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 3l7q_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.626 176.600 0.043 0.000 0.988 2 K CA 0.000 56.307 56.287 0.033 0.000 0.838 2 K CB 0.000 32.518 32.500 0.030 0.000 1.064 3 K N 2.876 123.300 120.400 0.041 0.000 2.237 3 K HA 0.396 4.713 4.320 -0.005 0.000 0.270 3 K C -0.322 176.313 176.600 0.058 0.000 1.015 3 K CA -0.479 55.839 56.287 0.052 0.000 0.949 3 K CB 0.767 33.293 32.500 0.043 0.000 0.976 3 K HN 0.252 nan 8.250 nan 0.000 0.472 4 I N 1.926 122.538 120.570 0.069 0.000 2.412 4 I HA 0.228 4.395 4.170 -0.005 0.000 0.296 4 I C -0.811 175.366 176.117 0.101 0.000 0.987 4 I CA -0.328 61.009 61.300 0.062 0.000 1.180 4 I CB 1.417 39.439 38.000 0.037 0.000 1.340 4 I HN 0.776 nan 8.210 nan 0.000 0.455 5 H N 3.349 122.420 119.070 0.002 0.000 2.856 5 H HA 0.639 5.192 4.556 -0.005 0.000 0.355 5 H C -1.164 174.162 175.328 -0.004 0.000 1.079 5 H CA -0.438 55.609 56.048 -0.002 0.000 1.240 5 H CB 1.661 31.415 29.762 -0.013 0.000 1.701 5 H HN 0.533 nan 8.280 nan 0.000 0.527 6 T N 2.784 116.806 114.554 -0.886 0.000 2.900 6 T HA 0.180 4.527 4.350 -0.005 0.000 0.295 6 T C 0.220 174.537 174.700 -0.637 0.000 1.044 6 T CA -0.648 61.099 62.100 -0.588 0.000 0.995 6 T CB 1.335 70.055 68.868 -0.246 0.000 1.072 6 T HN 0.691 nan 8.240 nan 0.000 0.473 7 D N 2.084 122.352 120.400 -0.220 0.000 2.350 7 D HA 0.070 4.707 4.640 -0.005 0.000 0.216 7 D C 1.306 177.579 176.300 -0.046 0.000 0.968 7 D CA 1.030 55.011 54.000 -0.032 0.000 0.894 7 D CB 0.278 41.102 40.800 0.042 0.000 0.909 7 D HN 0.515 nan 8.370 nan 0.000 0.520 8 K N -0.517 119.834 120.400 -0.081 0.000 2.372 8 K HA 0.380 4.697 4.320 -0.005 0.000 0.200 8 K C -0.038 176.539 176.600 -0.038 0.000 1.022 8 K CA -0.212 56.049 56.287 -0.043 0.000 1.125 8 K CB 1.181 33.657 32.500 -0.040 0.000 0.855 8 K HN -0.021 nan 8.250 nan 0.000 0.524 9 A N 1.655 124.439 122.820 -0.060 0.000 2.384 9 A HA 0.571 4.888 4.320 -0.005 0.000 0.312 9 A C -2.745 174.843 177.584 0.008 0.000 1.113 9 A CA -1.970 50.055 52.037 -0.020 0.000 0.779 9 A CB 0.789 19.771 19.000 -0.030 0.000 1.307 9 A HN -0.138 nan 8.150 nan 0.000 0.436 10 P HA 0.204 nan 4.420 nan 0.000 0.265 10 P C -0.192 177.164 177.300 0.093 0.000 1.187 10 P CA 0.499 63.643 63.100 0.073 0.000 0.766 10 P CB 0.468 32.225 31.700 0.094 0.000 0.820 11 A N 3.216 126.094 122.820 0.097 0.000 2.425 11 A HA 0.481 4.798 4.320 -0.005 0.000 0.249 11 A C 0.490 178.106 177.584 0.053 0.000 1.084 11 A CA -0.144 51.962 52.037 0.115 0.000 0.781 11 A CB -0.122 18.939 19.000 0.102 0.000 1.019 11 A HN 0.549 nan 8.150 nan 0.000 0.490 12 A N 3.038 125.837 122.820 -0.035 0.000 2.666 12 A HA 0.451 4.768 4.320 -0.005 0.000 0.301 12 A C 0.042 177.402 177.584 -0.373 0.000 1.470 12 A CA -0.164 51.637 52.037 -0.394 0.000 1.159 12 A CB -0.885 17.826 19.000 -0.482 0.000 1.116 12 A HN 0.682 nan 8.150 nan 0.000 0.548 13 I N 3.463 123.891 120.570 -0.236 0.000 2.372 13 I HA 0.403 4.570 4.170 -0.005 0.000 0.298 13 I C 1.255 177.298 176.117 -0.123 0.000 1.137 13 I CA 1.426 62.666 61.300 -0.100 0.000 1.314 13 I CB -0.189 37.834 38.000 0.038 0.000 1.444 13 I HN 0.974 nan 8.210 nan 0.000 0.541 14 G N 7.492 116.199 108.800 -0.156 0.000 2.594 14 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.217 14 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.217 14 G C -2.368 172.486 174.900 -0.076 0.000 1.163 14 G CA -0.410 44.652 45.100 -0.063 0.000 1.074 14 G HN 0.438 nan 8.290 nan 0.000 0.589 15 P HA 0.437 nan 4.420 nan 0.000 0.240 15 P C -0.871 176.538 177.300 0.182 0.000 1.854 15 P CA 0.038 63.183 63.100 0.076 0.000 1.081 15 P CB -0.642 31.106 31.700 0.081 0.000 1.646 16 Y N -1.523 118.789 120.300 0.020 0.000 2.677 16 Y HA 0.737 5.286 4.550 -0.002 0.000 0.334 16 Y C -0.841 175.082 175.900 0.039 0.000 1.154 16 Y CA -1.675 56.442 58.100 0.028 0.000 1.070 16 Y CB 0.952 39.431 38.460 0.033 0.000 1.294 16 Y HN -0.114 nan 8.280 nan 0.000 0.475 17 V N -0.941 119.077 119.914 0.173 0.000 3.113 17 V HA 0.481 4.598 4.120 -0.005 0.000 0.316 17 V C 0.444 176.689 176.094 0.252 0.000 1.125 17 V CA -0.818 61.535 62.300 0.088 0.000 1.026 17 V CB 1.898 33.763 31.823 0.070 0.000 1.080 17 V HN 1.047 nan 8.190 nan 0.000 0.444 18 Q N 1.168 121.073 119.800 0.175 0.000 2.123 18 Q HA 0.304 4.641 4.340 -0.005 0.000 0.199 18 Q C 0.897 176.989 176.000 0.153 0.000 0.966 18 Q CA 1.525 57.440 55.803 0.186 0.000 0.845 18 Q CB 0.205 29.002 28.738 0.098 0.000 0.907 18 Q HN 1.053 nan 8.270 nan 0.000 0.439 19 G N -0.061 108.814 108.800 0.125 0.000 2.718 19 G HA2 0.520 4.477 3.960 -0.005 0.000 0.295 19 G HA3 0.520 4.477 3.960 -0.005 0.000 0.295 19 G C -1.927 173.044 174.900 0.118 0.000 1.421 19 G CA -0.597 44.575 45.100 0.119 0.000 0.902 19 G HN -0.103 nan 8.290 nan 0.000 0.501 20 K N 1.022 121.509 120.400 0.145 0.000 2.443 20 K HA 0.669 4.986 4.320 -0.005 0.000 0.252 20 K C -0.757 175.939 176.600 0.161 0.000 0.933 20 K CA -0.703 55.662 56.287 0.130 0.000 0.792 20 K CB 1.724 34.291 32.500 0.111 0.000 1.185 20 K HN 0.397 nan 8.250 nan 0.000 0.425 21 I N 3.604 124.243 120.570 0.116 0.000 2.428 21 I HA 0.408 4.575 4.170 -0.005 0.000 0.296 21 I C -0.699 175.491 176.117 0.122 0.000 0.985 21 I CA -0.984 60.387 61.300 0.117 0.000 1.260 21 I CB 1.793 39.834 38.000 0.068 0.000 1.389 21 I HN 0.287 nan 8.210 nan 0.000 0.484 22 V N 5.734 125.741 119.914 0.156 0.000 2.808 22 V HA 0.677 4.794 4.120 -0.005 0.000 0.308 22 V C 0.599 176.762 176.094 0.115 0.000 1.099 22 V CA 0.448 62.823 62.300 0.125 0.000 0.920 22 V CB 1.360 33.261 31.823 0.131 0.000 1.014 22 V HN 1.035 nan 8.190 nan 0.000 0.425 23 G N 5.629 114.475 108.800 0.076 0.000 2.698 23 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.337 23 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.337 23 G C 0.729 175.659 174.900 0.050 0.000 1.286 23 G CA 1.014 46.149 45.100 0.059 0.000 1.000 23 G HN 0.870 nan 8.290 nan 0.000 0.547 24 N N 0.981 119.709 118.700 0.045 0.000 2.295 24 N HA 0.276 5.013 4.740 -0.005 0.000 0.221 24 N C -0.141 175.378 175.510 0.015 0.000 1.129 24 N CA 0.221 53.286 53.050 0.026 0.000 0.836 24 N CB 0.001 38.500 38.487 0.021 0.000 1.040 24 N HN 0.367 nan 8.380 nan 0.000 0.494 25 L N 1.317 122.561 121.223 0.035 0.000 2.362 25 L HA 0.427 4.764 4.340 -0.005 0.000 0.275 25 L C -0.746 176.131 176.870 0.013 0.000 0.998 25 L CA -0.940 53.888 54.840 -0.020 0.000 0.820 25 L CB 2.358 44.415 42.059 -0.002 0.000 1.270 25 L HN -0.137 nan 8.230 nan 0.000 0.415 26 L N 3.295 124.476 121.223 -0.069 0.000 2.272 26 L HA 0.518 4.855 4.340 -0.005 0.000 0.289 26 L C -1.256 175.558 176.870 -0.093 0.000 1.032 26 L CA 0.335 55.171 54.840 -0.007 0.000 0.810 26 L CB 0.651 42.697 42.059 -0.022 0.000 1.205 26 L HN 0.238 nan 8.230 nan 0.000 0.422 27 F N 5.064 125.039 119.950 0.041 0.000 2.361 27 F HA 0.656 5.179 4.527 -0.006 0.000 0.364 27 F C 0.724 176.559 175.800 0.059 0.000 1.120 27 F CA -0.346 57.685 58.000 0.052 0.000 1.102 27 F CB 1.305 40.337 39.000 0.053 0.000 1.183 27 F HN 0.681 nan 8.300 nan 0.000 0.476 28 A N 2.742 125.673 122.820 0.185 0.000 2.309 28 A HA 0.552 4.869 4.320 -0.005 0.000 0.298 28 A C 0.222 177.908 177.584 0.170 0.000 1.165 28 A CA -0.607 51.521 52.037 0.151 0.000 0.821 28 A CB 0.326 19.383 19.000 0.095 0.000 1.102 28 A HN 0.644 nan 8.150 nan 0.000 0.500 29 S N 1.215 117.013 115.700 0.163 0.000 2.561 29 S HA 0.251 4.718 4.470 -0.005 0.000 0.294 29 S C 1.114 175.785 174.600 0.119 0.000 1.294 29 S CA 0.438 58.714 58.200 0.127 0.000 1.055 29 S CB 0.286 63.563 63.200 0.128 0.000 0.819 29 S HN 1.207 nan 8.310 nan 0.000 0.503 30 G N 2.519 111.386 108.800 0.112 0.000 2.391 30 G HA2 0.152 4.109 3.960 -0.005 0.000 0.234 30 G HA3 0.152 4.109 3.960 -0.005 0.000 0.234 30 G C -0.292 174.675 174.900 0.112 0.000 1.284 30 G CA -0.326 44.863 45.100 0.148 0.000 0.873 30 G HN 0.545 nan 8.290 nan 0.000 0.549 31 Q N -0.237 119.648 119.800 0.142 0.000 2.274 31 Q HA 0.515 4.852 4.340 -0.005 0.000 0.260 31 Q C 0.295 176.369 176.000 0.125 0.000 0.974 31 Q CA -0.657 55.221 55.803 0.125 0.000 0.876 31 Q CB 1.898 30.716 28.738 0.134 0.000 1.297 31 Q HN 0.568 nan 8.270 nan 0.000 0.446 32 V N -0.892 119.081 119.914 0.099 0.000 3.103 32 V HA 0.675 4.792 4.120 -0.005 0.000 0.318 32 V C -2.337 173.809 176.094 0.086 0.000 1.114 32 V CA -2.481 59.873 62.300 0.090 0.000 1.020 32 V CB 1.828 33.689 31.823 0.063 0.000 1.085 32 V HN 0.593 nan 8.190 nan 0.000 0.446 33 P HA 0.335 nan 4.420 nan 0.000 0.226 33 P C -0.639 176.697 177.300 0.059 0.000 1.783 33 P CA 0.083 63.226 63.100 0.072 0.000 0.980 33 P CB -0.202 31.541 31.700 0.071 0.000 1.967 34 L N 0.469 121.728 121.223 0.061 0.000 2.322 34 L HA 0.360 4.697 4.340 -0.005 0.000 0.279 34 L C 1.043 177.943 176.870 0.050 0.000 1.036 34 L CA -0.792 54.081 54.840 0.054 0.000 0.807 34 L CB 1.686 43.781 42.059 0.060 0.000 1.226 34 L HN 0.088 nan 8.230 nan 0.000 0.433 35 S N 3.201 118.926 115.700 0.042 0.000 2.528 35 S HA 0.270 4.737 4.470 -0.005 0.000 0.277 35 S C -1.748 172.874 174.600 0.037 0.000 1.297 35 S CA -1.124 57.097 58.200 0.036 0.000 1.052 35 S CB 1.119 64.337 63.200 0.030 0.000 0.917 35 S HN 0.383 nan 8.310 nan 0.000 0.492 36 P HA 0.007 nan 4.420 nan 0.000 0.221 36 P C 0.867 178.185 177.300 0.031 0.000 1.150 36 P CA 0.934 64.054 63.100 0.033 0.000 0.800 36 P CB 0.141 31.854 31.700 0.022 0.000 0.787 37 E N -0.960 119.255 120.200 0.026 0.000 2.112 37 E HA -0.078 4.269 4.350 -0.005 0.000 0.190 37 E C 1.666 178.280 176.600 0.023 0.000 0.979 37 E CA 1.820 58.233 56.400 0.023 0.000 0.814 37 E CB -0.230 29.481 29.700 0.018 0.000 0.762 37 E HN 0.377 nan 8.360 nan 0.000 0.460 38 T N -4.535 110.034 114.554 0.025 0.000 2.999 38 T HA 0.290 4.637 4.350 -0.005 0.000 0.247 38 T C 1.587 176.303 174.700 0.027 0.000 1.012 38 T CA 0.539 62.653 62.100 0.023 0.000 1.048 38 T CB 0.941 69.822 68.868 0.021 0.000 1.020 38 T HN 0.231 nan 8.240 nan 0.000 0.478 39 G N 1.406 110.225 108.800 0.032 0.000 2.176 39 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.253 39 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.253 39 G C -0.101 174.820 174.900 0.035 0.000 0.979 39 G CA 0.057 45.179 45.100 0.037 0.000 0.641 39 G HN 0.686 nan 8.290 nan 0.000 0.530 40 Q N -0.076 119.743 119.800 0.032 0.000 2.205 40 Q HA 0.617 4.954 4.340 -0.005 0.000 0.249 40 Q C 0.752 176.772 176.000 0.033 0.000 0.948 40 Q CA -0.816 55.004 55.803 0.030 0.000 0.895 40 Q CB 1.539 30.292 28.738 0.025 0.000 1.249 40 Q HN 0.278 nan 8.270 nan 0.000 0.458 41 V N 2.282 122.215 119.914 0.031 0.000 2.599 41 V HA 0.031 4.148 4.120 -0.005 0.000 0.300 41 V C 0.523 176.636 176.094 0.032 0.000 1.034 41 V CA 0.446 62.766 62.300 0.034 0.000 1.115 41 V CB -0.128 31.714 31.823 0.031 0.000 0.934 41 V HN 0.496 nan 8.190 nan 0.000 0.485 42 I N 4.100 124.691 120.570 0.036 0.000 2.404 42 I HA 0.686 4.853 4.170 -0.005 0.000 0.293 42 I C 0.634 176.772 176.117 0.035 0.000 0.992 42 I CA -0.086 61.233 61.300 0.033 0.000 1.149 42 I CB 1.338 39.358 38.000 0.033 0.000 1.315 42 I HN 0.908 nan 8.210 nan 0.000 0.446 43 G N 3.912 112.730 108.800 0.030 0.000 2.721 43 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.686 43 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.686 43 G C 0.032 174.950 174.900 0.031 0.000 1.236 43 G CA -0.257 44.861 45.100 0.031 0.000 0.786 43 G HN 0.632 nan 8.290 nan 0.000 0.616 44 T N 0.456 115.027 114.554 0.028 0.000 2.990 44 T HA 0.306 4.653 4.350 -0.005 0.000 0.249 44 T C 1.584 176.302 174.700 0.030 0.000 1.039 44 T CA 1.544 63.660 62.100 0.027 0.000 1.036 44 T CB 0.104 68.985 68.868 0.022 0.000 0.994 44 T HN 1.484 nan 8.240 nan 0.000 0.489 45 T N 0.042 114.616 114.554 0.033 0.000 2.934 45 T HA 0.460 4.807 4.350 -0.005 0.000 0.283 45 T C 1.280 176.010 174.700 0.050 0.000 1.005 45 T CA -0.754 61.368 62.100 0.037 0.000 1.041 45 T CB 1.123 70.010 68.868 0.033 0.000 1.042 45 T HN -0.079 nan 8.240 nan 0.000 0.505 46 I N 0.912 121.517 120.570 0.059 0.000 2.399 46 I HA -0.113 4.054 4.170 -0.005 0.000 0.254 46 I C 2.018 178.193 176.117 0.097 0.000 1.146 46 I CA 1.677 63.028 61.300 0.085 0.000 1.412 46 I CB -0.560 37.496 38.000 0.094 0.000 1.076 46 I HN 0.831 nan 8.210 nan 0.000 0.432 47 E N 0.501 120.740 120.200 0.066 0.000 2.028 47 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 47 E C 2.132 178.757 176.600 0.043 0.000 0.988 47 E CA 1.781 58.209 56.400 0.046 0.000 0.799 47 E CB -0.222 29.494 29.700 0.025 0.000 0.755 47 E HN 0.605 nan 8.360 nan 0.000 0.447 48 E N 0.505 120.729 120.200 0.040 0.000 2.107 48 E HA -0.165 4.182 4.350 -0.005 0.000 0.191 48 E C 2.176 178.806 176.600 0.049 0.000 0.982 48 E CA 0.767 57.188 56.400 0.035 0.000 0.809 48 E CB -0.051 29.666 29.700 0.029 0.000 0.756 48 E HN 0.267 nan 8.360 nan 0.000 0.459 49 Q N 0.294 120.131 119.800 0.062 0.000 2.050 49 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 49 Q C 2.265 178.326 176.000 0.102 0.000 0.980 49 Q CA 1.711 57.560 55.803 0.076 0.000 0.840 49 Q CB -0.165 28.620 28.738 0.078 0.000 0.898 49 Q HN 0.248 nan 8.270 nan 0.000 0.424 50 T N 1.008 115.639 114.554 0.129 0.000 2.759 50 T HA -0.246 4.101 4.350 -0.005 0.000 0.269 50 T C 1.748 176.507 174.700 0.098 0.000 1.042 50 T CA 1.672 63.872 62.100 0.166 0.000 1.140 50 T CB -0.185 68.805 68.868 0.203 0.000 0.864 50 T HN 0.317 nan 8.240 nan 0.000 0.455 51 Q N 0.481 120.314 119.800 0.054 0.000 2.050 51 Q HA -0.178 4.159 4.340 -0.005 0.000 0.202 51 Q C 2.432 178.456 176.000 0.040 0.000 0.980 51 Q CA 1.461 57.277 55.803 0.022 0.000 0.840 51 Q CB -0.165 28.578 28.738 0.009 0.000 0.898 51 Q HN 0.300 nan 8.270 nan 0.000 0.424 52 Q N -0.341 119.491 119.800 0.053 0.000 2.084 52 Q HA -0.112 4.225 4.340 -0.005 0.000 0.202 52 Q C 1.931 177.978 176.000 0.078 0.000 0.978 52 Q CA 1.744 57.581 55.803 0.057 0.000 0.844 52 Q CB -0.388 28.383 28.738 0.056 0.000 0.898 52 Q HN 0.348 nan 8.270 nan 0.000 0.426 53 V N 0.288 120.264 119.914 0.103 0.000 2.295 53 V HA -0.266 3.851 4.120 -0.005 0.000 0.246 53 V C 2.296 178.475 176.094 0.143 0.000 1.049 53 V CA 1.775 64.156 62.300 0.134 0.000 1.024 53 V CB -0.564 31.367 31.823 0.180 0.000 0.648 53 V HN 0.376 nan 8.190 nan 0.000 0.447 54 L N -0.696 120.605 121.223 0.129 0.000 2.083 54 L HA -0.196 4.141 4.340 -0.005 0.000 0.209 54 L C 2.587 179.558 176.870 0.168 0.000 1.083 54 L CA 1.614 56.538 54.840 0.140 0.000 0.752 54 L CB -0.598 41.455 42.059 -0.010 0.000 0.899 54 L HN 0.319 nan 8.230 nan 0.000 0.433 55 K N -0.095 120.362 120.400 0.096 0.000 2.001 55 K HA -0.128 4.189 4.320 -0.005 0.000 0.208 55 K C 1.914 178.553 176.600 0.065 0.000 1.048 55 K CA 1.358 57.692 56.287 0.077 0.000 0.932 55 K CB -0.272 32.255 32.500 0.043 0.000 0.715 55 K HN 0.267 nan 8.250 nan 0.000 0.437 56 N N 1.355 120.093 118.700 0.064 0.000 2.091 56 N HA -0.203 4.534 4.740 -0.005 0.000 0.193 56 N C 1.853 177.387 175.510 0.041 0.000 1.021 56 N CA 1.329 54.410 53.050 0.051 0.000 0.862 56 N CB -0.373 38.155 38.487 0.069 0.000 1.018 56 N HN 0.216 nan 8.380 nan 0.000 0.429 57 I N 0.102 120.716 120.570 0.074 0.000 2.202 57 I HA -0.219 3.948 4.170 -0.005 0.000 0.242 57 I C 2.426 178.467 176.117 -0.128 0.000 1.091 57 I CA 0.698 62.011 61.300 0.022 0.000 1.368 57 I CB -0.316 37.758 38.000 0.124 0.000 1.058 57 I HN 0.062 nan 8.210 nan 0.000 0.410 58 S N 0.500 116.148 115.700 -0.085 0.000 2.368 58 S HA -0.316 4.151 4.470 -0.005 0.000 0.226 58 S C 2.208 176.722 174.600 -0.143 0.000 1.044 58 S CA 1.928 60.027 58.200 -0.169 0.000 1.062 58 S CB -0.339 62.900 63.200 0.065 0.000 0.931 58 S HN 0.535 nan 8.310 nan 0.000 0.440 59 A N 0.566 123.343 122.820 -0.072 0.000 1.940 59 A HA -0.053 4.264 4.320 -0.005 0.000 0.219 59 A C 2.069 179.597 177.584 -0.094 0.000 1.176 59 A CA 1.579 53.572 52.037 -0.072 0.000 0.631 59 A CB -0.642 18.325 19.000 -0.054 0.000 0.814 59 A HN 0.625 nan 8.150 nan 0.000 0.446 60 I N -0.657 119.856 120.570 -0.095 0.000 2.277 60 I HA -0.183 3.984 4.170 -0.005 0.000 0.243 60 I C 2.336 178.387 176.117 -0.110 0.000 1.094 60 I CA 0.760 62.009 61.300 -0.085 0.000 1.393 60 I CB -0.313 37.660 38.000 -0.046 0.000 1.078 60 I HN 0.267 nan 8.210 nan 0.000 0.417 61 L N 0.075 121.193 121.223 -0.175 0.000 1.989 61 L HA -0.225 4.112 4.340 -0.005 0.000 0.211 61 L C 2.679 179.452 176.870 -0.162 0.000 1.071 61 L CA 1.705 56.421 54.840 -0.207 0.000 0.749 61 L CB -1.179 40.653 42.059 -0.378 0.000 0.890 61 L HN 0.250 nan 8.230 nan 0.000 0.431 62 T N -0.846 113.613 114.554 -0.160 0.000 2.607 62 T HA -0.289 4.058 4.350 -0.005 0.000 0.267 62 T C 1.765 176.413 174.700 -0.087 0.000 1.049 62 T CA 1.913 63.945 62.100 -0.113 0.000 1.162 62 T CB -0.267 68.545 68.868 -0.093 0.000 0.863 62 T HN 0.272 nan 8.240 nan 0.000 0.424 63 E N 1.527 121.678 120.200 -0.082 0.000 2.086 63 E HA -0.137 4.210 4.350 -0.005 0.000 0.200 63 E C 2.056 178.624 176.600 -0.053 0.000 1.012 63 E CA 1.596 57.958 56.400 -0.064 0.000 0.812 63 E CB -0.596 29.060 29.700 -0.073 0.000 0.743 63 E HN 0.484 nan 8.360 nan 0.000 0.453 64 A N -0.536 122.248 122.820 -0.059 0.000 2.209 64 A HA 0.254 4.571 4.320 -0.005 0.000 0.212 64 A C 1.552 179.101 177.584 -0.060 0.000 1.158 64 A CA 0.964 52.973 52.037 -0.047 0.000 0.742 64 A CB -0.836 18.138 19.000 -0.043 0.000 0.790 64 A HN 0.585 nan 8.150 nan 0.000 0.472 65 G N -0.933 107.821 108.800 -0.076 0.000 2.324 65 G HA2 -0.090 3.867 3.960 -0.005 0.000 0.292 65 G HA3 -0.090 3.867 3.960 -0.005 0.000 0.292 65 G C 0.158 174.985 174.900 -0.122 0.000 1.079 65 G CA 0.927 45.974 45.100 -0.089 0.000 1.026 65 G HN 1.237 nan 8.290 nan 0.000 0.506 66 T N -1.187 113.284 114.554 -0.138 0.000 2.618 66 T HA 0.744 5.091 4.350 -0.005 0.000 0.286 66 T C -1.085 173.516 174.700 -0.165 0.000 1.027 66 T CA 0.903 62.897 62.100 -0.177 0.000 1.063 66 T CB 1.819 70.605 68.868 -0.137 0.000 1.440 66 T HN 0.998 nan 8.240 nan 0.000 0.505 67 D N -1.191 119.131 120.400 -0.130 0.000 2.779 67 D HA 0.331 4.968 4.640 -0.005 0.000 0.331 67 D C 0.248 176.489 176.300 -0.098 0.000 1.331 67 D CA -0.668 53.240 54.000 -0.153 0.000 0.866 67 D CB -0.407 40.370 40.800 -0.039 0.000 1.409 67 D HN 0.337 nan 8.370 nan 0.000 0.486 68 F N 0.645 120.563 119.950 -0.054 0.000 2.161 68 F HA -0.077 4.446 4.527 -0.006 0.000 0.300 68 F C 1.886 177.712 175.800 0.043 0.000 1.089 68 F CA 1.459 59.392 58.000 -0.111 0.000 1.282 68 F CB -0.493 38.260 39.000 -0.411 0.000 1.010 68 F HN 0.322 nan 8.300 nan 0.000 0.485 69 D N -1.175 119.347 120.400 0.204 0.000 2.221 69 D HA -0.181 4.456 4.640 -0.005 0.000 0.204 69 D C 1.285 177.547 176.300 -0.063 0.000 0.982 69 D CA 1.475 55.511 54.000 0.060 0.000 0.857 69 D CB -0.418 40.383 40.800 0.002 0.000 0.934 69 D HN 0.417 nan 8.370 nan 0.000 0.475 70 H N -1.103 117.993 119.070 0.042 0.000 2.505 70 H HA 0.237 4.790 4.556 -0.005 0.000 0.286 70 H C -0.128 175.215 175.328 0.026 0.000 1.072 70 H CA -0.294 55.764 56.048 0.017 0.000 1.141 70 H CB 0.413 30.165 29.762 -0.016 0.000 1.550 70 H HN -0.166 nan 8.280 nan 0.000 0.547 71 V N 2.039 122.053 119.914 0.167 0.000 2.479 71 V HA -0.062 4.055 4.120 -0.005 0.000 0.281 71 V C 1.484 177.634 176.094 0.094 0.000 1.031 71 V CA 0.404 62.796 62.300 0.154 0.000 1.038 71 V CB 1.198 33.220 31.823 0.332 0.000 0.981 71 V HN 0.390 nan 8.190 nan 0.000 0.478 72 V N 4.048 123.984 119.914 0.036 0.000 2.599 72 V HA 0.277 4.394 4.120 -0.005 0.000 0.245 72 V C 0.628 176.731 176.094 0.014 0.000 1.046 72 V CA 1.401 63.708 62.300 0.012 0.000 1.065 72 V CB 0.069 31.882 31.823 -0.016 0.000 0.703 72 V HN 0.826 nan 8.190 nan 0.000 0.464 73 K N 0.750 121.158 120.400 0.014 0.000 2.557 73 K HA 0.546 4.863 4.320 -0.005 0.000 0.257 73 K C -0.741 175.882 176.600 0.038 0.000 0.933 73 K CA 0.295 56.591 56.287 0.015 0.000 0.820 73 K CB 1.958 34.460 32.500 0.003 0.000 1.330 73 K HN 0.438 nan 8.250 nan 0.000 0.432 74 T N -0.587 113.994 114.554 0.044 0.000 2.916 74 T HA 0.686 5.033 4.350 -0.005 0.000 0.292 74 T C -0.780 173.914 174.700 -0.010 0.000 1.055 74 T CA -0.731 61.413 62.100 0.073 0.000 1.009 74 T CB 1.765 70.739 68.868 0.177 0.000 1.118 74 T HN 0.402 nan 8.240 nan 0.000 0.497 75 T N 1.237 115.749 114.554 -0.070 0.000 2.841 75 T HA 0.527 4.874 4.350 -0.005 0.000 0.285 75 T C -0.692 173.768 174.700 -0.399 0.000 0.991 75 T CA -0.586 61.336 62.100 -0.297 0.000 0.966 75 T CB 0.510 69.104 68.868 -0.457 0.000 0.962 75 T HN 0.907 nan 8.240 nan 0.000 0.438 76 C N 4.007 123.063 119.300 -0.407 0.000 2.271 76 C HA 0.551 5.008 4.460 -0.005 0.000 0.323 76 C C -0.306 174.443 174.990 -0.402 0.000 1.245 76 C CA -1.183 57.648 59.018 -0.312 0.000 1.548 76 C CB -1.484 26.112 27.740 -0.241 0.000 2.214 76 C HN 0.804 nan 8.230 nan 0.000 0.477 77 F N 4.016 123.922 119.950 -0.074 0.000 2.390 77 F HA 0.519 5.041 4.527 -0.009 0.000 0.361 77 F C 0.215 175.938 175.800 -0.127 0.000 1.124 77 F CA -0.527 57.426 58.000 -0.078 0.000 1.149 77 F CB 0.295 39.274 39.000 -0.036 0.000 1.160 77 F HN 0.272 nan 8.300 nan 0.000 0.501 78 L N 2.120 123.345 121.223 0.004 0.000 2.334 78 L HA 0.359 4.696 4.340 -0.005 0.000 0.275 78 L C 1.289 178.167 176.870 0.013 0.000 1.036 78 L CA -0.035 54.775 54.840 -0.050 0.000 0.807 78 L CB 1.826 43.804 42.059 -0.135 0.000 1.231 78 L HN 0.643 nan 8.230 nan 0.000 0.438 79 S N -0.575 115.129 115.700 0.006 0.000 2.470 79 S HA 0.042 4.509 4.470 -0.005 0.000 0.225 79 S C 0.401 175.006 174.600 0.007 0.000 1.006 79 S CA 0.473 58.678 58.200 0.009 0.000 0.934 79 S CB -0.012 63.193 63.200 0.009 0.000 0.778 79 S HN 0.691 nan 8.310 nan 0.000 0.517 80 D N 0.105 120.507 120.400 0.004 0.000 2.476 80 D HA 0.304 4.941 4.640 -0.005 0.000 0.251 80 D C 0.317 176.627 176.300 0.018 0.000 1.291 80 D CA -0.553 53.454 54.000 0.011 0.000 0.939 80 D CB 1.340 42.151 40.800 0.018 0.000 1.221 80 D HN 0.084 nan 8.370 nan 0.000 0.567 81 I N 2.875 123.456 120.570 0.018 0.000 2.502 81 I HA -0.202 3.965 4.170 -0.005 0.000 0.258 81 I C 1.296 177.460 176.117 0.078 0.000 1.172 81 I CA 1.402 62.724 61.300 0.037 0.000 1.430 81 I CB 0.181 38.178 38.000 -0.005 0.000 1.086 81 I HN 0.347 nan 8.210 nan 0.000 0.440 82 D N 0.442 120.875 120.400 0.055 0.000 2.312 82 D HA -0.122 4.515 4.640 -0.005 0.000 0.211 82 D C 1.365 177.722 176.300 0.095 0.000 0.964 82 D CA 0.735 54.774 54.000 0.065 0.000 0.877 82 D CB -0.223 40.600 40.800 0.039 0.000 0.924 82 D HN 0.412 nan 8.370 nan 0.000 0.515 83 D N -0.280 120.176 120.400 0.093 0.000 2.378 83 D HA -0.097 4.540 4.640 -0.005 0.000 0.227 83 D C 1.592 177.986 176.300 0.157 0.000 1.012 83 D CA -0.042 54.018 54.000 0.101 0.000 0.905 83 D CB -0.280 40.559 40.800 0.065 0.000 0.895 83 D HN 0.220 nan 8.370 nan 0.000 0.532 84 F N 1.181 121.161 119.950 0.050 0.000 2.126 84 F HA -0.263 4.260 4.527 -0.007 0.000 0.299 84 F C 2.105 178.013 175.800 0.179 0.000 1.096 84 F CA 1.144 59.208 58.000 0.106 0.000 1.255 84 F CB -0.078 38.942 39.000 0.033 0.000 0.997 84 F HN -0.185 nan 8.300 nan 0.000 0.479 85 V N 1.328 121.378 119.914 0.226 0.000 2.270 85 V HA -0.209 3.908 4.120 -0.005 0.000 0.245 85 V C -0.375 175.727 176.094 0.013 0.000 1.043 85 V CA 2.240 64.609 62.300 0.115 0.000 1.014 85 V CB -1.939 29.958 31.823 0.123 0.000 0.645 85 V HN 0.204 nan 8.190 nan 0.000 0.447 86 P HA -0.198 nan 4.420 nan 0.000 0.216 86 P C 1.760 179.056 177.300 -0.006 0.000 1.150 86 P CA 1.642 64.755 63.100 0.022 0.000 0.837 86 P CB -0.190 31.540 31.700 0.050 0.000 0.786 87 F N 0.965 120.837 119.950 -0.131 0.000 2.186 87 F HA -0.109 4.419 4.527 0.003 0.000 0.299 87 F C 1.938 177.612 175.800 -0.211 0.000 1.090 87 F CA 1.334 59.241 58.000 -0.155 0.000 1.307 87 F CB -1.010 37.875 39.000 -0.192 0.000 1.019 87 F HN -0.213 nan 8.300 nan 0.000 0.489 88 N N 0.846 119.172 118.700 -0.624 0.000 2.104 88 N HA -0.209 4.528 4.740 -0.005 0.000 0.190 88 N C 1.658 176.953 175.510 -0.357 0.000 1.024 88 N CA 2.035 54.674 53.050 -0.684 0.000 0.853 88 N CB -0.276 37.912 38.487 -0.498 0.000 1.008 88 N HN 0.547 nan 8.380 nan 0.000 0.424 89 E N -0.647 119.420 120.200 -0.222 0.000 2.051 89 E HA -0.122 4.225 4.350 -0.005 0.000 0.192 89 E C 1.998 178.520 176.600 -0.130 0.000 0.991 89 E CA 1.313 57.637 56.400 -0.126 0.000 0.799 89 E CB -0.048 29.607 29.700 -0.075 0.000 0.748 89 E HN 0.126 nan 8.360 nan 0.000 0.449 90 V N 0.694 120.512 119.914 -0.160 0.000 2.295 90 V HA -0.281 3.836 4.120 -0.005 0.000 0.246 90 V C 2.034 178.025 176.094 -0.172 0.000 1.049 90 V CA 1.886 64.102 62.300 -0.141 0.000 1.024 90 V CB -0.646 31.120 31.823 -0.095 0.000 0.648 90 V HN 0.301 nan 8.190 nan 0.000 0.447 91 Y N 1.542 121.571 120.300 -0.451 0.000 2.139 91 Y HA -0.371 4.178 4.550 -0.003 0.000 0.282 91 Y C 2.412 178.251 175.900 -0.102 0.000 1.179 91 Y CA 1.909 59.781 58.100 -0.380 0.000 1.161 91 Y CB -0.527 37.440 38.460 -0.823 0.000 0.970 91 Y HN 0.175 nan 8.280 nan 0.000 0.511 92 A N -0.538 122.277 122.820 -0.009 0.000 1.940 92 A HA -0.275 4.042 4.320 -0.005 0.000 0.219 92 A C 2.271 179.819 177.584 -0.060 0.000 1.176 92 A CA 2.593 54.644 52.037 0.023 0.000 0.631 92 A CB -1.624 17.380 19.000 0.006 0.000 0.814 92 A HN 0.638 nan 8.150 nan 0.000 0.446 93 T N -2.672 111.798 114.554 -0.141 0.000 2.977 93 T HA 0.153 4.500 4.350 -0.005 0.000 0.271 93 T C 1.608 176.112 174.700 -0.328 0.000 1.105 93 T CA 1.538 63.531 62.100 -0.179 0.000 1.116 93 T CB -0.280 68.490 68.868 -0.163 0.000 0.878 93 T HN 0.561 nan 8.240 nan 0.000 0.509 94 A N 0.502 122.988 122.820 -0.557 0.000 1.997 94 A HA 0.478 4.795 4.320 -0.005 0.000 0.212 94 A C 0.509 177.425 177.584 -1.113 0.000 1.178 94 A CA -0.161 51.192 52.037 -1.139 0.000 0.698 94 A CB -0.117 17.739 19.000 -1.908 0.000 0.842 94 A HN 0.511 nan 8.150 nan 0.000 0.458 95 F N 0.886 120.569 119.950 -0.445 0.000 2.332 95 F HA 0.359 4.883 4.527 -0.005 0.000 0.368 95 F C 1.162 176.915 175.800 -0.079 0.000 1.110 95 F CA -0.846 57.029 58.000 -0.208 0.000 1.087 95 F CB 1.411 40.359 39.000 -0.087 0.000 1.235 95 F HN -0.034 nan 8.300 nan 0.000 0.470 96 K N 0.983 121.368 120.400 -0.024 0.000 2.044 96 K HA 0.016 4.333 4.320 -0.005 0.000 0.204 96 K C 1.387 177.872 176.600 -0.192 0.000 1.045 96 K CA 1.402 57.657 56.287 -0.053 0.000 0.951 96 K CB -0.202 32.252 32.500 -0.076 0.000 0.738 96 K HN 0.608 nan 8.250 nan 0.000 0.443 97 S N -0.586 114.866 115.700 -0.413 0.000 3.084 97 S HA 0.133 4.600 4.470 -0.005 0.000 0.262 97 S C 0.098 174.206 174.600 -0.820 0.000 1.081 97 S CA -0.478 57.402 58.200 -0.533 0.000 0.855 97 S CB 0.523 63.575 63.200 -0.248 0.000 0.857 97 S HN -0.024 nan 8.310 nan 0.000 0.449 98 D N 2.040 122.096 120.400 -0.572 0.000 2.454 98 D HA 0.495 5.132 4.640 -0.005 0.000 0.225 98 D C -1.440 174.675 176.300 -0.308 0.000 1.081 98 D CA -0.196 53.553 54.000 -0.419 0.000 0.864 98 D CB 0.817 41.478 40.800 -0.230 0.000 1.040 98 D HN 0.225 nan 8.370 nan 0.000 0.517 99 F N 2.575 122.538 119.950 0.022 0.000 2.384 99 F HA 0.360 4.884 4.527 -0.004 0.000 0.338 99 F C -1.497 174.275 175.800 -0.047 0.000 1.103 99 F CA -2.057 55.930 58.000 -0.023 0.000 1.157 99 F CB 0.101 39.080 39.000 -0.035 0.000 1.167 99 F HN 0.089 nan 8.300 nan 0.000 0.529 100 P HA 0.381 nan 4.420 nan 0.000 0.278 100 P C -0.873 176.445 177.300 0.029 0.000 1.258 100 P CA -0.685 62.434 63.100 0.031 0.000 0.811 100 P CB 0.698 32.393 31.700 -0.008 0.000 1.063 101 A N 1.832 124.666 122.820 0.023 0.000 2.466 101 A HA 0.334 4.651 4.320 -0.005 0.000 0.238 101 A C 0.375 177.956 177.584 -0.005 0.000 1.074 101 A CA 0.247 52.289 52.037 0.009 0.000 0.774 101 A CB -0.242 18.763 19.000 0.008 0.000 1.015 101 A HN 0.622 nan 8.150 nan 0.000 0.498 102 R N 0.109 120.597 120.500 -0.021 0.000 2.725 102 R HA 0.597 4.934 4.340 -0.005 0.000 0.277 102 R C -1.404 174.866 176.300 -0.051 0.000 0.987 102 R CA -0.312 55.764 56.100 -0.040 0.000 0.901 102 R CB 1.964 32.223 30.300 -0.069 0.000 1.207 102 R HN 0.779 nan 8.270 nan 0.000 0.463 103 S N 0.894 116.548 115.700 -0.077 0.000 2.548 103 S HA 0.821 5.288 4.470 -0.005 0.000 0.286 103 S C -1.536 172.984 174.600 -0.133 0.000 1.098 103 S CA -0.817 57.328 58.200 -0.093 0.000 0.930 103 S CB 2.046 65.190 63.200 -0.094 0.000 1.070 103 S HN 0.699 nan 8.310 nan 0.000 0.480 104 A N 1.739 124.499 122.820 -0.100 0.000 2.402 104 A HA 0.813 5.130 4.320 -0.005 0.000 0.291 104 A C -0.587 176.947 177.584 -0.084 0.000 1.051 104 A CA -0.805 51.178 52.037 -0.089 0.000 0.716 104 A CB 0.812 19.879 19.000 0.113 0.000 1.223 104 A HN 1.394 nan 8.150 nan 0.000 0.425 105 V N -0.493 119.375 119.914 -0.076 0.000 3.159 105 V HA 0.766 4.883 4.120 -0.005 0.000 0.308 105 V C -0.547 175.562 176.094 0.024 0.000 1.190 105 V CA -0.811 61.478 62.300 -0.018 0.000 1.037 105 V CB 1.858 33.696 31.823 0.024 0.000 1.060 105 V HN 0.913 nan 8.190 nan 0.000 0.437 106 E N 1.521 121.736 120.200 0.026 0.000 2.109 106 E HA 0.564 4.911 4.350 -0.005 0.000 0.278 106 E C -0.312 176.319 176.600 0.051 0.000 0.954 106 E CA -0.662 55.758 56.400 0.034 0.000 0.779 106 E CB 1.790 31.496 29.700 0.009 0.000 1.093 106 E HN 1.031 nan 8.360 nan 0.000 0.401 107 V N 1.725 121.681 119.914 0.069 0.000 3.036 107 V HA 0.471 4.588 4.120 -0.005 0.000 0.308 107 V C 1.239 177.335 176.094 0.004 0.000 1.070 107 V CA 0.377 62.697 62.300 0.034 0.000 1.056 107 V CB 1.232 33.051 31.823 -0.007 0.000 1.084 107 V HN 0.794 nan 8.190 nan 0.000 0.471 108 A N 1.703 124.515 122.820 -0.013 0.000 1.902 108 A HA 0.107 4.424 4.320 -0.005 0.000 0.217 108 A C 1.422 178.995 177.584 -0.018 0.000 1.181 108 A CA 1.710 53.738 52.037 -0.015 0.000 0.623 108 A CB -0.285 18.703 19.000 -0.020 0.000 0.818 108 A HN 0.949 nan 8.150 nan 0.000 0.443 109 R N -2.279 118.201 120.500 -0.033 0.000 2.634 109 R HA 0.602 4.939 4.340 -0.005 0.000 0.263 109 R C -2.060 174.206 176.300 -0.057 0.000 1.060 109 R CA -0.545 55.534 56.100 -0.035 0.000 0.898 109 R CB 0.913 31.194 30.300 -0.032 0.000 1.253 109 R HN 0.269 nan 8.270 nan 0.000 0.461 110 L N 3.188 124.386 121.223 -0.042 0.000 2.319 110 L HA 0.658 4.995 4.340 -0.005 0.000 0.267 110 L C -2.046 174.801 176.870 -0.039 0.000 1.011 110 L CA -2.378 52.430 54.840 -0.053 0.000 0.818 110 L CB 2.147 44.192 42.059 -0.024 0.000 1.316 110 L HN 0.531 nan 8.230 nan 0.000 0.432 111 P HA -0.005 nan 4.420 nan 0.000 0.264 111 P C -0.456 176.840 177.300 -0.007 0.000 1.183 111 P CA 0.136 63.220 63.100 -0.028 0.000 0.763 111 P CB 0.365 32.045 31.700 -0.033 0.000 0.807 112 K N 1.215 121.614 120.400 -0.001 0.000 3.349 112 K HA -0.228 4.089 4.320 -0.005 0.000 0.310 112 K C -0.072 176.532 176.600 0.008 0.000 1.267 112 K CA 1.029 57.321 56.287 0.008 0.000 0.920 112 K CB -1.676 30.834 32.500 0.016 0.000 1.240 112 K HN 0.625 nan 8.250 nan 0.000 0.453 113 D N -0.648 119.753 120.400 0.002 0.000 2.837 113 D HA -0.165 4.472 4.640 -0.005 0.000 0.230 113 D C 0.566 176.873 176.300 0.012 0.000 1.152 113 D CA 1.391 55.393 54.000 0.004 0.000 0.736 113 D CB -1.649 39.154 40.800 0.005 0.000 1.084 113 D HN 0.401 nan 8.370 nan 0.000 0.429 114 V N -2.218 117.705 119.914 0.015 0.000 3.319 114 V HA 0.137 4.254 4.120 -0.005 0.000 0.303 114 V C 1.444 177.554 176.094 0.027 0.000 1.094 114 V CA -0.027 62.289 62.300 0.027 0.000 1.106 114 V CB 1.137 32.981 31.823 0.036 0.000 1.099 114 V HN -0.010 nan 8.190 nan 0.000 0.476 115 K N 0.994 121.415 120.400 0.036 0.000 2.379 115 K HA 0.443 4.760 4.320 -0.005 0.000 0.194 115 K C -0.183 176.433 176.600 0.027 0.000 1.031 115 K CA 0.467 56.772 56.287 0.030 0.000 1.037 115 K CB 0.445 32.967 32.500 0.036 0.000 0.824 115 K HN 0.684 nan 8.250 nan 0.000 0.516 116 I N 0.476 121.077 120.570 0.051 0.000 2.710 116 I HA 0.128 4.295 4.170 -0.005 0.000 0.290 116 I C -2.155 174.030 176.117 0.114 0.000 1.318 116 I CA -0.475 60.861 61.300 0.060 0.000 1.045 116 I CB 2.153 40.202 38.000 0.082 0.000 1.307 116 I HN -0.016 nan 8.210 nan 0.000 0.424 117 E N 7.843 128.140 120.200 0.162 0.000 2.275 117 E HA 0.646 4.993 4.350 -0.005 0.000 0.270 117 E C -1.873 174.896 176.600 0.281 0.000 0.882 117 E CA -0.653 55.877 56.400 0.218 0.000 0.758 117 E CB 1.737 31.558 29.700 0.203 0.000 1.195 117 E HN 0.649 nan 8.360 nan 0.000 0.419 118 I N 4.162 124.882 120.570 0.250 0.000 2.418 118 I HA 0.244 4.411 4.170 -0.005 0.000 0.287 118 I C -0.355 175.897 176.117 0.224 0.000 1.008 118 I CA -0.762 60.679 61.300 0.235 0.000 1.104 118 I CB 1.811 40.000 38.000 0.314 0.000 1.264 118 I HN 0.590 nan 8.210 nan 0.000 0.438 119 E N 6.880 127.193 120.200 0.189 0.000 2.204 119 E HA 0.651 4.998 4.350 -0.005 0.000 0.276 119 E C -1.084 175.608 176.600 0.152 0.000 0.974 119 E CA -0.765 55.745 56.400 0.182 0.000 0.815 119 E CB 2.491 32.322 29.700 0.217 0.000 1.119 119 E HN 0.382 nan 8.360 nan 0.000 0.393 120 V N 0.877 120.877 119.914 0.143 0.000 2.914 120 V HA 0.702 4.819 4.120 -0.005 0.000 0.314 120 V C -0.758 175.354 176.094 0.029 0.000 1.084 120 V CA -0.919 61.449 62.300 0.112 0.000 0.963 120 V CB 1.393 33.304 31.823 0.148 0.000 1.025 120 V HN 0.806 nan 8.190 nan 0.000 0.432 121 I N 3.413 123.958 120.570 -0.041 0.000 2.498 121 I HA 0.902 5.069 4.170 -0.005 0.000 0.290 121 I C 0.062 176.085 176.117 -0.156 0.000 1.032 121 I CA -0.585 60.577 61.300 -0.230 0.000 1.073 121 I CB 1.925 39.718 38.000 -0.345 0.000 1.251 121 I HN 1.103 nan 8.210 nan 0.000 0.426 122 A N 4.855 127.561 122.820 -0.188 0.000 2.572 122 A HA 0.594 4.911 4.320 -0.005 0.000 0.295 122 A C -1.230 176.306 177.584 -0.081 0.000 1.072 122 A CA -0.595 51.394 52.037 -0.079 0.000 0.691 122 A CB 1.875 20.851 19.000 -0.041 0.000 1.291 122 A HN 0.700 nan 8.150 nan 0.000 0.404 123 E N 0.914 121.109 120.200 -0.009 0.000 2.249 123 E HA 0.489 4.836 4.350 -0.005 0.000 0.280 123 E C -1.147 175.450 176.600 -0.004 0.000 1.016 123 E CA -0.679 55.727 56.400 0.008 0.000 0.830 123 E CB 0.662 30.401 29.700 0.065 0.000 1.081 123 E HN 0.489 nan 8.360 nan 0.000 0.395 124 L N 4.984 126.188 121.223 -0.031 0.000 2.360 124 L HA 0.194 4.531 4.340 -0.005 0.000 0.276 124 L C 0.554 177.355 176.870 -0.115 0.000 1.121 124 L CA 0.498 55.294 54.840 -0.073 0.000 0.845 124 L CB 0.146 42.177 42.059 -0.047 0.000 1.143 124 L HN 0.602 nan 8.230 nan 0.000 0.452 125 I N 0.000 120.421 120.570 -0.249 0.000 2.984 125 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 125 I CA 0.000 61.120 61.300 -0.300 0.000 1.566 125 I CB 0.000 37.769 38.000 -0.385 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494