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 2v47_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.744 32.600 0.241 0.000 1.302 2 I N 2.093 122.700 120.570 0.061 0.000 2.404 2 I HA 0.539 4.709 4.170 0.000 0.000 0.293 2 I C -0.291 175.835 176.117 0.016 0.000 0.992 2 I CA 0.058 61.373 61.300 0.026 0.000 1.149 2 I CB 1.687 39.709 38.000 0.038 0.000 1.315 2 I HN 0.760 nan 8.210 nan 0.000 0.446 3 Q N 7.867 127.644 119.800 -0.039 0.000 2.528 3 Q HA 0.665 5.005 4.340 0.000 0.000 0.289 3 Q C -2.993 172.999 176.000 -0.013 0.000 1.091 3 Q CA -2.032 53.742 55.803 -0.048 0.000 0.797 3 Q CB 2.708 31.339 28.738 -0.178 0.000 1.466 3 Q HN 0.273 nan 8.270 nan 0.000 0.436 4 P HA -0.070 nan 4.420 nan 0.000 0.268 4 P C -0.274 177.030 177.300 0.007 0.000 1.204 4 P CA 0.575 63.683 63.100 0.014 0.000 0.768 4 P CB 1.226 32.936 31.700 0.017 0.000 0.842 5 Q N -0.240 119.578 119.800 0.030 0.000 2.523 5 Q HA -0.095 4.245 4.340 0.000 0.000 0.158 5 Q C -0.418 175.617 176.000 0.058 0.000 0.566 5 Q CA 1.489 57.311 55.803 0.033 0.000 1.297 5 Q CB -2.380 26.355 28.738 -0.005 0.000 0.964 5 Q HN 0.547 nan 8.270 nan 0.000 1.099 6 T N 0.253 114.846 114.554 0.065 0.000 2.788 6 T HA 0.392 4.742 4.350 0.000 0.000 0.287 6 T C -0.429 174.415 174.700 0.241 0.000 1.007 6 T CA 0.189 62.346 62.100 0.095 0.000 1.005 6 T CB 0.332 69.231 68.868 0.052 0.000 1.012 6 T HN 0.157 nan 8.240 nan 0.000 0.530 7 Y N 1.694 121.984 120.300 -0.016 0.000 2.863 7 Y HA 0.349 4.899 4.550 0.000 0.000 0.348 7 Y C -0.606 175.288 175.900 -0.010 0.000 1.028 7 Y CA -1.439 56.654 58.100 -0.012 0.000 1.213 7 Y CB -0.006 38.447 38.460 -0.011 0.000 1.120 7 Y HN 0.306 nan 8.280 nan 0.000 0.598 8 L N 2.586 123.801 121.223 -0.014 0.000 2.426 8 L HA 0.117 4.457 4.340 0.000 0.000 0.271 8 L C 0.496 177.318 176.870 -0.080 0.000 1.169 8 L CA -0.026 54.793 54.840 -0.035 0.000 0.836 8 L CB 0.644 42.681 42.059 -0.037 0.000 1.112 8 L HN 0.556 nan 8.230 nan 0.000 0.465 9 E N 2.510 122.686 120.200 -0.040 0.000 2.277 9 E HA 0.467 4.817 4.350 0.000 0.000 0.274 9 E C -1.005 175.574 176.600 -0.036 0.000 1.022 9 E CA -0.681 55.694 56.400 -0.042 0.000 0.853 9 E CB 1.596 31.291 29.700 -0.009 0.000 1.086 9 E HN 0.308 nan 8.360 nan 0.000 0.397 10 V N 1.161 121.054 119.914 -0.034 0.000 2.448 10 V HA 0.830 4.950 4.120 0.000 0.000 0.295 10 V C -0.043 176.070 176.094 0.033 0.000 1.025 10 V CA -0.542 61.752 62.300 -0.011 0.000 0.859 10 V CB 1.189 32.999 31.823 -0.020 0.000 0.988 10 V HN 0.802 nan 8.190 nan 0.000 0.431 11 A N 4.473 127.335 122.820 0.070 0.000 3.095 11 A HA 0.754 5.074 4.320 0.000 0.000 0.301 11 A C -0.279 177.444 177.584 0.233 0.000 1.432 11 A CA -0.167 51.978 52.037 0.179 0.000 1.140 11 A CB -0.811 18.279 19.000 0.149 0.000 1.174 11 A HN 1.176 nan 8.150 nan 0.000 0.546 12 D N -0.644 119.937 120.400 0.302 0.000 2.738 12 D HA -0.030 4.610 4.640 0.000 0.000 0.229 12 D C 0.036 176.476 176.300 0.234 0.000 1.200 12 D CA -0.475 53.656 54.000 0.219 0.000 0.746 12 D CB -0.360 40.474 40.800 0.056 0.000 1.597 12 D HN 0.201 nan 8.370 nan 0.000 0.471 13 N N 0.017 118.853 118.700 0.226 0.000 2.417 13 N HA -0.229 4.511 4.740 0.000 0.000 0.187 13 N C 1.018 176.574 175.510 0.077 0.000 1.027 13 N CA 1.843 55.000 53.050 0.178 0.000 0.891 13 N CB -0.729 37.834 38.487 0.127 0.000 0.956 13 N HN 0.477 nan 8.380 nan 0.000 0.442 14 T N -1.566 113.015 114.554 0.046 0.000 2.996 14 T HA -0.255 4.095 4.350 0.000 0.000 0.248 14 T C 1.469 176.173 174.700 0.006 0.000 1.016 14 T CA 2.449 64.556 62.100 0.012 0.000 1.171 14 T CB -0.911 67.956 68.868 -0.002 0.000 0.811 14 T HN 0.834 nan 8.240 nan 0.000 0.502 15 G N 0.418 109.225 108.800 0.011 0.000 3.246 15 G HA2 0.175 4.135 3.960 0.000 0.000 0.196 15 G HA3 0.175 4.135 3.960 0.000 0.000 0.196 15 G C 0.229 175.122 174.900 -0.013 0.000 2.019 15 G CA -0.069 45.031 45.100 -0.000 0.000 1.385 15 G HN 1.067 nan 8.290 nan 0.000 0.484 16 A N 0.590 123.397 122.820 -0.022 0.000 2.445 16 A HA 0.662 4.982 4.320 0.000 0.000 0.242 16 A C 1.283 178.841 177.584 -0.044 0.000 1.075 16 A CA 0.607 52.622 52.037 -0.038 0.000 0.777 16 A CB 0.430 19.401 19.000 -0.048 0.000 1.013 16 A HN 0.381 nan 8.150 nan 0.000 0.493 17 R N 0.111 120.577 120.500 -0.057 0.000 2.312 17 R HA 0.192 4.532 4.340 0.000 0.000 0.205 17 R C -0.508 175.740 176.300 -0.088 0.000 0.904 17 R CA 0.743 56.804 56.100 -0.064 0.000 1.052 17 R CB -0.041 30.223 30.300 -0.059 0.000 1.014 17 R HN 0.774 nan 8.270 nan 0.000 0.503 18 K N 0.290 120.616 120.400 -0.123 0.000 2.583 18 K HA 0.377 4.697 4.320 0.000 0.000 0.260 18 K C -0.956 175.481 176.600 -0.272 0.000 0.931 18 K CA -0.409 55.752 56.287 -0.209 0.000 0.849 18 K CB 2.331 34.671 32.500 -0.267 0.000 1.347 18 K HN -0.092 nan 8.250 nan 0.000 0.425 19 I N -1.086 119.305 120.570 -0.298 0.000 3.002 19 I HA 0.602 4.772 4.170 0.000 0.000 0.310 19 I C -0.756 175.164 176.117 -0.328 0.000 1.087 19 I CA -1.183 59.961 61.300 -0.260 0.000 1.017 19 I CB 2.188 40.109 38.000 -0.132 0.000 1.226 19 I HN 0.476 nan 8.210 nan 0.000 0.443 20 M N 3.354 122.850 119.600 -0.173 0.000 2.311 20 M HA 0.359 4.839 4.480 0.000 0.000 0.325 20 M C -0.882 175.437 176.300 0.032 0.000 1.061 20 M CA -0.589 54.719 55.300 0.014 0.000 0.957 20 M CB 1.713 34.427 32.600 0.190 0.000 1.646 20 M HN 0.940 nan 8.290 nan 0.000 0.434 21 C N 6.910 126.243 119.300 0.055 0.000 2.709 21 C HA 0.085 4.545 4.460 0.000 0.000 0.388 21 C C 1.770 176.780 174.990 0.033 0.000 1.307 21 C CA -0.516 58.522 59.018 0.033 0.000 1.466 21 C CB -1.461 26.299 27.740 0.034 0.000 2.218 21 C HN 0.877 nan 8.230 nan 0.000 0.599 22 I N 3.550 124.133 120.570 0.023 0.000 2.315 22 I HA 0.012 4.182 4.170 0.000 0.000 0.248 22 I C 1.368 177.498 176.117 0.021 0.000 1.117 22 I CA 1.433 62.746 61.300 0.022 0.000 1.404 22 I CB -0.840 37.169 38.000 0.014 0.000 1.071 22 I HN 0.713 nan 8.210 nan 0.000 0.419 23 R N -1.131 119.382 120.500 0.021 0.000 2.687 23 R HA 0.350 4.690 4.340 0.000 0.000 0.265 23 R C -1.726 174.592 176.300 0.030 0.000 1.048 23 R CA -0.495 55.620 56.100 0.025 0.000 0.884 23 R CB 1.292 31.606 30.300 0.022 0.000 1.258 23 R HN -0.220 nan 8.270 nan 0.000 0.469 24 V N 5.384 125.322 119.914 0.039 0.000 2.364 24 V HA 0.498 4.618 4.120 0.000 0.000 0.272 24 V C -0.694 175.427 176.094 0.045 0.000 1.036 24 V CA -0.559 61.770 62.300 0.049 0.000 0.880 24 V CB 0.964 32.829 31.823 0.071 0.000 0.991 24 V HN 0.739 nan 8.190 nan 0.000 0.460 25 L N 8.330 129.577 121.223 0.041 0.000 2.282 25 L HA 0.521 4.861 4.340 0.000 0.000 0.287 25 L C 0.200 177.093 176.870 0.038 0.000 1.075 25 L CA 0.122 54.984 54.840 0.037 0.000 0.839 25 L CB 0.085 42.165 42.059 0.035 0.000 1.219 25 L HN 0.862 nan 8.230 nan 0.000 0.434 26 K N 1.630 122.050 120.400 0.033 0.000 1.874 26 K HA 0.442 4.762 4.320 0.000 0.000 0.255 26 K C 0.107 176.719 176.600 0.020 0.000 0.748 26 K CA -0.651 55.652 56.287 0.026 0.000 0.571 26 K CB 0.280 32.795 32.500 0.025 0.000 1.921 26 K HN 0.480 nan 8.250 nan 0.000 0.615 27 G N 0.542 109.350 108.800 0.014 0.000 2.855 27 G HA2 -0.109 3.851 3.960 0.000 0.000 0.248 27 G HA3 -0.109 3.851 3.960 0.000 0.000 0.248 27 G C 0.920 175.829 174.900 0.015 0.000 1.243 27 G CA 0.615 45.721 45.100 0.011 0.000 0.881 27 G HN 0.560 nan 8.290 nan 0.000 0.598 28 S N -1.032 114.675 115.700 0.013 0.000 2.440 28 S HA -0.176 4.294 4.470 0.000 0.000 0.238 28 S C 1.164 175.775 174.600 0.018 0.000 1.010 28 S CA 1.371 59.580 58.200 0.014 0.000 0.972 28 S CB -0.310 62.897 63.200 0.011 0.000 0.774 28 S HN 0.843 nan 8.310 nan 0.000 0.501 29 N N 0.758 119.468 118.700 0.018 0.000 2.553 29 N HA 0.533 5.273 4.740 0.000 0.000 0.298 29 N C -0.403 175.124 175.510 0.029 0.000 1.596 29 N CA -0.082 52.982 53.050 0.024 0.000 0.910 29 N CB 0.602 39.100 38.487 0.018 0.000 1.336 29 N HN 0.359 nan 8.380 nan 0.000 0.497 30 A N 0.899 123.740 122.820 0.035 0.000 2.526 30 A HA 0.055 4.375 4.320 0.000 0.000 0.267 30 A C 1.287 178.921 177.584 0.085 0.000 1.095 30 A CA -0.138 51.925 52.037 0.044 0.000 0.775 30 A CB 0.301 19.329 19.000 0.047 0.000 1.036 30 A HN 0.261 nan 8.150 nan 0.000 0.510 31 K N 1.679 122.124 120.400 0.076 0.000 1.963 31 K HA -0.054 4.266 4.320 0.000 0.000 0.216 31 K C 0.330 177.258 176.600 0.547 0.000 1.045 31 K CA 1.683 58.091 56.287 0.201 0.000 0.954 31 K CB -0.397 32.037 32.500 -0.109 0.000 0.732 31 K HN 0.766 nan 8.250 nan 0.000 0.442 32 Y N -1.698 118.609 120.300 0.012 0.000 2.968 32 Y HA 0.648 5.198 4.550 0.000 0.000 0.316 32 Y C -0.417 175.492 175.900 0.015 0.000 1.359 32 Y CA -2.552 55.557 58.100 0.015 0.000 1.107 32 Y CB 0.100 38.568 38.460 0.015 0.000 1.374 32 Y HN 0.071 nan 8.280 nan 0.000 0.621 33 A N -0.129 122.824 122.820 0.221 0.000 2.488 33 A HA 0.619 4.939 4.320 0.000 0.000 0.295 33 A C -0.811 176.832 177.584 0.099 0.000 1.045 33 A CA -0.391 51.716 52.037 0.117 0.000 0.703 33 A CB 1.753 20.806 19.000 0.087 0.000 1.271 33 A HN 0.606 nan 8.150 nan 0.000 0.400 34 T N 0.224 114.820 114.554 0.069 0.000 2.864 34 T HA 0.542 4.892 4.350 0.000 0.000 0.289 34 T C -0.370 174.349 174.700 0.032 0.000 1.082 34 T CA -0.122 62.010 62.100 0.053 0.000 1.009 34 T CB 1.138 70.037 68.868 0.052 0.000 1.234 34 T HN 1.491 nan 8.240 nan 0.000 0.526 35 V N 2.168 122.091 119.914 0.016 0.000 3.225 35 V HA 0.089 4.209 4.120 0.000 0.000 0.278 35 V C 1.234 177.338 176.094 0.016 0.000 1.376 35 V CA 1.231 63.528 62.300 -0.005 0.000 1.406 35 V CB -1.669 30.154 31.823 -0.000 0.000 0.788 35 V HN 1.467 nan 8.190 nan 0.000 0.403 36 G N 3.479 112.303 108.800 0.040 0.000 2.547 36 G HA2 -0.119 3.841 3.960 0.000 0.000 0.226 36 G HA3 -0.119 3.841 3.960 0.000 0.000 0.226 36 G C -0.568 174.412 174.900 0.133 0.000 0.871 36 G CA 0.122 45.295 45.100 0.121 0.000 1.142 36 G HN 0.933 nan 8.290 nan 0.000 0.362 37 D N -0.102 120.395 120.400 0.162 0.000 2.655 37 D HA 0.396 5.036 4.640 0.000 0.000 0.229 37 D C 0.408 176.790 176.300 0.136 0.000 1.229 37 D CA -0.418 53.664 54.000 0.137 0.000 0.807 37 D CB 2.293 43.140 40.800 0.078 0.000 1.514 37 D HN 0.375 nan 8.370 nan 0.000 0.444 38 V N 2.209 122.202 119.914 0.131 0.000 2.655 38 V HA 0.341 4.461 4.120 0.000 0.000 0.300 38 V C 0.684 176.811 176.094 0.055 0.000 1.044 38 V CA 0.115 62.471 62.300 0.092 0.000 1.095 38 V CB 0.541 32.417 31.823 0.087 0.000 0.952 38 V HN 0.481 nan 8.190 nan 0.000 0.485 39 I N 4.149 124.738 120.570 0.031 0.000 2.735 39 I HA 0.381 4.551 4.170 0.000 0.000 0.287 39 I C -1.005 175.117 176.117 0.008 0.000 1.452 39 I CA -0.440 60.874 61.300 0.023 0.000 1.061 39 I CB 1.887 39.902 38.000 0.025 0.000 1.383 39 I HN 0.370 nan 8.210 nan 0.000 0.425 40 V N 6.672 126.591 119.914 0.009 0.000 2.834 40 V HA 0.916 5.036 4.120 0.000 0.000 0.301 40 V C 0.502 176.596 176.094 -0.001 0.000 1.066 40 V CA 0.478 62.779 62.300 0.001 0.000 1.052 40 V CB 1.357 33.183 31.823 0.005 0.000 1.021 40 V HN 0.906 nan 8.190 nan 0.000 0.480 41 A N 3.003 125.817 122.820 -0.009 0.000 2.601 41 A HA 0.754 5.074 4.320 0.000 0.000 0.291 41 A C -0.779 176.793 177.584 -0.019 0.000 1.075 41 A CA -0.352 51.678 52.037 -0.013 0.000 0.671 41 A CB 1.829 20.813 19.000 -0.026 0.000 1.277 41 A HN 0.771 nan 8.150 nan 0.000 0.417 42 S N -0.028 115.660 115.700 -0.021 0.000 2.472 42 S HA 0.505 4.975 4.470 0.000 0.000 0.303 42 S C -0.337 174.233 174.600 -0.051 0.000 1.099 42 S CA -0.410 57.777 58.200 -0.023 0.000 1.077 42 S CB 1.100 64.297 63.200 -0.004 0.000 1.031 42 S HN 1.298 nan 8.310 nan 0.000 0.487 43 V N 7.177 127.061 119.914 -0.051 0.000 2.220 43 V HA 0.068 4.188 4.120 0.000 0.000 0.236 43 V C 1.427 177.478 176.094 -0.072 0.000 1.314 43 V CA 0.116 62.374 62.300 -0.071 0.000 1.349 43 V CB -0.739 31.054 31.823 -0.051 0.000 1.428 43 V HN 0.772 nan 8.190 nan 0.000 0.495 44 K N 3.016 123.351 120.400 -0.108 0.000 2.589 44 K HA -0.111 4.209 4.320 0.000 0.000 0.195 44 K C 0.563 177.135 176.600 -0.047 0.000 1.042 44 K CA 0.614 56.863 56.287 -0.064 0.000 0.940 44 K CB -0.363 32.094 32.500 -0.072 0.000 0.776 44 K HN 1.062 nan 8.250 nan 0.000 0.487 45 E N -3.495 116.666 120.200 -0.066 0.000 2.720 45 E HA 0.485 4.835 4.350 0.000 0.000 0.298 45 E C -1.461 175.108 176.600 -0.052 0.000 1.150 45 E CA -0.479 55.896 56.400 -0.042 0.000 0.921 45 E CB 0.074 29.757 29.700 -0.029 0.000 1.164 45 E HN -0.060 nan 8.360 nan 0.000 0.447 46 A N 2.232 125.031 122.820 -0.035 0.000 2.548 46 A HA 0.900 5.220 4.320 0.000 0.000 0.282 46 A C -1.134 176.434 177.584 -0.026 0.000 1.288 46 A CA -0.889 51.128 52.037 -0.034 0.000 0.748 46 A CB 0.906 19.889 19.000 -0.029 0.000 1.339 46 A HN 0.614 nan 8.150 nan 0.000 0.475 47 I N 0.063 120.619 120.570 -0.023 0.000 2.822 47 I HA 0.372 4.542 4.170 0.000 0.000 0.312 47 I C -1.405 174.704 176.117 -0.014 0.000 1.011 47 I CA -2.073 59.215 61.300 -0.019 0.000 1.105 47 I CB 2.041 40.029 38.000 -0.020 0.000 1.291 47 I HN 0.562 nan 8.210 nan 0.000 0.474 48 P HA -0.179 nan 4.420 nan 0.000 0.217 48 P C -0.206 177.090 177.300 -0.006 0.000 0.876 48 P CA 1.204 64.299 63.100 -0.008 0.000 1.034 48 P CB 0.103 31.799 31.700 -0.007 0.000 0.655 49 R N 0.642 121.140 120.500 -0.004 0.000 4.902 49 R HA 0.313 4.653 4.340 0.000 0.000 0.201 49 R C 0.788 177.087 176.300 -0.002 0.000 2.020 49 R CA -0.007 56.091 56.100 -0.003 0.000 1.674 49 R CB -1.451 28.848 30.300 -0.001 0.000 1.349 49 R HN 0.268 nan 8.270 nan 0.000 0.813 50 G N -0.599 108.198 108.800 -0.005 0.000 2.557 50 G HA2 0.410 4.370 3.960 0.000 0.000 0.292 50 G HA3 0.410 4.370 3.960 0.000 0.000 0.292 50 G C 0.269 175.166 174.900 -0.006 0.000 1.237 50 G CA -0.168 44.929 45.100 -0.004 0.000 0.978 50 G HN 0.314 nan 8.290 nan 0.000 0.498 51 A N -1.122 121.694 122.820 -0.007 0.000 2.387 51 A HA 0.517 4.837 4.320 0.000 0.000 0.234 51 A C 0.035 177.612 177.584 -0.013 0.000 1.253 51 A CA 0.082 52.113 52.037 -0.009 0.000 0.894 51 A CB 0.188 19.182 19.000 -0.009 0.000 0.963 51 A HN 0.706 nan 8.150 nan 0.000 0.508 52 V N 1.247 121.153 119.914 -0.014 0.000 2.501 52 V HA 0.177 4.297 4.120 0.000 0.000 0.277 52 V C -0.532 175.551 176.094 -0.018 0.000 1.004 52 V CA -1.076 61.214 62.300 -0.018 0.000 0.862 52 V CB 0.949 32.759 31.823 -0.022 0.000 1.035 52 V HN 0.381 nan 8.190 nan 0.000 0.448 53 K N 2.456 122.847 120.400 -0.015 0.000 2.382 53 K HA 0.262 4.582 4.320 0.000 0.000 0.275 53 K C 0.330 176.919 176.600 -0.017 0.000 1.009 53 K CA -0.232 56.047 56.287 -0.014 0.000 0.970 53 K CB 1.119 33.613 32.500 -0.011 0.000 0.934 53 K HN 0.648 nan 8.250 nan 0.000 0.479 54 E N 0.859 121.049 120.200 -0.016 0.000 2.534 54 E HA -0.039 4.311 4.350 0.000 0.000 0.264 54 E C 0.357 176.948 176.600 -0.015 0.000 0.981 54 E CA 0.613 57.002 56.400 -0.019 0.000 0.948 54 E CB 0.105 29.797 29.700 -0.013 0.000 0.934 54 E HN 0.759 nan 8.360 nan 0.000 0.459 55 G N 3.095 111.884 108.800 -0.017 0.000 2.883 55 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 55 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 55 G C -1.027 173.866 174.900 -0.012 0.000 0.908 55 G CA -0.242 44.851 45.100 -0.011 0.000 0.978 55 G HN 0.523 nan 8.290 nan 0.000 0.365 56 D N -0.131 120.260 120.400 -0.015 0.000 2.706 56 D HA 0.375 5.015 4.640 0.000 0.000 0.225 56 D C -0.096 176.195 176.300 -0.014 0.000 1.241 56 D CA -0.385 53.606 54.000 -0.014 0.000 0.784 56 D CB 2.002 42.791 40.800 -0.018 0.000 1.521 56 D HN 0.421 nan 8.370 nan 0.000 0.461 57 V N 1.664 121.571 119.914 -0.011 0.000 2.432 57 V HA 0.541 4.661 4.120 0.000 0.000 0.271 57 V C 0.397 176.482 176.094 -0.014 0.000 1.046 57 V CA -0.274 62.021 62.300 -0.010 0.000 0.945 57 V CB 0.819 32.639 31.823 -0.006 0.000 0.992 57 V HN 0.425 nan 8.190 nan 0.000 0.471 58 V N 2.681 122.585 119.914 -0.017 0.000 3.188 58 V HA 0.736 4.856 4.120 0.000 0.000 0.305 58 V C -0.715 175.365 176.094 -0.024 0.000 1.232 58 V CA -1.303 60.983 62.300 -0.023 0.000 1.043 58 V CB 2.338 34.143 31.823 -0.030 0.000 1.068 58 V HN 0.547 nan 8.190 nan 0.000 0.439 59 K N 0.971 121.353 120.400 -0.030 0.000 2.090 59 K HA 0.975 5.295 4.320 0.000 0.000 0.249 59 K C -0.081 176.489 176.600 -0.050 0.000 0.995 59 K CA 0.074 56.341 56.287 -0.033 0.000 0.914 59 K CB 1.758 34.235 32.500 -0.038 0.000 1.057 59 K HN 1.491 nan 8.250 nan 0.000 0.462 60 A N -0.284 122.504 122.820 -0.053 0.000 2.483 60 A HA 0.535 4.855 4.320 0.000 0.000 0.294 60 A C -1.757 175.789 177.584 -0.065 0.000 1.077 60 A CA -0.608 51.387 52.037 -0.070 0.000 0.633 60 A CB 1.180 20.150 19.000 -0.050 0.000 1.318 60 A HN 0.362 nan 8.150 nan 0.000 0.455 61 V N 0.528 120.400 119.914 -0.071 0.000 2.789 61 V HA 0.644 4.764 4.120 0.000 0.000 0.311 61 V C -0.265 175.835 176.094 0.010 0.000 1.073 61 V CA -0.511 61.780 62.300 -0.015 0.000 0.921 61 V CB 1.758 33.528 31.823 -0.089 0.000 1.009 61 V HN 1.168 nan 8.190 nan 0.000 0.426 62 V N 6.021 125.962 119.914 0.046 0.000 3.237 62 V HA 0.254 4.374 4.120 0.000 0.000 0.305 62 V C 1.170 177.259 176.094 -0.007 0.000 1.096 62 V CA 1.104 63.410 62.300 0.010 0.000 1.130 62 V CB 1.286 33.120 31.823 0.018 0.000 1.048 62 V HN 1.248 nan 8.190 nan 0.000 0.484 63 V N -0.881 118.988 119.914 -0.074 0.000 3.113 63 V HA 0.420 4.540 4.120 0.000 0.000 0.252 63 V C 0.421 176.329 176.094 -0.311 0.000 1.681 63 V CA -0.197 62.032 62.300 -0.120 0.000 1.042 63 V CB 0.154 31.927 31.823 -0.084 0.000 0.922 63 V HN 0.764 nan 8.190 nan 0.000 0.407 64 R N 2.515 122.792 120.500 -0.372 0.000 3.033 64 R HA 0.377 4.717 4.340 0.000 0.000 0.236 64 R C 0.108 176.191 176.300 -0.362 0.000 1.774 64 R CA 0.561 56.205 56.100 -0.761 0.000 1.401 64 R CB 1.368 31.209 30.300 -0.766 0.000 1.539 64 R HN 0.655 nan 8.270 nan 0.000 0.618 65 T N -1.823 112.601 114.554 -0.216 0.000 2.667 65 T HA 0.064 4.414 4.350 0.000 0.000 0.305 65 T C 1.206 175.941 174.700 0.058 0.000 1.022 65 T CA 0.011 62.089 62.100 -0.038 0.000 0.995 65 T CB 1.309 70.183 68.868 0.009 0.000 1.026 65 T HN 0.280 nan 8.240 nan 0.000 0.527 66 K N 0.200 120.647 120.400 0.078 0.000 2.214 66 K HA 0.229 4.549 4.320 0.000 0.000 0.201 66 K C 0.862 177.527 176.600 0.109 0.000 1.049 66 K CA 0.579 56.930 56.287 0.107 0.000 0.978 66 K CB -0.207 32.337 32.500 0.074 0.000 0.842 66 K HN 0.598 nan 8.250 nan 0.000 0.474 67 K N 3.490 123.944 120.400 0.090 0.000 2.294 67 K HA -0.016 4.304 4.320 0.000 0.000 0.288 67 K C -0.772 175.886 176.600 0.097 0.000 1.072 67 K CA -0.147 56.191 56.287 0.085 0.000 0.960 67 K CB -0.103 32.446 32.500 0.082 0.000 1.043 67 K HN 0.206 nan 8.250 nan 0.000 0.455 68 E N 3.718 123.975 120.200 0.095 0.000 3.048 68 E HA -0.184 4.166 4.350 0.000 0.000 0.280 68 E C -0.638 176.014 176.600 0.086 0.000 0.905 68 E CA 0.654 57.110 56.400 0.094 0.000 0.977 68 E CB -0.108 29.628 29.700 0.060 0.000 0.954 68 E HN 0.383 nan 8.360 nan 0.000 0.500 69 I N 1.728 122.356 120.570 0.096 0.000 2.377 69 I HA 0.293 4.463 4.170 0.000 0.000 0.293 69 I C 0.523 176.673 176.117 0.055 0.000 0.987 69 I CA -0.820 60.525 61.300 0.075 0.000 1.185 69 I CB 1.149 39.200 38.000 0.084 0.000 1.341 69 I HN 0.261 nan 8.210 nan 0.000 0.455 70 K N 5.623 126.047 120.400 0.039 0.000 2.339 70 K HA 0.386 4.706 4.320 0.000 0.000 0.286 70 K C -0.186 176.429 176.600 0.025 0.000 1.050 70 K CA -0.650 55.654 56.287 0.028 0.000 0.956 70 K CB 0.679 33.191 32.500 0.020 0.000 0.990 70 K HN 0.368 nan 8.250 nan 0.000 0.475 71 R N 3.158 123.671 120.500 0.022 0.000 2.457 71 R HA 0.133 4.473 4.340 0.000 0.000 0.284 71 R C -1.535 174.772 176.300 0.011 0.000 1.024 71 R CA -2.226 53.885 56.100 0.018 0.000 1.025 71 R CB 0.437 30.749 30.300 0.020 0.000 1.063 71 R HN 0.496 nan 8.270 nan 0.000 0.493 72 P HA -0.208 nan 4.420 nan 0.000 0.216 72 P C 0.418 177.720 177.300 0.003 0.000 1.150 72 P CA 1.564 64.666 63.100 0.003 0.000 0.843 72 P CB 0.155 31.856 31.700 0.001 0.000 0.787 73 D N -1.365 119.037 120.400 0.004 0.000 2.348 73 D HA 0.040 4.680 4.640 0.000 0.000 0.216 73 D C 1.483 177.786 176.300 0.004 0.000 0.970 73 D CA 1.130 55.132 54.000 0.004 0.000 0.889 73 D CB -0.776 40.027 40.800 0.004 0.000 0.912 73 D HN 0.301 nan 8.370 nan 0.000 0.524 74 G N -0.499 108.304 108.800 0.005 0.000 2.176 74 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 74 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 74 G C 0.442 175.346 174.900 0.006 0.000 0.986 74 G CA 0.369 45.472 45.100 0.005 0.000 0.643 74 G HN 0.872 nan 8.290 nan 0.000 0.522 75 S N -0.304 115.400 115.700 0.007 0.000 2.713 75 S HA 0.941 5.411 4.470 0.000 0.000 0.277 75 S C 0.164 174.770 174.600 0.010 0.000 1.168 75 S CA 0.645 58.848 58.200 0.006 0.000 0.994 75 S CB 2.334 65.537 63.200 0.004 0.000 1.054 75 S HN 2.050 nan 8.310 nan 0.000 0.555 76 A N -0.158 122.667 122.820 0.009 0.000 2.572 76 A HA 0.777 5.097 4.320 0.000 0.000 0.295 76 A C -1.438 176.152 177.584 0.011 0.000 1.072 76 A CA -0.637 51.410 52.037 0.017 0.000 0.691 76 A CB 1.326 20.336 19.000 0.017 0.000 1.291 76 A HN 1.096 nan 8.150 nan 0.000 0.404 77 I N 0.444 121.032 120.570 0.030 0.000 2.512 77 I HA 0.680 4.850 4.170 0.000 0.000 0.287 77 I C -0.538 175.611 176.117 0.054 0.000 1.069 77 I CA -0.390 60.919 61.300 0.014 0.000 1.056 77 I CB 1.683 39.708 38.000 0.041 0.000 1.229 77 I HN 0.700 nan 8.210 nan 0.000 0.429 78 R N 5.524 126.016 120.500 -0.013 0.000 2.480 78 R HA 0.565 4.905 4.340 0.000 0.000 0.306 78 R C -0.862 175.413 176.300 -0.041 0.000 0.958 78 R CA -0.347 55.781 56.100 0.047 0.000 0.861 78 R CB 1.029 31.346 30.300 0.029 0.000 1.171 78 R HN 0.534 nan 8.270 nan 0.000 0.445 79 F N 1.359 121.323 119.950 0.024 0.000 2.381 79 F HA 0.225 4.752 4.527 0.000 0.000 0.244 79 F C 1.001 176.815 175.800 0.023 0.000 1.263 79 F CA 0.744 58.759 58.000 0.025 0.000 1.004 79 F CB 0.383 39.400 39.000 0.029 0.000 1.025 79 F HN 0.595 nan 8.300 nan 0.000 0.595 80 D N -1.863 118.708 120.400 0.285 0.000 2.715 80 D HA 0.098 4.738 4.640 0.000 0.000 0.418 80 D C -1.989 174.386 176.300 0.125 0.000 1.290 80 D CA 0.175 54.264 54.000 0.149 0.000 1.005 80 D CB 0.238 41.105 40.800 0.113 0.000 1.631 80 D HN 0.474 nan 8.370 nan 0.000 0.375 81 D N -0.113 120.368 120.400 0.136 0.000 2.211 81 D HA -0.039 4.601 4.640 0.000 0.000 0.130 81 D C -1.368 174.965 176.300 0.054 0.000 1.065 81 D CA -0.569 53.481 54.000 0.084 0.000 1.156 81 D CB -0.724 40.119 40.800 0.072 0.000 2.851 81 D HN -0.125 nan 8.370 nan 0.000 0.616 82 N N 1.064 119.790 118.700 0.043 0.000 2.315 82 N HA 0.405 5.145 4.740 0.000 0.000 0.270 82 N C -0.184 175.325 175.510 -0.001 0.000 1.329 82 N CA 0.580 53.638 53.050 0.014 0.000 0.860 82 N CB 0.871 39.374 38.487 0.026 0.000 1.095 82 N HN 0.693 nan 8.380 nan 0.000 0.487 83 A N 0.727 123.525 122.820 -0.036 0.000 2.569 83 A HA 0.967 5.287 4.320 0.000 0.000 0.290 83 A C -1.033 176.519 177.584 -0.053 0.000 1.136 83 A CA -0.202 51.812 52.037 -0.037 0.000 0.710 83 A CB 1.558 20.542 19.000 -0.026 0.000 1.303 83 A HN 0.773 nan 8.150 nan 0.000 0.413 84 A N -0.839 121.957 122.820 -0.040 0.000 2.524 84 A HA 0.833 5.153 4.320 0.000 0.000 0.303 84 A C -1.455 176.109 177.584 -0.034 0.000 1.195 84 A CA -0.274 51.739 52.037 -0.040 0.000 0.651 84 A CB 0.487 19.466 19.000 -0.035 0.000 1.323 84 A HN 1.667 nan 8.150 nan 0.000 0.479 85 V N -0.137 119.750 119.914 -0.045 0.000 3.001 85 V HA 0.543 4.663 4.120 0.000 0.000 0.314 85 V C -1.306 174.742 176.094 -0.077 0.000 1.099 85 V CA -0.444 61.824 62.300 -0.054 0.000 0.989 85 V CB 1.862 33.646 31.823 -0.066 0.000 1.040 85 V HN 0.637 nan 8.190 nan 0.000 0.434 86 I N 3.574 124.098 120.570 -0.077 0.000 2.321 86 I HA 0.384 4.554 4.170 0.000 0.000 0.291 86 I C -0.018 176.030 176.117 -0.116 0.000 0.998 86 I CA 0.037 61.287 61.300 -0.084 0.000 1.227 86 I CB 0.871 38.835 38.000 -0.059 0.000 1.368 86 I HN 0.258 nan 8.210 nan 0.000 0.466 87 I N 5.914 126.400 120.570 -0.140 0.000 2.918 87 I HA 0.355 4.525 4.170 0.000 0.000 0.316 87 I C 0.049 176.102 176.117 -0.107 0.000 1.001 87 I CA -0.403 60.794 61.300 -0.173 0.000 1.142 87 I CB 1.550 39.400 38.000 -0.250 0.000 1.356 87 I HN 0.760 nan 8.210 nan 0.000 0.524 88 N N 1.983 120.626 118.700 -0.095 0.000 2.362 88 N HA 0.185 4.925 4.740 0.000 0.000 0.299 88 N C 0.178 175.660 175.510 -0.047 0.000 1.170 88 N CA -0.427 52.587 53.050 -0.059 0.000 0.825 88 N CB 0.601 39.058 38.487 -0.049 0.000 1.299 88 N HN 0.336 nan 8.380 nan 0.000 0.502 89 N N 0.623 119.305 118.700 -0.030 0.000 2.036 89 N HA -0.231 4.509 4.740 0.000 0.000 0.199 89 N C 0.696 176.198 175.510 -0.013 0.000 1.036 89 N CA 1.914 54.953 53.050 -0.018 0.000 0.870 89 N CB -0.300 38.181 38.487 -0.011 0.000 1.055 89 N HN 0.663 nan 8.380 nan 0.000 0.436 90 Q N 0.381 120.173 119.800 -0.014 0.000 2.476 90 Q HA 0.032 4.372 4.340 0.000 0.000 0.215 90 Q C -0.302 175.693 176.000 -0.009 0.000 0.966 90 Q CA -0.018 55.782 55.803 -0.006 0.000 0.976 90 Q CB 0.091 28.825 28.738 -0.006 0.000 0.988 90 Q HN 0.281 nan 8.270 nan 0.000 0.526 91 L N 0.867 122.076 121.223 -0.024 0.000 3.608 91 L HA -0.226 4.114 4.340 0.000 0.000 0.422 91 L C -0.873 175.944 176.870 -0.089 0.000 1.260 91 L CA 1.385 56.196 54.840 -0.049 0.000 0.889 91 L CB -1.586 40.486 42.059 0.021 0.000 1.821 91 L HN 0.414 nan 8.230 nan 0.000 0.884 92 E N 1.091 121.235 120.200 -0.093 0.000 2.272 92 E HA 0.426 4.776 4.350 0.000 0.000 0.269 92 E C -2.215 174.320 176.600 -0.109 0.000 0.877 92 E CA -1.790 54.553 56.400 -0.095 0.000 0.755 92 E CB 2.091 31.761 29.700 -0.051 0.000 1.192 92 E HN 0.037 nan 8.360 nan 0.000 0.422 93 P HA 0.057 nan 4.420 nan 0.000 0.271 93 P C -0.104 177.154 177.300 -0.071 0.000 1.233 93 P CA 0.045 63.079 63.100 -0.109 0.000 0.764 93 P CB 0.555 32.186 31.700 -0.114 0.000 0.825 94 R N 2.195 122.659 120.500 -0.060 0.000 2.346 94 R HA 0.097 4.437 4.340 0.000 0.000 0.208 94 R C 1.402 177.682 176.300 -0.034 0.000 1.052 94 R CA 0.077 56.152 56.100 -0.041 0.000 1.116 94 R CB -0.180 30.099 30.300 -0.035 0.000 1.003 94 R HN 0.574 nan 8.270 nan 0.000 0.482 95 G N -1.012 107.764 108.800 -0.041 0.000 2.543 95 G HA2 0.207 4.168 3.960 0.000 0.000 0.290 95 G HA3 0.207 4.168 3.960 0.000 0.000 0.290 95 G C 0.529 175.407 174.900 -0.037 0.000 1.310 95 G CA 0.013 45.093 45.100 -0.033 0.000 1.025 95 G HN 0.228 nan 8.290 nan 0.000 0.502 96 T N -3.926 110.604 114.554 -0.041 0.000 3.328 96 T HA 0.383 4.733 4.350 0.000 0.000 0.297 96 T C 0.532 175.188 174.700 -0.074 0.000 0.882 96 T CA -0.341 61.731 62.100 -0.046 0.000 0.906 96 T CB 0.386 69.236 68.868 -0.030 0.000 1.210 96 T HN 0.465 nan 8.240 nan 0.000 0.631 97 R N -0.033 120.406 120.500 -0.101 0.000 2.909 97 R HA 0.910 5.250 4.340 0.000 0.000 0.262 97 R C -1.679 174.487 176.300 -0.224 0.000 1.095 97 R CA -0.607 55.371 56.100 -0.203 0.000 0.965 97 R CB 1.268 31.412 30.300 -0.261 0.000 1.300 97 R HN 0.294 nan 8.270 nan 0.000 0.442 98 V N 0.129 119.790 119.914 -0.422 0.000 3.234 98 V HA 0.660 4.780 4.120 0.000 0.000 0.280 98 V C -1.981 173.798 176.094 -0.526 0.000 1.580 98 V CA -0.714 61.419 62.300 -0.279 0.000 1.032 98 V CB 2.360 34.102 31.823 -0.136 0.000 1.203 98 V HN 0.560 nan 8.190 nan 0.000 0.459 99 F N 2.678 122.629 119.950 0.003 0.000 2.603 99 F HA 0.938 5.465 4.527 0.000 0.000 0.317 99 F C 0.861 176.678 175.800 0.027 0.000 1.066 99 F CA 0.489 58.497 58.000 0.013 0.000 0.941 99 F CB 2.092 41.098 39.000 0.009 0.000 1.291 99 F HN 1.302 nan 8.300 nan 0.000 0.472 100 G N 1.772 110.727 108.800 0.257 0.000 2.692 100 G HA2 -0.174 3.786 3.960 0.000 0.000 0.248 100 G HA3 -0.174 3.786 3.960 0.000 0.000 0.248 100 G C -2.877 172.118 174.900 0.158 0.000 1.340 100 G CA -1.032 44.179 45.100 0.186 0.000 0.896 100 G HN 0.489 nan 8.290 nan 0.000 0.570 101 P HA 0.582 nan 4.420 nan 0.000 0.312 101 P C -0.017 177.401 177.300 0.198 0.000 1.307 101 P CA 0.995 64.257 63.100 0.270 0.000 0.738 101 P CB 0.447 32.435 31.700 0.480 0.000 1.422 102 V N -7.176 112.887 119.914 0.248 0.000 2.801 102 V HA 0.563 4.683 4.120 0.000 0.000 0.264 102 V C -1.387 174.803 176.094 0.160 0.000 1.843 102 V CA -1.226 61.102 62.300 0.048 0.000 0.878 102 V CB 0.232 32.065 31.823 0.016 0.000 1.380 102 V HN 0.673 nan 8.190 nan 0.000 0.425 103 A N 2.621 125.487 122.820 0.077 0.000 2.310 103 A HA 0.773 5.093 4.320 0.000 0.000 0.299 103 A C 1.196 178.823 177.584 0.070 0.000 1.147 103 A CA -0.186 51.927 52.037 0.126 0.000 0.818 103 A CB 0.857 19.933 19.000 0.128 0.000 1.096 103 A HN 1.441 nan 8.150 nan 0.000 0.495 104 R N 0.982 121.523 120.500 0.068 0.000 2.211 104 R HA -0.190 4.150 4.340 0.000 0.000 0.240 104 R C 0.263 176.573 176.300 0.015 0.000 1.144 104 R CA 1.883 58.006 56.100 0.039 0.000 0.992 104 R CB -0.397 29.923 30.300 0.033 0.000 0.869 104 R HN 0.704 nan 8.270 nan 0.000 0.462 105 E N 1.408 121.618 120.200 0.016 0.000 2.333 105 E HA -0.111 4.239 4.350 0.000 0.000 0.200 105 E C 1.795 178.369 176.600 -0.043 0.000 1.010 105 E CA 0.810 57.202 56.400 -0.013 0.000 0.841 105 E CB -0.225 29.474 29.700 -0.002 0.000 0.757 105 E HN 0.398 nan 8.360 nan 0.000 0.508 106 L N -0.209 121.008 121.223 -0.010 0.000 2.093 106 L HA -0.132 4.208 4.340 0.000 0.000 0.208 106 L C 2.548 179.388 176.870 -0.049 0.000 1.085 106 L CA 1.162 56.004 54.840 0.003 0.000 0.755 106 L CB -0.163 41.943 42.059 0.078 0.000 0.904 106 L HN 0.064 nan 8.230 nan 0.000 0.435 107 R N -0.103 120.382 120.500 -0.026 0.000 2.093 107 R HA -0.109 4.231 4.340 0.000 0.000 0.224 107 R C 2.025 178.281 176.300 -0.073 0.000 1.101 107 R CA 0.879 56.960 56.100 -0.032 0.000 0.979 107 R CB 0.089 30.385 30.300 -0.007 0.000 0.877 107 R HN 0.391 nan 8.270 nan 0.000 0.441 108 E N 0.560 120.716 120.200 -0.073 0.000 2.002 108 E HA -0.228 4.122 4.350 0.000 0.000 0.205 108 E C 1.888 178.402 176.600 -0.144 0.000 1.020 108 E CA 1.284 57.634 56.400 -0.083 0.000 0.856 108 E CB -0.049 29.612 29.700 -0.065 0.000 0.788 108 E HN 0.111 nan 8.360 nan 0.000 0.477 109 K N -0.654 119.622 120.400 -0.207 0.000 2.013 109 K HA -0.189 4.131 4.320 0.000 0.000 0.225 109 K C 1.394 177.744 176.600 -0.417 0.000 1.056 109 K CA 1.720 57.804 56.287 -0.338 0.000 0.971 109 K CB -0.610 31.595 32.500 -0.493 0.000 0.731 109 K HN 0.477 nan 8.250 nan 0.000 0.450 110 G N 0.069 108.540 108.800 -0.547 0.000 2.556 110 G HA2 0.104 4.064 3.960 0.000 0.000 0.231 110 G HA3 0.104 4.064 3.960 0.000 0.000 0.231 110 G C -0.854 173.907 174.900 -0.232 0.000 1.687 110 G CA -0.747 44.138 45.100 -0.359 0.000 0.917 110 G HN 0.053 nan 8.290 nan 0.000 0.492 111 F N 1.258 121.203 119.950 -0.007 0.000 2.550 111 F HA 0.512 5.039 4.527 0.000 0.000 0.348 111 F C 1.583 177.377 175.800 -0.010 0.000 1.219 111 F CA -1.655 56.339 58.000 -0.010 0.000 1.203 111 F CB 0.339 39.331 39.000 -0.013 0.000 1.436 111 F HN 0.144 nan 8.300 nan 0.000 0.541 112 M N 0.496 120.193 119.600 0.162 0.000 3.231 112 M HA -0.280 4.200 4.480 0.000 0.000 0.286 112 M C 2.275 178.617 176.300 0.069 0.000 1.056 112 M CA 1.982 57.333 55.300 0.086 0.000 1.066 112 M CB -0.292 32.341 32.600 0.056 0.000 1.191 112 M HN 0.347 nan 8.290 nan 0.000 0.569 113 K N 0.180 120.608 120.400 0.047 0.000 2.056 113 K HA -0.291 4.029 4.320 0.000 0.000 0.225 113 K C 1.608 178.217 176.600 0.015 0.000 1.053 113 K CA 2.485 58.782 56.287 0.018 0.000 0.966 113 K CB -1.023 31.477 32.500 0.001 0.000 0.735 113 K HN 0.217 nan 8.250 nan 0.000 0.455 114 I N 0.724 121.308 120.570 0.024 0.000 2.094 114 I HA -0.376 3.794 4.170 0.000 0.000 0.236 114 I C 2.452 178.583 176.117 0.024 0.000 1.016 114 I CA 1.814 63.124 61.300 0.016 0.000 1.294 114 I CB -1.301 36.730 38.000 0.052 0.000 1.006 114 I HN 0.046 nan 8.210 nan 0.000 0.397 115 V N 0.070 120.016 119.914 0.054 0.000 2.343 115 V HA -0.259 3.861 4.120 0.000 0.000 0.247 115 V C 2.511 178.619 176.094 0.024 0.000 1.051 115 V CA 2.033 64.359 62.300 0.042 0.000 1.036 115 V CB -1.889 29.965 31.823 0.052 0.000 0.654 115 V HN 0.635 nan 8.190 nan 0.000 0.451 116 S N 1.866 117.578 115.700 0.020 0.000 2.370 116 S HA -0.144 4.326 4.470 0.000 0.000 0.226 116 S C 1.955 176.552 174.600 -0.006 0.000 1.033 116 S CA 1.897 60.102 58.200 0.008 0.000 1.011 116 S CB -0.958 62.246 63.200 0.008 0.000 0.852 116 S HN 0.588 nan 8.310 nan 0.000 0.457 117 L N 1.456 122.669 121.223 -0.017 0.000 2.275 117 L HA 0.168 4.508 4.340 0.000 0.000 0.215 117 L C 1.559 178.399 176.870 -0.050 0.000 1.119 117 L CA 0.394 55.209 54.840 -0.042 0.000 0.790 117 L CB -1.235 40.788 42.059 -0.059 0.000 0.919 117 L HN 0.354 nan 8.230 nan 0.000 0.443 118 A N 1.959 124.764 122.820 -0.025 0.000 2.515 118 A HA 0.170 4.490 4.320 0.000 0.000 0.263 118 A C -1.041 176.540 177.584 -0.004 0.000 1.096 118 A CA -0.915 51.114 52.037 -0.013 0.000 0.769 118 A CB -0.281 18.730 19.000 0.018 0.000 1.040 118 A HN 0.083 nan 8.150 nan 0.000 0.505 119 P HA -0.017 nan 4.420 nan 0.000 0.236 119 P C -0.146 177.169 177.300 0.025 0.000 1.172 119 P CA 1.009 64.110 63.100 0.001 0.000 0.759 119 P CB 0.162 31.861 31.700 -0.002 0.000 0.843 120 E N -0.734 119.490 120.200 0.040 0.000 3.397 120 E HA 0.234 4.584 4.350 0.000 0.000 0.380 120 E C -1.812 174.835 176.600 0.079 0.000 0.989 120 E CA -0.345 56.086 56.400 0.053 0.000 0.783 120 E CB 0.525 30.259 29.700 0.058 0.000 1.334 120 E HN -0.301 nan 8.360 nan 0.000 0.457 121 V N 4.824 124.778 119.914 0.068 0.000 2.459 121 V HA 0.725 4.845 4.120 0.000 0.000 0.295 121 V C -0.266 175.881 176.094 0.088 0.000 1.029 121 V CA -0.571 61.781 62.300 0.088 0.000 0.874 121 V CB 1.054 32.914 31.823 0.063 0.000 0.985 121 V HN 0.587 nan 8.190 nan 0.000 0.438 122 L N 0.000 121.302 121.223 0.132 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.901 54.840 0.101 0.000 0.813 122 L CB 0.000 42.093 42.059 0.056 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502