA -0.439 61.721 62.300 -0.232 0.000 0.850 59 V CB 1.462 33.165 31.823 -0.200 0.000 0.987 59 V HN 0.825 nan 8.190 nan 0.000 0.436 60 C N 4.597 123.815 119.300 -0.136 0.000 2.470 60 C HA 0.829 5.289 4.460 0.000 0.000 0.341 60 C C 0.243 175.214 174.990 -0.032 0.000 1.190 60 C CA -0.379 58.534 59.018 -0.175 0.000 1.904 60 C CB 1.620 29.229 27.740 -0.218 0.000 2.354 60 C HN 0.971 nan 8.230 nan 0.000 0.509 61 N N -0.467 118.166 118.700 -0.112 0.000 3.355 61 N HA 0.425 5.165 4.740 0.000 0.000 0.238 61 N C -1.503 174.221 175.510 0.358 0.000 1.466 61 N CA -0.136 53.081 53.050 0.278 0.000 0.882 61 N CB 1.845 40.459 38.487 0.210 0.000 1.406 61 N HN 0.838 nan 8.380 nan 0.000 0.500 62 S N -0.295 115.709 115.700 0.506 0.000 2.599 62 S HA 0.706 5.176 4.470 0.000 0.000 0.287 62 S C -0.994 173.786 174.600 0.301 0.000 1.105 62 S CA -0.783 57.657 58.200 0.399 0.000 0.899 62 S CB 2.620 66.060 63.200 0.399 0.000 1.100 62 S HN 0.601 nan 8.310 nan 0.000 0.482 63 K N 0.789 121.255 120.400 0.110 0.000 2.426 63 K HA 0.371 4.691 4.320 0.000 0.000 0.254 63 K C -1.999 174.543 176.600 -0.096 0.000 0.936 63 K CA -0.404 55.809 56.287 -0.122 0.000 0.801 63 K CB 1.502 33.718 32.500 -0.473 0.000 1.139 63 K HN 0.718 nan 8.250 nan 0.000 0.424 64 D N 3.847 124.189 120.400 -0.098 0.000 2.440 64 D HA 0.114 4.754 4.640 0.000 0.000 0.239 64 D C -0.657 175.581 176.300 -0.104 0.000 1.084 64 D CA 0.139 54.097 54.000 -0.070 0.000 0.843 64 D CB 1.124 41.909 40.800 -0.025 0.000 1.097 64 D HN 0.812 nan 8.370 nan 0.000 0.531 65 D N 3.220 123.556 120.400 -0.106 0.000 2.701 65 D HA -0.220 4.420 4.640 0.000 0.000 0.235 65 D C 1.034 177.246 176.300 -0.146 0.000 1.155 65 D CA 2.058 55.992 54.000 -0.109 0.000 0.649 65 D CB -1.035 39.720 40.800 -0.075 0.000 1.050 65 D HN 0.866 nan 8.370 nan 0.000 0.425 66 G N -1.462 107.207 108.800 -0.218 0.000 2.217 66 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 66 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 66 G C 0.387 175.067 174.900 -0.366 0.000 0.990 66 G CA 0.934 45.861 45.100 -0.289 0.000 0.627 66 G HN 1.381 nan 8.290 nan 0.000 0.522 67 T N -1.192 113.200 114.554 -0.269 0.000 2.795 67 T HA 0.559 4.909 4.350 0.000 0.000 0.282 67 T C 0.331 174.919 174.700 -0.188 0.000 0.980 67 T CA -0.499 61.474 62.100 -0.212 0.000 1.012 67 T CB 1.086 69.909 68.868 -0.074 0.000 0.936 67 T HN 0.374 nan 8.240 nan 0.000 0.457 68 W N 2.153 123.433 121.300 -0.033 0.000 2.112 68 W HA 0.501 5.161 4.660 0.000 0.000 0.349 68 W C 1.217 177.736 176.519 -0.000 0.000 1.289 68 W CA -0.189 57.137 57.345 -0.031 0.000 1.256 68 W CB 0.479 29.903 29.460 -0.059 0.000 1.148 68 W HN 1.106 nan 8.180 nan 0.000 0.590 69 G N 0.103 109.108 108.800 0.341 0.000 2.736 69 G HA2 0.424 4.385 3.960 0.000 0.000 0.229 69 G HA3 0.424 4.385 3.960 0.000 0.000 0.229 69 G C -0.876 174.130 174.900 0.177 0.000 1.380 69 G CA -0.760 44.468 45.100 0.212 0.000 1.040 69 G HN 0.282 nan 8.290 nan 0.000 0.568 70 T N 1.221 115.854 114.554 0.133 0.000 2.851 70 T HA 0.272 4.622 4.350 0.000 0.000 0.298 70 T C 0.059 174.832 174.700 0.121 0.000 0.977 70 T CA 0.182 62.337 62.100 0.092 0.000 1.126 70 T CB 0.994 69.895 68.868 0.055 0.000 0.916 70 T HN 0.365 nan 8.240 nan 0.000 0.529 71 E N 2.180 122.420 120.200 0.067 0.000 2.338 71 E HA 0.160 4.510 4.350 0.000 0.000 0.272 71 E C -0.048 176.599 176.600 0.079 0.000 1.029 71 E CA -0.224 56.213 56.400 0.062 0.000 0.872 71 E CB 0.803 30.484 29.700 -0.031 0.000 1.015 71 E HN 0.475 nan 8.360 nan 0.000 0.417 72 Q N 3.710 123.592 119.800 0.137 0.000 2.325 72 Q HA 0.267 4.607 4.340 0.000 0.000 0.270 72 Q C -1.116 174.898 176.000 0.025 0.000 1.020 72 Q CA -0.726 55.146 55.803 0.116 0.000 0.785 72 Q CB 0.958 29.852 28.738 0.260 0.000 1.259 72 Q HN 0.408 nan 8.270 nan 0.000 0.452 73 R N 2.644 123.117 120.500 -0.044 0.000 2.460 73 R HA 0.440 4.780 4.340 0.000 0.000 0.303 73 R C -0.790 175.408 176.300 -0.170 0.000 0.968 73 R CA -0.868 55.165 56.100 -0.112 0.000 0.889 73 R CB 1.484 31.725 30.300 -0.099 0.000 1.123 73 R HN 0.538 nan 8.270 nan 0.000 0.455 74 E N 1.172 121.221 120.200 -0.251 0.000 2.187 74 E HA 0.099 4.449 4.350 0.000 0.000 0.268 74 E C 0.333 176.823 176.600 -0.184 0.000 0.896 74 E CA -0.416 55.792 56.400 -0.320 0.000 0.766 74 E CB 2.315 31.601 29.700 -0.690 0.000 1.142 74 E HN 0.525 nan 8.360 nan 0.000 0.408 75 T N 1.352 115.822 114.554 -0.140 0.000 2.904 75 T HA 0.007 4.357 4.350 0.000 0.000 0.267 75 T C 0.790 175.484 174.700 -0.010 0.000 1.059 75 T CA 0.909 62.963 62.100 -0.076 0.000 1.137 75 T CB 0.069 68.894 68.868 -0.071 0.000 0.879 75 T HN 0.536 nan 8.240 nan 0.000 0.467 76 A N 0.779 123.586 122.820 -0.022 0.000 2.546 76 A HA 0.426 4.746 4.320 0.000 0.000 0.243 76 A C -0.393 177.311 177.584 0.201 0.000 1.063 76 A CA 0.144 52.236 52.037 0.092 0.000 0.757 76 A CB -0.495 18.553 19.000 0.079 0.000 0.991 76 A HN 0.601 nan 8.150 nan 0.000 0.503 77 F N 5.002 124.945 119.950 -0.011 0.000 2.946 77 F HA 0.359 4.886 4.527 0.000 0.000 0.375 77 F C -2.168 173.522 175.800 -0.184 0.000 1.320 77 F CA -1.314 56.641 58.000 -0.074 0.000 1.181 77 F CB 1.934 40.902 39.000 -0.052 0.000 2.051 77 F HN 0.471 nan 8.300 nan 0.000 0.622 78 P HA 0.203 nan 4.420 nan 0.000 0.220 78 P C -1.041 175.764 177.300 -0.825 0.000 1.778 78 P CA 0.395 63.156 63.100 -0.564 0.000 0.912 78 P CB -0.564 30.817 31.700 -0.531 0.000 1.861 79 F N -0.127 119.669 119.950 -0.257 0.000 2.563 79 F HA 0.497 5.024 4.527 0.000 0.000 0.316 79 F C 0.544 176.524 175.800 0.301 0.000 1.076 79 F CA -0.887 57.051 58.000 -0.104 0.000 0.921 79 F CB 2.471 41.191 39.000 -0.466 0.000 1.209 79 F HN -0.151 nan 8.300 nan 0.000 0.462 80 Q N 2.219 122.367 119.800 0.579 0.000 2.315 80 Q HA 0.397 4.737 4.340 0.000 0.000 0.273 80 Q C -2.748 173.417 176.000 0.276 0.000 1.053 80 Q CA -2.264 53.803 55.803 0.441 0.000 0.817 80 Q CB 2.867 31.749 28.738 0.240 0.000 1.326 80 Q HN 0.212 nan 8.270 nan 0.000 0.423 81 P HA 0.005 nan 4.420 nan 0.000 0.270 81 P C 0.302 177.580 177.300 -0.035 0.000 1.223 81 P CA 0.543 63.557 63.100 -0.142 0.000 0.785 81 P CB 0.410 31.989 31.700 -0.201 0.000 0.923 82 G N 0.435 109.198 108.800 -0.060 0.000 2.341 82 G HA2 -0.142 3.818 3.960 0.000 0.000 0.292 82 G HA3 -0.142 3.818 3.960 0.000 0.000 0.292 82 G C 0.132 175.032 174.900 0.001 0.000 1.021 82 G CA 0.573 45.655 45.100 -0.030 0.000 0.905 82 G HN 0.823 nan 8.290 nan 0.000 0.508 83 S N -1.542 114.172 115.700 0.024 0.000 2.697 83 S HA 0.835 5.305 4.470 0.000 0.000 0.289 83 S C -0.416 174.214 174.600 0.050 0.000 1.149 83 S CA -1.192 57.036 58.200 0.045 0.000 0.850 83 S CB 2.394 65.644 63.200 0.084 0.000 1.151 83 S HN 0.565 nan 8.310 nan 0.000 0.491 84 I N 1.899 122.500 120.570 0.051 0.000 2.441 84 I HA 0.580 4.750 4.170 0.000 0.000 0.295 84 I C 0.131 176.308 176.117 0.100 0.000 0.994 84 I CA -0.289 61.041 61.300 0.051 0.000 1.144 84 I CB 2.101 40.106 38.000 0.009 0.000 1.314 84 I HN 1.058 nan 8.210 nan 0.000 0.445 85 T N 1.947 116.593 114.554 0.153 0.000 2.696 85 T HA 0.692 5.042 4.350 0.000 0.000 0.291 85 T C -1.046 173.768 174.700 0.190 0.000 1.095 85 T CA -0.853 61.360 62.100 0.188 0.000 1.026 85 T CB 2.455 71.519 68.868 0.326 0.000 1.390 85 T HN 0.716 nan 8.240 nan 0.000 0.513 86 E N -0.491 119.811 120.200 0.169 0.000 2.412 86 E HA 0.687 5.037 4.350 0.000 0.000 0.279 86 E C -1.633 175.024 176.600 0.095 0.000 0.984 86 E CA -1.098 55.376 56.400 0.124 0.000 0.788 86 E CB 2.127 31.863 29.700 0.059 0.000 1.277 86 E HN 0.508 nan 8.360 nan 0.000 0.455 90 T N 4.901 119.469 114.554 0.023 0.000 2.907 90 T HA 0.872 5.222 4.350 0.000 0.000 0.290 90 T C -1.013 173.819 174.700 0.220 0.000 1.066 90 T CA -0.696 61.463 62.100 0.098 0.000 1.012 90 T CB 2.403 71.286 68.868 0.026 0.000 1.184 90 T HN 0.517 nan 8.240 nan 0.000 0.522 91 F N -0.192 119.762 119.950 0.006 0.000 2.741 91 F HA 0.725 5.252 4.527 0.000 0.000 0.311 91 F C -2.129 173.687 175.800 0.027 0.000 1.149 91 F CA -0.947 57.068 58.000 0.024 0.000 0.930 91 F CB 1.618 40.642 39.000 0.040 0.000 1.312 91 F HN 0.684 nan 8.300 nan 0.000 0.450 92 D N 1.202 121.531 120.400 -0.118 0.000 2.671 92 D HA 0.148 4.788 4.640 0.000 0.000 0.273 92 D C -0.217 176.123 176.300 0.067 0.000 1.264 92 D CA -0.535 53.333 54.000 -0.219 0.000 0.788 92 D CB 1.427 42.142 40.800 -0.142 0.000 1.324 92 D HN 0.584 nan 8.370 nan 0.000 0.424 93 Q N 0.444 120.265 119.800 0.036 0.000 2.118 93 Q HA -0.177 4.163 4.340 0.000 0.000 0.211 93 Q C 2.117 178.170 176.000 0.089 0.000 0.998 93 Q CA 3.236 59.091 55.803 0.088 0.000 0.872 93 Q CB -0.794 27.969 28.738 0.043 0.000 0.925 93 Q HN 0.626 nan 8.270 nan 0.000 0.414 94 A N 0.748 123.603 122.820 0.058 0.000 1.836 94 A HA -0.118 4.202 4.320 0.000 0.000 0.215 94 A C 0.449 178.077 177.584 0.073 0.000 1.214 94 A CA 1.913 53.980 52.037 0.051 0.000 0.636 94 A CB -0.548 18.472 19.000 0.034 0.000 0.847 94 A HN 0.550 nan 8.150 nan 0.000 0.451 95 D N -4.197 116.264 120.400 0.102 0.000 2.692 95 D HA 0.541 5.181 4.640 0.000 0.000 0.303 95 D C -1.211 175.204 176.300 0.191 0.000 1.278 95 D CA -0.833 53.249 54.000 0.137 0.000 0.852 95 D CB 0.186 41.043 40.800 0.095 0.000 1.375 95 D HN 0.138 nan 8.370 nan 0.000 0.453 96 L N -0.203 121.158 121.223 0.230 0.000 2.360 96 L HA 0.665 5.005 4.340 0.000 0.000 0.271 96 L C 0.204 177.143 176.870 0.115 0.000 1.057 96 L CA -0.144 54.823 54.840 0.212 0.000 0.803 96 L CB 1.562 43.746 42.059 0.209 0.000 1.207 96 L HN 0.461 nan 8.230 nan 0.000 0.445 97 T N 2.385 116.959 114.554 0.034 0.000 2.864 97 T HA 0.573 4.923 4.350 0.000 0.000 0.310 97 T C -0.300 174.282 174.700 -0.197 0.000 1.040 97 T CA -0.281 61.776 62.100 -0.071 0.000 0.977 97 T CB 0.359 69.205 68.868 -0.037 0.000 0.976 97 T HN 0.112 nan 8.240 nan 0.000 0.459 98 I N 3.055 123.364 120.570 -0.435 0.000 2.371 98 I HA 0.338 4.508 4.170 0.000 0.000 0.290 98 I C 0.466 176.310 176.117 -0.454 0.000 1.028 98 I CA -0.189 60.778 61.300 -0.555 0.000 1.345 98 I CB 0.804 38.275 38.000 -0.883 0.000 1.407 98 I HN 0.366 nan 8.210 nan 0.000 0.501 99 K N 6.995 127.238 120.400 -0.262 0.000 2.425 99 K HA 0.535 4.855 4.320 0.000 0.000 0.259 99 K C -0.986 175.560 176.600 -0.090 0.000 0.978 99 K CA -0.499 55.706 56.287 -0.137 0.000 0.883 99 K CB 0.697 33.139 32.500 -0.097 0.000 1.110 99 K HN 0.533 nan 8.250 nan 0.000 0.436 100 L N 5.960 127.167 121.223 -0.026 0.000 2.436 100 L HA 0.232 4.572 4.340 0.000 0.000 0.265 100 L C -1.029 175.778 176.870 -0.105 0.000 1.168 100 L CA -1.668 53.154 54.840 -0.030 0.000 0.815 100 L CB 0.656 42.702 42.059 -0.022 0.000 1.109 100 L HN 0.609 nan 8.230 nan 0.000 0.462 101 P HA -0.188 nan 4.420 nan 0.000 0.221 101 P C 0.502 177.715 177.300 -0.146 0.000 1.145 101 P CA 1.194 64.238 63.100 -0.094 0.000 0.795 101 P CB 0.006 31.680 31.700 -0.044 0.000 0.775 102 D N -1.264 118.988 120.400 -0.246 0.000 2.324 102 D HA 0.065 4.705 4.640 0.000 0.000 0.235 102 D C 1.432 177.562 176.300 -0.283 0.000 1.095 102 D CA 0.606 54.444 54.000 -0.270 0.000 0.871 102 D CB -0.333 40.256 40.800 -0.351 0.000 0.906 102 D HN 0.284 nan 8.370 nan 0.000 0.522 103 G N 0.888 109.554 108.800 -0.224 0.000 2.850 103 G HA2 -0.260 3.700 3.960 0.000 0.000 0.207 103 G HA3 -0.260 3.700 3.960 0.000 0.000 0.207 103 G C 0.258 175.105 174.900 -0.087 0.000 1.302 103 G CA 0.045 45.060 45.100 -0.141 0.000 0.832 103 G HN 0.765 nan 8.290 nan 0.000 0.543 104 H N 2.505 121.578 119.070 0.004 0.000 2.615 104 H HA 0.729 5.285 4.556 0.000 0.000 0.363 104 H C 0.243 175.599 175.328 0.046 0.000 1.148 104 H CA -0.056 56.010 56.048 0.030 0.000 1.401 104 H CB 0.657 30.449 29.762 0.050 0.000 1.461 104 H HN 0.818 nan 8.280 nan 0.000 0.588 105 E N 1.885 122.243 120.200 0.264 0.000 2.343 105 E HA 0.512 4.862 4.350 0.000 0.000 0.270 105 E C -1.341 175.356 176.600 0.161 0.000 0.895 105 E CA -1.095 55.377 56.400 0.120 0.000 0.767 105 E CB 2.192 31.888 29.700 -0.007 0.000 1.248 105 E HN 0.576 nan 8.360 nan 0.000 0.440 106 F N -1.024 118.987 119.950 0.101 0.000 2.640 106 F HA 0.705 5.232 4.527 0.000 0.000 0.324 106 F C -0.824 175.043 175.800 0.112 0.000 1.077 106 F CA -1.283 56.768 58.000 0.085 0.000 0.965 106 F CB 1.494 40.544 39.000 0.083 0.000 1.351 106 F HN 0.221 nan 8.300 nan 0.000 0.487 107 K N 0.871 121.479 120.400 0.346 0.000 2.267 107 K HA 0.594 4.914 4.320 0.000 0.000 0.246 107 K C -2.130 174.724 176.600 0.423 0.000 0.954 107 K CA -0.734 55.706 56.287 0.254 0.000 0.824 107 K CB 2.784 35.373 32.500 0.149 0.000 1.167 107 K HN 0.720 nan 8.250 nan 0.000 0.431 108 F N 3.979 124.041 119.950 0.186 0.000 2.562 108 F HA 0.313 4.840 4.527 0.000 0.000 0.319 108 F C -2.404 173.474 175.800 0.131 0.000 1.154 108 F CA -2.195 55.919 58.000 0.191 0.000 0.931 108 F CB 1.614 40.757 39.000 0.237 0.000 1.198 108 F HN 0.312 nan 8.300 nan 0.000 0.444 109 P HA -0.047 nan 4.420 nan 0.000 0.265 109 P C -0.652 176.574 177.300 -0.123 0.000 1.193 109 P CA 0.069 63.041 63.100 -0.214 0.000 0.765 109 P CB 0.693 32.234 31.700 -0.265 0.000 0.823 110 N N 3.418 122.142 118.700 0.040 0.000 3.103 110 N HA 0.008 4.748 4.740 0.000 0.000 0.305 110 N C 1.259 176.807 175.510 0.064 0.000 1.232 110 N CA -0.031 53.086 53.050 0.111 0.000 1.190 110 N CB -0.503 38.078 38.487 0.157 0.000 1.461 110 N HN 0.236 nan 8.380 nan 0.000 0.538 111 R N 0.148 120.667 120.500 0.030 0.000 2.112 111 R HA -0.162 4.178 4.340 0.000 0.000 0.242 111 R C 1.130 177.457 176.300 0.047 0.000 1.137 111 R CA 1.273 57.387 56.100 0.022 0.000 0.944 111 R CB -0.238 30.076 30.300 0.023 0.000 0.857 111 R HN 0.268 nan 8.270 nan 0.000 0.435 112 L N 1.051 122.315 121.223 0.069 0.000 2.549 112 L HA -0.057 4.283 4.340 0.000 0.000 0.229 112 L C 0.207 177.107 176.870 0.050 0.000 1.158 112 L CA 1.084 55.956 54.840 0.053 0.000 0.842 112 L CB -1.341 40.750 42.059 0.053 0.000 0.952 112 L HN 0.337 nan 8.230 nan 0.000 0.452 113 N N -0.041 118.696 118.700 0.062 0.000 2.727 113 N HA -0.222 4.518 4.740 0.000 0.000 0.249 113 N C 0.188 175.746 175.510 0.080 0.000 1.048 113 N CA 0.257 53.349 53.050 0.070 0.000 0.714 113 N CB -0.470 38.047 38.487 0.051 0.000 0.959 113 N HN 0.477 nan 8.380 nan 0.000 0.544 114 M N -1.555 118.095 119.600 0.082 0.000 2.274 114 M HA 0.391 4.871 4.480 0.000 0.000 0.344 114 M C 0.419 176.817 176.300 0.163 0.000 1.161 114 M CA -0.074 55.274 55.300 0.081 0.000 1.126 114 M CB 1.481 34.100 32.600 0.031 0.000 1.522 114 M HN -0.158 nan 8.290 nan 0.000 0.461 115 E N 1.476 121.782 120.200 0.177 0.000 2.585 115 E HA 0.566 4.916 4.350 0.000 0.000 0.206 115 E C -1.327 175.487 176.600 0.358 0.000 1.007 115 E CA -0.078 56.498 56.400 0.294 0.000 1.028 115 E CB 0.803 30.604 29.700 0.168 0.000 1.087 115 E HN 0.763 nan 8.360 nan 0.000 0.455 116 A N 0.424 123.390 122.820 0.243 0.000 2.508 116 A HA 0.364 4.684 4.320 0.000 0.000 0.297 116 A C -1.249 176.331 177.584 -0.006 0.000 1.036 116 A CA -0.751 51.405 52.037 0.198 0.000 0.957 116 A CB 0.083 19.172 19.000 0.147 0.000 1.428 116 A HN 0.095 nan 8.150 nan 0.000 0.393 117 I N 1.814 122.304 120.570 -0.133 0.000 2.496 117 I HA 0.255 4.425 4.170 0.000 0.000 0.285 117 I C 1.081 177.212 176.117 0.023 0.000 1.080 117 I CA 0.606 61.828 61.300 -0.129 0.000 1.404 117 I CB 0.776 38.660 38.000 -0.193 0.000 1.403 117 I HN 0.784 nan 8.210 nan 0.000 0.539 118 N N 2.879 121.617 118.700 0.063 0.000 2.129 118 N HA 0.091 4.831 4.740 0.000 0.000 0.222 118 N C -0.957 174.653 175.510 0.166 0.000 1.303 118 N CA -0.272 52.837 53.050 0.098 0.000 0.897 118 N CB 0.811 39.346 38.487 0.081 0.000 1.093 118 N HN 0.522 nan 8.380 nan 0.000 0.501 119 Y N 1.633 121.944 120.300 0.019 0.000 2.485 119 Y HA 0.646 5.196 4.550 0.000 0.000 0.345 119 Y C -1.238 174.688 175.900 0.042 0.000 0.998 119 Y CA -0.885 57.234 58.100 0.031 0.000 1.059 119 Y CB 1.253 39.724 38.460 0.018 0.000 1.234 119 Y HN -0.242 nan 8.280 nan 0.000 0.461 120 M N 4.916 124.112 119.600 -0.673 0.000 2.421 120 M HA 0.814 5.294 4.480 0.000 0.000 0.287 120 M C -2.222 173.666 176.300 -0.687 0.000 1.183 120 M CA -0.567 54.436 55.300 -0.494 0.000 0.916 120 M CB 2.149 34.647 32.600 -0.171 0.000 1.701 120 M HN 0.873 nan 8.290 nan 0.000 0.470 121 A N 2.750 125.340 122.820 -0.384 0.000 2.488 121 A HA 0.885 5.206 4.320 0.000 0.000 0.295 121 A C -1.600 175.989 177.584 0.009 0.000 1.045 121 A CA -0.384 51.536 52.037 -0.194 0.000 0.703 121 A CB 1.446 20.364 19.000 -0.137 0.000 1.271 121 A HN 1.080 nan 8.150 nan 0.000 0.400 122 A N 1.565 124.426 122.820 0.068 0.000 2.325 122 A HA 0.857 5.177 4.320 0.000 0.000 0.333 122 A C -0.614 177.078 177.584 0.179 0.000 1.155 122 A CA -0.280 51.860 52.037 0.171 0.000 0.814 122 A CB 1.096 20.229 19.000 0.222 0.000 1.206 122 A HN 0.875 nan 8.150 nan 0.000 0.482 123 D N -0.904 119.634 120.400 0.230 0.000 2.643 123 D HA 0.613 5.253 4.640 0.000 0.000 0.283 123 D C 0.297 176.747 176.300 0.250 0.000 1.242 123 D CA 1.056 55.179 54.000 0.205 0.000 0.863 123 D CB 1.728 42.642 40.800 0.190 0.000 1.382 123 D HN 1.627 nan 8.370 nan 0.000 0.444 124 G N 0.803 109.726 108.800 0.204 0.000 2.568 124 G HA2 -0.157 3.803 3.960 0.000 0.000 0.222 124 G HA3 -0.157 3.803 3.960 0.000 0.000 0.222 124 G C -0.787 174.242 174.900 0.215 0.000 1.321 124 G CA -0.014 45.218 45.100 0.218 0.000 0.893 124 G HN 0.548 nan 8.290 nan 0.000 0.569 125 D N 0.700 121.245 120.400 0.242 0.000 3.057 125 D HA 0.454 5.094 4.640 0.000 0.000 0.246 125 D C -0.545 175.859 176.300 0.174 0.000 1.238 125 D CA 0.525 54.618 54.000 0.155 0.000 0.949 125 D CB 0.042 40.895 40.800 0.089 0.000 1.086 125 D HN 0.326 nan 8.370 nan 0.000 0.487 126 F N 1.274 121.194 119.950 -0.050 0.000 2.585 126 F HA 0.256 4.783 4.527 0.000 0.000 0.319 126 F C -0.833 174.896 175.800 -0.119 0.000 1.165 126 F CA -1.060 56.816 58.000 -0.206 0.000 0.949 126 F CB 1.596 40.379 39.000 -0.361 0.000 1.218 126 F HN -0.301 nan 8.300 nan 0.000 0.453 127 K N 8.150 128.191 120.400 -0.598 0.000 2.316 127 K HA 0.493 4.813 4.320 0.000 0.000 0.267 127 K C -0.595 175.569 176.600 -0.727 0.000 1.025 127 K CA -0.502 55.494 56.287 -0.486 0.000 0.896 127 K CB 0.721 33.057 32.500 -0.273 0.000 1.124 127 K HN 0.739 nan 8.250 nan 0.000 0.451 128 I N 4.874 125.089 120.570 -0.592 0.000 2.648 128 I HA -0.010 4.160 4.170 0.000 0.000 0.284 128 I C 0.498 176.449 176.117 -0.277 0.000 1.153 128 I CA 0.300 61.322 61.300 -0.464 0.000 1.426 128 I CB 0.408 38.278 38.000 -0.216 0.000 1.381 128 I HN 0.473 nan 8.210 nan 0.000 0.571 132 A N 4.388 127.023 122.820 -0.310 0.000 2.413 132 A HA 1.017 5.337 4.320 0.000 0.000 0.307 132 A C -1.461 175.857 177.584 -0.443 0.000 1.087 132 A CA -0.452 51.455 52.037 -0.217 0.000 0.750 132 A CB 1.513 20.464 19.000 -0.081 0.000 1.296 132 A HN 0.755 nan 8.150 nan 0.000 0.423 133 F N 1.443 121.398 119.950 0.008 0.000 2.564 133 F HA 0.332 4.859 4.527 0.000 0.000 0.368 133 F C 0.611 176.418 175.800 0.012 0.000 1.127 133 F CA -0.295 57.713 58.000 0.014 0.000 1.170 133 F CB 1.193 40.203 39.000 0.017 0.000 1.397 133 F HN 0.741 nan 8.300 nan 0.000 0.493 134 E N 0.000 120.266 120.200 0.110 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.446 56.400 0.076 0.000 0.976 134 E CB 0.000 29.721 29.700 0.036 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440