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 3nzx_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.420 175.510 -0.151 0.000 1.280 2 N CA 0.000 52.736 53.050 -0.524 0.000 0.885 2 N CB 0.000 38.250 38.487 -0.395 0.000 1.341 5 R N 1.141 121.395 120.500 -0.410 0.000 2.279 5 R HA -0.354 3.986 4.340 0.000 0.000 0.264 5 R C 1.557 177.629 176.300 -0.380 0.000 1.138 5 R CA 2.762 58.449 56.100 -0.690 0.000 0.981 5 R CB -0.998 28.899 30.300 -0.672 0.000 0.909 5 R HN 0.596 nan 8.270 nan 0.000 0.462 6 N N 0.011 118.604 118.700 -0.179 0.000 2.272 6 N HA -0.149 4.591 4.740 0.000 0.000 0.185 6 N C 0.951 176.364 175.510 -0.161 0.000 1.014 6 N CA 2.019 54.995 53.050 -0.123 0.000 0.870 6 N CB -0.166 38.283 38.487 -0.064 0.000 0.975 6 N HN 0.437 nan 8.380 nan 0.000 0.433 7 N N -1.938 116.607 118.700 -0.259 0.000 2.424 7 N HA 0.003 4.743 4.740 0.000 0.000 0.178 7 N C -0.030 175.079 175.510 -0.669 0.000 1.060 7 N CA 0.363 53.117 53.050 -0.493 0.000 0.901 7 N CB 0.203 38.266 38.487 -0.707 0.000 0.979 7 N HN 0.355 nan 8.380 nan 0.000 0.451 8 Y N -0.549 119.677 120.300 -0.123 0.000 2.612 8 Y HA 0.179 4.729 4.550 0.000 0.000 0.250 8 Y C 0.279 176.195 175.900 0.027 0.000 1.175 8 Y CA -0.448 57.629 58.100 -0.038 0.000 1.205 8 Y CB 0.336 38.783 38.460 -0.022 0.000 1.201 8 Y HN 0.063 nan 8.280 nan 0.000 0.532 9 D N -1.589 118.836 120.400 0.041 0.000 2.501 9 D HA 0.144 4.784 4.640 0.000 0.000 0.224 9 D C 1.661 177.976 176.300 0.025 0.000 1.202 9 D CA 0.143 54.160 54.000 0.029 0.000 0.829 9 D CB -0.154 40.610 40.800 -0.061 0.000 1.023 9 D HN 0.245 nan 8.370 nan 0.000 0.499 10 G N 0.546 109.352 108.800 0.010 0.000 2.422 10 G HA2 0.022 3.982 3.960 0.000 0.000 0.218 10 G HA3 0.022 3.982 3.960 0.000 0.000 0.218 10 G C -0.019 174.894 174.900 0.023 0.000 1.140 10 G CA 0.935 46.044 45.100 0.014 0.000 0.775 10 G HN 0.530 nan 8.290 nan 0.000 0.545 11 D N -3.904 116.508 120.400 0.019 0.000 2.653 11 D HA 0.298 4.938 4.640 0.000 0.000 0.258 11 D C 0.397 176.682 176.300 -0.024 0.000 1.252 11 D CA -0.488 53.515 54.000 0.004 0.000 0.777 11 D CB 0.282 41.115 40.800 0.054 0.000 1.339 11 D HN -0.171 nan 8.370 nan 0.000 0.422 12 T N -0.564 113.957 114.554 -0.056 0.000 3.051 12 T HA -0.078 4.272 4.350 0.000 0.000 0.269 12 T C 1.459 176.083 174.700 -0.127 0.000 1.127 12 T CA 0.541 62.582 62.100 -0.097 0.000 1.107 12 T CB -0.040 68.768 68.868 -0.100 0.000 0.898 12 T HN 0.301 nan 8.240 nan 0.000 0.517 13 V N 1.853 121.728 119.914 -0.066 0.000 3.646 13 V HA 0.115 4.235 4.120 0.000 0.000 0.277 13 V C 0.311 176.335 176.094 -0.116 0.000 1.274 13 V CA 0.683 62.933 62.300 -0.084 0.000 1.164 13 V CB -0.642 31.199 31.823 0.029 0.000 0.926 13 V HN 0.391 nan 8.190 nan 0.000 0.442 14 T N 1.061 115.556 114.554 -0.099 0.000 2.779 14 T HA 0.448 4.798 4.350 0.000 0.000 0.280 14 T C -0.726 173.952 174.700 -0.036 0.000 0.987 14 T CA -0.176 61.911 62.100 -0.022 0.000 0.966 14 T CB 1.030 69.942 68.868 0.073 0.000 0.933 14 T HN 0.053 nan 8.240 nan 0.000 0.442 15 F N 2.877 122.854 119.950 0.046 0.000 2.384 15 F HA 0.441 4.968 4.527 0.000 0.000 0.338 15 F C 1.347 177.132 175.800 -0.025 0.000 1.103 15 F CA -0.857 57.134 58.000 -0.015 0.000 1.157 15 F CB 1.050 40.031 39.000 -0.030 0.000 1.167 15 F HN 0.571 nan 8.300 nan 0.000 0.529 16 S N 3.088 118.857 115.700 0.115 0.000 2.669 16 S HA 0.389 4.859 4.470 0.000 0.000 0.270 16 S C -2.133 172.296 174.600 -0.285 0.000 1.225 16 S CA -1.219 56.829 58.200 -0.253 0.000 0.991 16 S CB 1.217 64.328 63.200 -0.148 0.000 0.987 16 S HN 0.379 nan 8.310 nan 0.000 0.552 17 P HA 0.114 nan 4.420 nan 0.000 0.249 17 P C 0.629 177.898 177.300 -0.053 0.000 1.227 17 P CA 0.677 63.669 63.100 -0.180 0.000 0.753 17 P CB -0.579 31.065 31.700 -0.094 0.000 0.966 18 I N -5.033 115.545 120.570 0.014 0.000 4.471 18 I HA -0.320 3.850 4.170 0.000 0.000 0.057 18 I C 1.556 177.678 176.117 0.009 0.000 0.605 18 I CA 1.018 62.321 61.300 0.005 0.000 1.033 18 I CB -2.427 35.574 38.000 0.001 0.000 0.926 18 I HN 0.227 nan 8.210 nan 0.000 0.163 19 G N 2.868 111.591 108.800 -0.130 0.000 2.352 19 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 19 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 19 G C 0.273 175.145 174.900 -0.046 0.000 0.991 19 G CA 1.465 46.432 45.100 -0.221 0.000 0.796 19 G HN 0.649 nan 8.290 nan 0.000 0.511 20 R N -1.277 119.184 120.500 -0.065 0.000 2.674 20 R HA 0.749 5.089 4.340 0.000 0.000 0.266 20 R C 0.050 176.228 176.300 -0.204 0.000 1.016 20 R CA -0.888 55.086 56.100 -0.212 0.000 1.062 20 R CB 1.136 31.097 30.300 -0.566 0.000 1.142 20 R HN 0.137 nan 8.270 nan 0.000 0.517 21 L N 2.809 123.858 121.223 -0.290 0.000 2.384 21 L HA 0.283 4.623 4.340 0.000 0.000 0.261 21 L C 0.135 176.796 176.870 -0.347 0.000 1.024 21 L CA -0.348 54.334 54.840 -0.264 0.000 0.899 21 L CB 0.670 42.604 42.059 -0.208 0.000 1.243 21 L HN 0.649 nan 8.230 nan 0.000 0.449 22 F N 0.253 120.061 119.950 -0.237 0.000 2.126 22 F HA -0.224 4.303 4.527 0.000 0.000 0.299 22 F C 2.496 177.845 175.800 -0.752 0.000 1.096 22 F CA 1.299 58.995 58.000 -0.506 0.000 1.255 22 F CB -0.120 38.537 39.000 -0.571 0.000 0.997 22 F HN 0.537 nan 8.300 nan 0.000 0.479 23 Q N 0.169 119.781 119.800 -0.315 0.000 2.135 23 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 23 Q C 2.582 178.510 176.000 -0.120 0.000 0.981 23 Q CA 1.364 57.034 55.803 -0.221 0.000 0.856 23 Q CB -0.843 27.833 28.738 -0.104 0.000 0.902 23 Q HN 0.320 nan 8.270 nan 0.000 0.425 24 V N 0.863 120.701 119.914 -0.126 0.000 2.307 24 V HA -0.219 3.901 4.120 0.000 0.000 0.245 24 V C 2.114 178.190 176.094 -0.030 0.000 1.045 24 V CA 1.732 63.990 62.300 -0.069 0.000 1.024 24 V CB -0.467 31.303 31.823 -0.087 0.000 0.651 24 V HN 0.372 nan 8.190 nan 0.000 0.449 25 E N -0.651 119.513 120.200 -0.060 0.000 2.118 25 E HA -0.221 4.129 4.350 0.000 0.000 0.195 25 E C 2.205 178.939 176.600 0.224 0.000 0.992 25 E CA 1.519 57.948 56.400 0.048 0.000 0.804 25 E CB -0.175 29.552 29.700 0.045 0.000 0.741 25 E HN 0.640 nan 8.360 nan 0.000 0.458 26 Y N 0.142 120.495 120.300 0.090 0.000 2.352 26 Y HA -0.041 4.509 4.550 0.000 0.000 0.292 26 Y C 2.256 178.182 175.900 0.043 0.000 1.136 26 Y CA 0.469 58.612 58.100 0.071 0.000 1.227 26 Y CB -1.005 37.496 38.460 0.069 0.000 0.991 26 Y HN 0.034 nan 8.280 nan 0.000 0.545 27 A N -0.024 122.906 122.820 0.182 0.000 1.873 27 A HA -0.126 4.194 4.320 0.000 0.000 0.215 27 A C 2.168 179.805 177.584 0.089 0.000 1.186 27 A CA 1.265 53.367 52.037 0.108 0.000 0.616 27 A CB -0.997 18.043 19.000 0.067 0.000 0.823 27 A HN 0.285 nan 8.150 nan 0.000 0.442 28 L N -0.079 121.189 121.223 0.074 0.000 2.189 28 L HA -0.170 4.170 4.340 0.000 0.000 0.214 28 L C 2.302 179.213 176.870 0.068 0.000 1.097 28 L CA 2.162 57.033 54.840 0.051 0.000 0.764 28 L CB -0.859 41.222 42.059 0.037 0.000 0.900 28 L HN 0.510 nan 8.230 nan 0.000 0.436 29 E N -0.600 119.660 120.200 0.101 0.000 2.204 29 E HA -0.090 4.260 4.350 0.000 0.000 0.194 29 E C 2.190 178.825 176.600 0.059 0.000 0.989 29 E CA 1.017 57.468 56.400 0.084 0.000 0.824 29 E CB -0.077 29.682 29.700 0.097 0.000 0.756 29 E HN 0.395 nan 8.360 nan 0.000 0.477 30 A N 0.064 122.923 122.820 0.064 0.000 2.066 30 A HA -0.038 4.282 4.320 0.000 0.000 0.218 30 A C 2.128 179.742 177.584 0.050 0.000 1.157 30 A CA 0.832 52.901 52.037 0.052 0.000 0.670 30 A CB -0.440 18.595 19.000 0.058 0.000 0.804 30 A HN 0.309 nan 8.150 nan 0.000 0.453 31 I N -0.861 119.741 120.570 0.053 0.000 2.193 31 I HA -0.214 3.956 4.170 0.000 0.000 0.240 31 I C 2.382 178.526 176.117 0.044 0.000 1.084 31 I CA 1.440 62.770 61.300 0.051 0.000 1.365 31 I CB -0.270 37.756 38.000 0.044 0.000 1.064 31 I HN 0.116 nan 8.210 nan 0.000 0.410 32 K N 0.674 121.099 120.400 0.041 0.000 2.113 32 K HA -0.265 4.055 4.320 0.000 0.000 0.208 32 K C 2.061 178.681 176.600 0.033 0.000 1.047 32 K CA 1.363 57.673 56.287 0.037 0.000 0.928 32 K CB -0.288 32.235 32.500 0.038 0.000 0.716 32 K HN 0.307 nan 8.250 nan 0.000 0.446 33 Q N -0.060 119.759 119.800 0.032 0.000 2.488 33 Q HA 0.000 4.340 4.340 0.000 0.000 0.211 33 Q C 0.305 176.322 176.000 0.027 0.000 0.967 33 Q CA 0.320 56.138 55.803 0.025 0.000 0.926 33 Q CB 0.110 28.860 28.738 0.020 0.000 0.992 33 Q HN 0.278 nan 8.270 nan 0.000 0.506 34 G N 0.354 109.174 108.800 0.034 0.000 2.476 34 G HA2 0.208 4.168 3.960 0.000 0.000 0.269 34 G HA3 0.208 4.168 3.960 0.000 0.000 0.269 34 G C -0.799 174.124 174.900 0.038 0.000 1.195 34 G CA -0.399 44.724 45.100 0.037 0.000 0.843 34 G HN 0.188 nan 8.290 nan 0.000 0.545 35 S N -0.315 115.408 115.700 0.039 0.000 2.563 35 S HA 0.042 4.512 4.470 0.000 0.000 0.284 35 S C 0.721 175.348 174.600 0.046 0.000 1.331 35 S CA -0.485 57.740 58.200 0.043 0.000 1.047 35 S CB 0.762 63.992 63.200 0.049 0.000 0.859 35 S HN 0.811 nan 8.310 nan 0.000 0.514 36 V N 4.136 124.076 119.914 0.043 0.000 2.963 36 V HA 0.552 4.672 4.120 0.000 0.000 0.306 36 V C 0.428 176.549 176.094 0.045 0.000 1.077 36 V CA 0.757 63.082 62.300 0.042 0.000 1.124 36 V CB 1.430 33.275 31.823 0.036 0.000 0.987 36 V HN 1.060 nan 8.190 nan 0.000 0.487 37 T N 4.213 118.795 114.554 0.047 0.000 2.932 37 T HA 0.618 4.968 4.350 0.000 0.000 0.318 37 T C -1.504 173.227 174.700 0.051 0.000 1.265 37 T CA -0.376 61.753 62.100 0.048 0.000 1.036 37 T CB 1.427 70.328 68.868 0.055 0.000 1.209 37 T HN 0.659 nan 8.240 nan 0.000 0.484 38 V N 2.330 122.274 119.914 0.049 0.000 2.823 38 V HA 0.941 5.061 4.120 0.000 0.000 0.312 38 V C 0.565 176.697 176.094 0.064 0.000 1.072 38 V CA -0.649 61.686 62.300 0.059 0.000 0.937 38 V CB 2.040 33.897 31.823 0.057 0.000 1.013 38 V HN 1.146 nan 8.190 nan 0.000 0.430 39 G N 3.114 111.961 108.800 0.077 0.000 2.617 39 G HA2 0.832 4.792 3.960 0.000 0.000 0.306 39 G HA3 0.832 4.792 3.960 0.000 0.000 0.306 39 G C -1.366 173.590 174.900 0.095 0.000 1.360 39 G CA -0.599 44.550 45.100 0.083 0.000 0.983 39 G HN 1.117 nan 8.290 nan 0.000 0.496 40 L N -0.124 121.158 121.223 0.098 0.000 2.582 40 L HA 0.969 5.309 4.340 0.000 0.000 0.257 40 L C -0.995 175.944 176.870 0.115 0.000 0.974 40 L CA -1.450 53.456 54.840 0.112 0.000 0.851 40 L CB 2.474 44.598 42.059 0.109 0.000 1.424 40 L HN 0.821 nan 8.230 nan 0.000 0.412 41 R N 0.517 121.096 120.500 0.133 0.000 2.740 41 R HA 0.804 5.144 4.340 0.000 0.000 0.273 41 R C -0.836 175.550 176.300 0.143 0.000 0.998 41 R CA -0.056 56.126 56.100 0.136 0.000 0.900 41 R CB 1.919 32.296 30.300 0.129 0.000 1.223 41 R HN 0.936 nan 8.270 nan 0.000 0.466 42 S N 0.624 116.406 115.700 0.137 0.000 3.006 42 S HA 0.297 4.767 4.470 0.000 0.000 0.225 42 S C 0.304 174.984 174.600 0.133 0.000 1.097 42 S CA -0.675 57.597 58.200 0.121 0.000 1.260 42 S CB 0.268 63.531 63.200 0.106 0.000 1.085 42 S HN 0.732 nan 8.310 nan 0.000 0.568 43 N N 0.653 119.430 118.700 0.128 0.000 2.197 43 N HA 0.148 4.888 4.740 0.000 0.000 0.201 43 N C 0.939 176.550 175.510 0.169 0.000 1.148 43 N CA 1.068 54.193 53.050 0.124 0.000 0.883 43 N CB 0.716 39.262 38.487 0.098 0.000 1.012 43 N HN 0.836 nan 8.380 nan 0.000 0.507 44 T N -3.140 111.521 114.554 0.179 0.000 2.955 44 T HA 0.225 4.575 4.350 0.000 0.000 0.251 44 T C 0.247 174.870 174.700 -0.128 0.000 1.002 44 T CA 0.292 62.456 62.100 0.107 0.000 0.970 44 T CB 0.433 69.426 68.868 0.210 0.000 1.091 44 T HN -0.024 nan 8.240 nan 0.000 0.495 45 H N 0.472 119.537 119.070 -0.009 0.000 2.977 45 H HA 0.850 5.406 4.556 0.000 0.000 0.350 45 H C -1.001 174.362 175.328 0.057 0.000 1.238 45 H CA -0.632 55.409 56.048 -0.012 0.000 1.124 45 H CB 1.870 31.618 29.762 -0.023 0.000 1.866 45 H HN 0.408 nan 8.280 nan 0.000 0.550 46 A N 1.052 123.985 122.820 0.189 0.000 2.427 46 A HA 0.682 5.002 4.320 0.000 0.000 0.298 46 A C -1.424 176.235 177.584 0.125 0.000 1.036 46 A CA -0.565 51.564 52.037 0.154 0.000 0.701 46 A CB 1.069 20.169 19.000 0.165 0.000 1.250 46 A HN 0.369 nan 8.150 nan 0.000 0.412 47 V N 2.572 122.543 119.914 0.095 0.000 2.823 47 V HA 0.564 4.684 4.120 0.000 0.000 0.312 47 V C -0.519 175.603 176.094 0.047 0.000 1.072 47 V CA -0.521 61.808 62.300 0.048 0.000 0.937 47 V CB 1.911 33.746 31.823 0.020 0.000 1.013 47 V HN 0.795 nan 8.190 nan 0.000 0.430 48 L N 3.852 125.083 121.223 0.015 0.000 2.349 48 L HA 0.686 5.026 4.340 0.000 0.000 0.278 48 L C -1.128 175.737 176.870 -0.008 0.000 0.996 48 L CA -0.691 54.166 54.840 0.028 0.000 0.825 48 L CB 2.061 44.157 42.059 0.061 0.000 1.243 48 L HN 0.397 nan 8.230 nan 0.000 0.412 49 V N 2.533 122.450 119.914 0.004 0.000 2.444 49 V HA 0.792 4.912 4.120 0.000 0.000 0.294 49 V C -0.108 175.992 176.094 0.010 0.000 1.022 49 V CA -0.508 61.784 62.300 -0.013 0.000 0.850 49 V CB 1.565 33.375 31.823 -0.021 0.000 0.992 49 V HN 0.825 nan 8.190 nan 0.000 0.426 50 A N 4.407 127.234 122.820 0.011 0.000 2.414 50 A HA 0.863 5.183 4.320 0.000 0.000 0.306 50 A C -1.269 176.334 177.584 0.031 0.000 1.054 50 A CA -0.660 51.394 52.037 0.029 0.000 0.724 50 A CB 1.680 20.704 19.000 0.041 0.000 1.267 50 A HN 0.846 nan 8.150 nan 0.000 0.418 51 L N 2.141 123.390 121.223 0.043 0.000 2.268 51 L HA 0.371 4.711 4.340 0.000 0.000 0.289 51 L C 0.010 176.935 176.870 0.091 0.000 1.064 51 L CA 0.027 54.901 54.840 0.057 0.000 0.824 51 L CB 0.086 42.177 42.059 0.053 0.000 1.202 51 L HN 0.607 nan 8.230 nan 0.000 0.433 52 K N 5.343 125.817 120.400 0.123 0.000 2.322 52 K HA 0.256 4.576 4.320 0.000 0.000 0.283 52 K C -0.172 176.596 176.600 0.280 0.000 1.042 52 K CA -0.313 56.086 56.287 0.185 0.000 0.958 52 K CB 0.929 33.555 32.500 0.210 0.000 0.984 52 K HN 0.541 nan 8.250 nan 0.000 0.473 53 R N 2.924 123.507 120.500 0.139 0.000 2.428 53 R HA 0.134 4.474 4.340 0.000 0.000 0.294 53 R C -0.636 175.570 176.300 -0.157 0.000 1.000 53 R CA -0.619 55.497 56.100 0.027 0.000 0.960 53 R CB 0.700 31.007 30.300 0.011 0.000 1.076 53 R HN 0.804 nan 8.270 nan 0.000 0.475 54 N N 2.998 121.460 118.700 -0.397 0.000 2.269 54 N HA 0.234 4.974 4.740 0.000 0.000 0.304 54 N C -0.310 175.029 175.510 -0.284 0.000 1.072 54 N CA -0.472 52.257 53.050 -0.536 0.000 0.802 54 N CB 2.007 39.747 38.487 -1.245 0.000 1.348 54 N HN 0.557 nan 8.380 nan 0.000 0.484 55 A N 2.131 124.836 122.820 -0.192 0.000 1.821 55 A HA -0.000 4.320 4.320 0.000 0.000 0.215 55 A C 0.233 177.753 177.584 -0.107 0.000 1.214 55 A CA 1.421 53.390 52.037 -0.114 0.000 0.608 55 A CB -0.748 18.206 19.000 -0.076 0.000 0.862 55 A HN 0.791 nan 8.150 nan 0.000 0.448 56 D N -2.712 117.628 120.400 -0.100 0.000 2.588 56 D HA 0.506 5.146 4.640 0.000 0.000 0.268 56 D C 0.292 176.542 176.300 -0.083 0.000 1.176 56 D CA -0.376 53.582 54.000 -0.070 0.000 1.080 56 D CB 0.597 41.372 40.800 -0.041 0.000 1.186 56 D HN 0.114 nan 8.370 nan 0.000 0.619 57 E N -0.615 119.563 120.200 -0.037 0.000 2.474 57 E HA 0.186 4.536 4.350 0.000 0.000 0.195 57 E C 0.441 177.049 176.600 0.012 0.000 1.039 57 E CA 0.226 56.623 56.400 -0.005 0.000 0.881 57 E CB 0.228 29.938 29.700 0.017 0.000 0.970 57 E HN 0.174 nan 8.360 nan 0.000 0.486 58 L N -0.536 120.684 121.223 -0.005 0.000 2.693 58 L HA 0.235 4.575 4.340 0.000 0.000 0.235 58 L C 0.730 177.601 176.870 0.001 0.000 1.127 58 L CA 0.013 54.857 54.840 0.006 0.000 0.914 58 L CB 0.266 42.326 42.059 0.001 0.000 1.193 58 L HN -0.050 nan 8.230 nan 0.000 0.502 59 S N -1.487 114.198 115.700 -0.025 0.000 2.681 59 S HA 0.689 5.159 4.470 0.000 0.000 0.299 59 S C 0.398 174.984 174.600 -0.024 0.000 1.113 59 S CA -0.204 57.975 58.200 -0.035 0.000 1.013 59 S CB 1.636 64.793 63.200 -0.071 0.000 1.076 59 S HN 0.194 nan 8.310 nan 0.000 0.534 64 Q N 4.511 124.367 119.800 0.093 0.000 2.478 64 Q HA -0.028 4.312 4.340 0.000 0.000 0.323 64 Q C 0.208 176.257 176.000 0.083 0.000 1.087 64 Q CA 0.263 56.108 55.803 0.070 0.000 1.056 64 Q CB 0.588 29.349 28.738 0.038 0.000 1.018 64 Q HN 0.604 nan 8.270 nan 0.000 0.387 65 K N 3.836 124.279 120.400 0.072 0.000 2.527 65 K HA -0.073 4.247 4.320 0.000 0.000 0.278 65 K C -0.313 176.324 176.600 0.060 0.000 0.981 65 K CA 0.426 56.751 56.287 0.065 0.000 1.009 65 K CB 0.662 33.194 32.500 0.053 0.000 0.895 65 K HN 0.545 nan 8.250 nan 0.000 0.493 66 K N 2.284 122.720 120.400 0.061 0.000 2.477 66 K HA 0.205 4.525 4.320 0.000 0.000 0.208 66 K C -0.393 176.246 176.600 0.065 0.000 1.117 66 K CA -0.227 56.096 56.287 0.061 0.000 1.039 66 K CB 0.436 32.974 32.500 0.062 0.000 0.937 66 K HN 0.498 nan 8.250 nan 0.000 0.570 67 I N 1.752 122.364 120.570 0.069 0.000 2.406 67 I HA 0.352 4.522 4.170 0.000 0.000 0.290 67 I C -0.577 175.607 176.117 0.113 0.000 0.999 67 I CA -0.610 60.751 61.300 0.101 0.000 1.124 67 I CB 1.610 39.667 38.000 0.095 0.000 1.289 67 I HN -0.120 nan 8.210 nan 0.000 0.441 68 I N 5.691 126.329 120.570 0.114 0.000 2.498 68 I HA 0.374 4.544 4.170 0.000 0.000 0.290 68 I C -0.235 175.886 176.117 0.006 0.000 1.032 68 I CA -0.839 60.499 61.300 0.063 0.000 1.073 68 I CB 1.849 39.849 38.000 0.001 0.000 1.251 68 I HN 0.467 nan 8.210 nan 0.000 0.426 69 K N 4.415 124.828 120.400 0.023 0.000 2.234 69 K HA 0.316 4.636 4.320 0.000 0.000 0.282 69 K C -0.025 176.416 176.600 -0.264 0.000 1.039 69 K CA -0.384 55.781 56.287 -0.205 0.000 0.928 69 K CB 1.196 33.761 32.500 0.107 0.000 1.039 69 K HN 0.815 nan 8.250 nan 0.000 0.470 70 C N 2.788 121.829 119.300 -0.431 0.000 2.609 70 C HA 0.271 4.731 4.460 0.000 0.000 0.305 70 C C 0.277 175.128 174.990 -0.232 0.000 1.319 70 C CA -0.072 58.769 59.018 -0.296 0.000 1.793 70 C CB -0.347 27.193 27.740 -0.335 0.000 2.260 70 C HN 0.906 nan 8.230 nan 0.000 0.535 71 D N -1.467 118.769 120.400 -0.273 0.000 2.710 71 D HA 0.113 4.753 4.640 0.000 0.000 0.276 71 D C 0.147 176.405 176.300 -0.071 0.000 1.267 71 D CA -0.312 53.615 54.000 -0.121 0.000 0.772 71 D CB 0.722 41.484 40.800 -0.063 0.000 1.299 71 D HN -0.222 nan 8.370 nan 0.000 0.421 72 E N -0.360 119.887 120.200 0.077 0.000 2.219 72 E HA -0.205 4.145 4.350 0.000 0.000 0.198 72 E C 1.039 177.754 176.600 0.191 0.000 0.998 72 E CA 1.475 57.954 56.400 0.132 0.000 0.818 72 E CB -0.390 29.388 29.700 0.130 0.000 0.741 72 E HN 0.620 nan 8.360 nan 0.000 0.477 73 H N -3.060 116.029 119.070 0.033 0.000 2.672 73 H HA 0.524 5.080 4.556 0.000 0.000 0.277 73 H C 0.571 175.912 175.328 0.023 0.000 1.074 73 H CA -0.357 55.734 56.048 0.073 0.000 1.173 73 H CB 0.429 30.233 29.762 0.070 0.000 1.558 73 H HN -0.095 nan 8.280 nan 0.000 0.539 74 M N 0.815 120.082 119.600 -0.555 0.000 2.531 74 M HA 0.588 5.068 4.480 0.000 0.000 0.286 74 M C -1.499 174.174 176.300 -1.046 0.000 1.232 74 M CA -0.507 54.405 55.300 -0.646 0.000 0.877 74 M CB 2.589 34.756 32.600 -0.723 0.000 1.726 74 M HN 0.446 nan 8.290 nan 0.000 0.463 75 G N 2.738 110.930 108.800 -1.013 0.000 2.576 75 G HA2 0.647 4.607 3.960 0.000 0.000 0.290 75 G HA3 0.647 4.607 3.960 0.000 0.000 0.290 75 G C -2.317 172.378 174.900 -0.342 0.000 1.442 75 G CA -0.793 43.522 45.100 -1.309 0.000 0.792 75 G HN 1.006 nan 8.290 nan 0.000 0.491 76 L N -1.525 119.627 121.223 -0.118 0.000 2.491 76 L HA 0.994 5.334 4.340 0.000 0.000 0.254 76 L C -0.564 176.359 176.870 0.088 0.000 1.048 76 L CA -0.944 53.903 54.840 0.012 0.000 0.855 76 L CB 1.916 43.939 42.059 -0.060 0.000 1.466 76 L HN 0.941 nan 8.230 nan 0.000 0.409 77 S N 1.256 117.004 115.700 0.081 0.000 2.536 77 S HA 0.810 5.280 4.470 0.000 0.000 0.298 77 S C -0.713 173.931 174.600 0.072 0.000 1.083 77 S CA -0.750 57.498 58.200 0.081 0.000 0.995 77 S CB 1.821 65.070 63.200 0.082 0.000 1.058 77 S HN 0.856 nan 8.310 nan 0.000 0.488 78 L N -0.554 120.710 121.223 0.069 0.000 2.333 78 L HA 1.062 5.402 4.340 0.000 0.000 0.269 78 L C -0.488 176.426 176.870 0.074 0.000 1.010 78 L CA -1.140 53.745 54.840 0.075 0.000 0.818 78 L CB 1.442 43.541 42.059 0.066 0.000 1.306 78 L HN 0.988 nan 8.230 nan 0.000 0.430 79 A N 1.056 123.925 122.820 0.081 0.000 2.599 79 A HA 0.881 5.201 4.320 0.000 0.000 0.281 79 A C 0.034 177.662 177.584 0.074 0.000 1.137 79 A CA 0.330 52.410 52.037 0.070 0.000 0.767 79 A CB 0.266 19.305 19.000 0.065 0.000 1.266 79 A HN 1.826 nan 8.150 nan 0.000 0.420 80 G N 0.526 109.366 108.800 0.067 0.000 2.295 80 G HA2 0.203 4.163 3.960 0.000 0.000 0.155 80 G HA3 0.203 4.163 3.960 0.000 0.000 0.155 80 G C -0.985 173.955 174.900 0.066 0.000 1.307 80 G CA -0.634 44.507 45.100 0.068 0.000 1.140 80 G HN 0.955 nan 8.290 nan 0.000 0.470 81 L N 2.101 123.370 121.223 0.077 0.000 2.456 81 L HA 0.412 4.752 4.340 0.000 0.000 0.277 81 L C 2.127 179.041 176.870 0.073 0.000 1.124 81 L CA 0.226 55.108 54.840 0.069 0.000 0.880 81 L CB 0.949 43.053 42.059 0.074 0.000 1.192 81 L HN 0.892 nan 8.230 nan 0.000 0.463 82 A N 6.444 129.297 122.820 0.057 0.000 1.873 82 A HA -0.130 4.190 4.320 0.000 0.000 0.218 82 A C -0.225 177.393 177.584 0.057 0.000 1.193 82 A CA 1.592 53.661 52.037 0.053 0.000 0.629 82 A CB -1.466 17.558 19.000 0.041 0.000 0.826 82 A HN 0.642 nan 8.150 nan 0.000 0.447 83 P HA -0.167 nan 4.420 nan 0.000 0.216 83 P C 0.451 177.800 177.300 0.082 0.000 1.157 83 P CA 1.708 64.841 63.100 0.054 0.000 0.880 83 P CB -0.189 31.536 31.700 0.042 0.000 0.791 84 D N -1.214 119.255 120.400 0.114 0.000 2.218 84 D HA -0.105 4.535 4.640 0.000 0.000 0.204 84 D C 1.925 178.313 176.300 0.147 0.000 0.976 84 D CA 1.389 55.510 54.000 0.202 0.000 0.853 84 D CB -0.727 40.239 40.800 0.276 0.000 0.939 84 D HN 0.111 nan 8.370 nan 0.000 0.481 85 A N 0.320 123.195 122.820 0.091 0.000 1.970 85 A HA -0.089 4.231 4.320 0.000 0.000 0.216 85 A C 2.125 179.718 177.584 0.016 0.000 1.170 85 A CA 1.031 53.091 52.037 0.039 0.000 0.645 85 A CB -0.319 18.709 19.000 0.046 0.000 0.816 85 A HN 0.110 nan 8.150 nan 0.000 0.447 86 R N -0.222 120.299 120.500 0.036 0.000 2.073 86 R HA -0.092 4.248 4.340 0.000 0.000 0.234 86 R C 1.880 178.197 176.300 0.028 0.000 1.134 86 R CA 1.827 57.943 56.100 0.027 0.000 0.952 86 R CB -0.463 29.857 30.300 0.034 0.000 0.850 86 R HN 0.246 nan 8.270 nan 0.000 0.433 87 V N 1.537 121.484 119.914 0.056 0.000 2.255 87 V HA -0.284 3.836 4.120 0.000 0.000 0.247 87 V C 2.414 178.529 176.094 0.034 0.000 1.051 87 V CA 1.960 64.304 62.300 0.074 0.000 1.018 87 V CB -0.438 31.480 31.823 0.158 0.000 0.641 87 V HN 0.360 nan 8.190 nan 0.000 0.445 88 L N 0.649 121.845 121.223 -0.045 0.000 2.093 88 L HA -0.148 4.192 4.340 0.000 0.000 0.208 88 L C 2.720 179.535 176.870 -0.091 0.000 1.085 88 L CA 1.838 56.583 54.840 -0.158 0.000 0.755 88 L CB -0.733 41.108 42.059 -0.362 0.000 0.904 88 L HN 0.574 nan 8.230 nan 0.000 0.435 89 S N -0.720 114.930 115.700 -0.083 0.000 2.387 89 S HA -0.201 4.269 4.470 0.000 0.000 0.226 89 S C 1.846 176.406 174.600 -0.067 0.000 1.026 89 S CA 1.175 59.319 58.200 -0.094 0.000 0.972 89 S CB -0.602 62.552 63.200 -0.076 0.000 0.814 89 S HN 0.458 nan 8.310 nan 0.000 0.477 90 N N 0.587 119.276 118.700 -0.018 0.000 2.120 90 N HA -0.197 4.543 4.740 0.000 0.000 0.188 90 N C 1.713 177.232 175.510 0.016 0.000 1.024 90 N CA 1.587 54.637 53.050 -0.001 0.000 0.852 90 N CB -0.441 38.061 38.487 0.026 0.000 1.003 90 N HN 0.689 nan 8.380 nan 0.000 0.424 91 Y N 0.904 121.154 120.300 -0.085 0.000 2.181 91 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 91 Y C 2.344 178.184 175.900 -0.099 0.000 1.146 91 Y CA 1.036 59.082 58.100 -0.089 0.000 1.164 91 Y CB -0.302 38.089 38.460 -0.116 0.000 0.982 91 Y HN 0.041 nan 8.280 nan 0.000 0.515 92 L N 1.077 122.150 121.223 -0.250 0.000 2.141 92 L HA -0.117 4.223 4.340 0.000 0.000 0.209 92 L C 2.261 178.974 176.870 -0.263 0.000 1.094 92 L CA 1.532 56.171 54.840 -0.336 0.000 0.763 92 L CB -0.666 41.250 42.059 -0.239 0.000 0.908 92 L HN 0.147 nan 8.230 nan 0.000 0.437 93 R N -1.183 119.208 120.500 -0.182 0.000 2.092 93 R HA -0.134 4.206 4.340 0.000 0.000 0.231 93 R C 2.179 178.414 176.300 -0.109 0.000 1.119 93 R CA 1.570 57.592 56.100 -0.130 0.000 0.970 93 R CB -0.204 30.044 30.300 -0.086 0.000 0.864 93 R HN 0.561 nan 8.270 nan 0.000 0.440 94 Q N -0.137 119.583 119.800 -0.133 0.000 2.049 94 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 94 Q C 2.120 178.056 176.000 -0.105 0.000 0.971 94 Q CA 0.801 56.548 55.803 -0.093 0.000 0.833 94 Q CB 0.053 28.743 28.738 -0.080 0.000 0.896 94 Q HN 0.208 nan 8.270 nan 0.000 0.434 95 Q N 0.188 119.823 119.800 -0.275 0.000 2.135 95 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 95 Q C 2.183 178.157 176.000 -0.043 0.000 0.981 95 Q CA 1.095 56.769 55.803 -0.216 0.000 0.856 95 Q CB -0.634 27.851 28.738 -0.422 0.000 0.902 95 Q HN 0.423 nan 8.270 nan 0.000 0.425 96 C N 0.563 119.820 119.300 -0.072 0.000 2.462 96 C HA -0.078 4.382 4.460 0.000 0.000 0.278 96 C C 2.570 177.586 174.990 0.044 0.000 1.253 96 C CA 0.613 59.632 59.018 0.001 0.000 1.713 96 C CB -1.249 26.473 27.740 -0.031 0.000 2.049 96 C HN 0.640 nan 8.230 nan 0.000 0.477 97 N N -0.850 117.866 118.700 0.027 0.000 2.094 97 N HA -0.236 4.504 4.740 0.000 0.000 0.191 97 N C 1.800 177.355 175.510 0.076 0.000 1.023 97 N CA 1.642 54.716 53.050 0.040 0.000 0.857 97 N CB -0.268 38.236 38.487 0.029 0.000 1.013 97 N HN 0.653 nan 8.380 nan 0.000 0.426 98 Y N 1.394 121.687 120.300 -0.013 0.000 2.145 98 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 98 Y C 2.891 178.835 175.900 0.073 0.000 1.145 98 Y CA 1.777 59.886 58.100 0.016 0.000 1.148 98 Y CB -0.838 37.630 38.460 0.014 0.000 0.981 98 Y HN -0.017 nan 8.280 nan 0.000 0.507 99 S N -0.899 114.885 115.700 0.141 0.000 2.374 99 S HA -0.226 4.244 4.470 0.000 0.000 0.227 99 S C 2.211 176.848 174.600 0.062 0.000 1.037 99 S CA 1.845 60.123 58.200 0.132 0.000 1.024 99 S CB -0.587 62.674 63.200 0.102 0.000 0.861 99 S HN 0.614 nan 8.310 nan 0.000 0.456 100 S N 1.402 117.109 115.700 0.012 0.000 2.345 100 S HA 0.074 4.544 4.470 0.000 0.000 0.219 100 S C 1.848 176.410 174.600 -0.065 0.000 1.031 100 S CA 1.278 59.469 58.200 -0.015 0.000 0.984 100 S CB -0.547 62.648 63.200 -0.009 0.000 0.874 100 S HN 0.444 nan 8.310 nan 0.000 0.451 101 L N 1.102 122.266 121.223 -0.099 0.000 2.042 101 L HA -0.094 4.246 4.340 0.000 0.000 0.210 101 L C 2.318 179.040 176.870 -0.247 0.000 1.076 101 L CA 0.975 55.731 54.840 -0.141 0.000 0.749 101 L CB -0.626 41.364 42.059 -0.115 0.000 0.893 101 L HN 0.193 nan 8.230 nan 0.000 0.432 102 V N -1.628 118.034 119.914 -0.421 0.000 2.446 102 V HA -0.132 3.988 4.120 0.000 0.000 0.244 102 V C 1.570 177.233 176.094 -0.718 0.000 1.039 102 V CA 1.514 63.413 62.300 -0.669 0.000 1.045 102 V CB -0.237 30.909 31.823 -1.127 0.000 0.681 102 V HN 0.269 nan 8.190 nan 0.000 0.459 103 F N -0.709 119.117 119.950 -0.207 0.000 2.682 103 F HA 0.352 4.879 4.527 0.000 0.000 0.308 103 F C 1.175 176.917 175.800 -0.098 0.000 1.093 103 F CA 0.102 58.025 58.000 -0.128 0.000 1.244 103 F CB -0.434 38.502 39.000 -0.106 0.000 1.052 103 F HN 0.162 nan 8.300 nan 0.000 0.573 104 N N 1.835 120.552 118.700 0.028 0.000 2.727 104 N HA -0.260 4.480 4.740 0.000 0.000 0.249 104 N C -0.030 175.490 175.510 0.016 0.000 1.048 104 N CA 0.087 53.137 53.050 0.001 0.000 0.714 104 N CB -0.346 38.133 38.487 -0.013 0.000 0.959 104 N HN 0.395 nan 8.380 nan 0.000 0.544 105 R N 1.158 121.676 120.500 0.030 0.000 2.574 105 R HA 0.294 4.634 4.340 0.000 0.000 0.288 105 R C -1.030 175.240 176.300 -0.050 0.000 1.004 105 R CA -0.731 55.363 56.100 -0.011 0.000 0.895 105 R CB 1.051 31.355 30.300 0.008 0.000 1.191 105 R HN 0.057 nan 8.270 nan 0.000 0.444 106 K N 3.152 123.472 120.400 -0.134 0.000 2.298 106 K HA 0.112 4.432 4.320 0.000 0.000 0.280 106 K C -0.207 176.311 176.600 -0.137 0.000 1.032 106 K CA -0.562 55.574 56.287 -0.252 0.000 0.958 106 K CB 0.751 32.880 32.500 -0.618 0.000 0.978 106 K HN 0.319 nan 8.250 nan 0.000 0.472 107 L N 3.110 124.351 121.223 0.030 0.000 2.462 107 L HA 0.057 4.397 4.340 0.000 0.000 0.272 107 L C -0.233 176.702 176.870 0.108 0.000 1.166 107 L CA 0.553 55.435 54.840 0.071 0.000 0.880 107 L CB 0.158 42.262 42.059 0.075 0.000 1.142 107 L HN 0.742 nan 8.230 nan 0.000 0.473 108 A N 4.837 127.650 122.820 -0.012 0.000 2.488 108 A HA 0.252 4.572 4.320 0.000 0.000 0.249 108 A C 1.288 178.801 177.584 -0.119 0.000 1.083 108 A CA -0.041 51.954 52.037 -0.069 0.000 0.768 108 A CB 0.291 19.228 19.000 -0.106 0.000 1.017 108 A HN 0.784 nan 8.150 nan 0.000 0.496 109 V N 2.312 122.110 119.914 -0.194 0.000 2.469 109 V HA -0.246 3.874 4.120 0.000 0.000 0.251 109 V C 2.413 178.331 176.094 -0.293 0.000 1.064 109 V CA 2.498 64.654 62.300 -0.239 0.000 1.066 109 V CB -0.923 30.743 31.823 -0.263 0.000 0.667 109 V HN 1.104 nan 8.190 nan 0.000 0.461 110 E N 0.311 120.293 120.200 -0.364 0.000 2.106 110 E HA -0.263 4.087 4.350 0.000 0.000 0.192 110 E C 2.354 178.700 176.600 -0.422 0.000 0.984 110 E CA 1.280 57.455 56.400 -0.377 0.000 0.806 110 E CB -0.057 29.471 29.700 -0.286 0.000 0.750 110 E HN 0.511 nan 8.360 nan 0.000 0.458 111 R N -0.014 120.375 120.500 -0.186 0.000 2.090 111 R HA -0.000 4.340 4.340 0.000 0.000 0.228 111 R C 2.150 178.407 176.300 -0.072 0.000 1.110 111 R CA 1.235 57.319 56.100 -0.027 0.000 0.973 111 R CB -0.285 30.017 30.300 0.003 0.000 0.869 111 R HN 0.208 nan 8.270 nan 0.000 0.440 112 A N 0.038 122.781 122.820 -0.128 0.000 1.940 112 A HA -0.080 4.240 4.320 0.000 0.000 0.219 112 A C 2.304 179.811 177.584 -0.127 0.000 1.176 112 A CA 1.750 53.708 52.037 -0.132 0.000 0.631 112 A CB -1.327 17.575 19.000 -0.163 0.000 0.814 112 A HN 0.559 nan 8.150 nan 0.000 0.446 113 G N -1.150 107.540 108.800 -0.184 0.000 2.421 113 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 113 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 113 G C 1.458 176.322 174.900 -0.060 0.000 1.171 113 G CA 1.090 46.100 45.100 -0.150 0.000 0.775 113 G HN 0.645 nan 8.290 nan 0.000 0.543 114 H N 0.609 119.677 119.070 -0.002 0.000 2.352 114 H HA -0.011 4.545 4.556 0.000 0.000 0.299 114 H C 2.721 178.068 175.328 0.033 0.000 1.097 114 H CA 1.117 57.173 56.048 0.013 0.000 1.311 114 H CB -0.520 29.239 29.762 -0.005 0.000 1.377 114 H HN 0.275 nan 8.280 nan 0.000 0.504 115 L N 0.025 121.336 121.223 0.147 0.000 2.093 115 L HA -0.143 4.197 4.340 0.000 0.000 0.208 115 L C 2.651 179.624 176.870 0.172 0.000 1.085 115 L CA 0.654 55.587 54.840 0.156 0.000 0.755 115 L CB -0.391 41.730 42.059 0.103 0.000 0.904 115 L HN 0.153 nan 8.230 nan 0.000 0.435 116 L N -0.857 120.408 121.223 0.069 0.000 2.072 116 L HA -0.244 4.096 4.340 0.000 0.000 0.205 116 L C 2.953 179.882 176.870 0.098 0.000 1.079 116 L CA 1.094 55.898 54.840 -0.059 0.000 0.752 116 L CB -0.558 41.317 42.059 -0.307 0.000 0.906 116 L HN 0.496 nan 8.230 nan 0.000 0.436 117 C N 0.560 119.977 119.300 0.195 0.000 2.413 117 C HA -0.211 4.249 4.460 0.000 0.000 0.277 117 C C 2.454 177.535 174.990 0.151 0.000 1.228 117 C CA 1.397 60.554 59.018 0.232 0.000 1.731 117 C CB -0.724 27.124 27.740 0.179 0.000 2.042 117 C HN 0.530 nan 8.230 nan 0.000 0.468 118 D N 0.264 120.730 120.400 0.111 0.000 2.182 118 D HA -0.144 4.496 4.640 0.000 0.000 0.201 118 D C 2.235 178.556 176.300 0.034 0.000 0.986 118 D CA 1.287 55.328 54.000 0.068 0.000 0.847 118 D CB -0.516 40.321 40.800 0.063 0.000 0.942 118 D HN 0.675 nan 8.370 nan 0.000 0.467 119 K N 0.307 120.703 120.400 -0.007 0.000 2.103 119 K HA -0.008 4.312 4.320 0.000 0.000 0.204 119 K C 1.961 178.580 176.600 0.032 0.000 1.052 119 K CA 0.934 57.156 56.287 -0.108 0.000 0.945 119 K CB 0.083 32.354 32.500 -0.382 0.000 0.722 119 K HN 0.020 nan 8.250 nan 0.000 0.443 120 A N 1.133 124.011 122.820 0.097 0.000 1.898 120 A HA -0.175 4.145 4.320 0.000 0.000 0.216 120 A C 2.088 179.785 177.584 0.188 0.000 1.181 120 A CA 1.115 53.303 52.037 0.252 0.000 0.620 120 A CB -0.550 18.655 19.000 0.343 0.000 0.819 120 A HN 0.358 nan 8.150 nan 0.000 0.442 121 Q N 0.516 120.383 119.800 0.113 0.000 2.112 121 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 121 Q C 1.829 177.854 176.000 0.043 0.000 0.987 121 Q CA 2.176 58.017 55.803 0.063 0.000 0.858 121 Q CB -0.255 28.512 28.738 0.049 0.000 0.905 121 Q HN 0.734 nan 8.270 nan 0.000 0.420 122 K N 0.166 120.593 120.400 0.045 0.000 2.103 122 K HA -0.085 4.235 4.320 0.000 0.000 0.207 122 K C 1.519 178.124 176.600 0.008 0.000 1.048 122 K CA 1.234 57.534 56.287 0.020 0.000 0.930 122 K CB -0.140 32.367 32.500 0.012 0.000 0.716 122 K HN 0.309 nan 8.250 nan 0.000 0.444 123 N N 0.831 119.550 118.700 0.032 0.000 2.485 123 N HA -0.046 4.694 4.740 0.000 0.000 0.199 123 N C 0.570 176.057 175.510 -0.038 0.000 1.236 123 N CA 0.930 53.965 53.050 -0.025 0.000 0.852 123 N CB 0.428 38.877 38.487 -0.063 0.000 1.018 123 N HN 0.318 nan 8.380 nan 0.000 0.457 124 T N -4.136 110.400 114.554 -0.030 0.000 3.087 124 T HA 0.120 4.470 4.350 0.000 0.000 0.283 124 T C 0.979 175.623 174.700 -0.093 0.000 0.956 124 T CA -0.317 61.745 62.100 -0.063 0.000 0.894 124 T CB 0.545 69.382 68.868 -0.051 0.000 1.160 124 T HN -0.006 nan 8.240 nan 0.000 0.532 125 Q N 0.370 120.132 119.800 -0.064 0.000 2.157 125 Q HA 0.424 4.764 4.340 0.000 0.000 0.235 125 Q C -0.568 175.410 176.000 -0.036 0.000 0.803 125 Q CA -0.123 55.640 55.803 -0.067 0.000 0.967 125 Q CB 1.067 29.782 28.738 -0.038 0.000 1.150 125 Q HN 0.389 nan 8.270 nan 0.000 0.482 126 S N 0.078 115.764 115.700 -0.024 0.000 2.503 126 S HA 0.312 4.782 4.470 0.000 0.000 0.301 126 S C -1.210 173.410 174.600 0.033 0.000 1.087 126 S CA -0.616 57.591 58.200 0.012 0.000 1.042 126 S CB 1.000 64.201 63.200 0.003 0.000 1.043 126 S HN 0.293 nan 8.310 nan 0.000 0.489 127 Y N 1.960 122.229 120.300 -0.052 0.000 2.457 127 Y HA 0.397 4.947 4.550 0.000 0.000 0.341 127 Y C 1.408 177.280 175.900 -0.047 0.000 1.240 127 Y CA 1.574 59.644 58.100 -0.049 0.000 1.437 127 Y CB 0.030 38.467 38.460 -0.039 0.000 1.328 127 Y HN 0.945 nan 8.280 nan 0.000 0.588 128 G N 2.062 110.316 108.800 -0.910 0.000 2.347 128 G HA2 -0.272 3.688 3.960 0.000 0.000 0.247 128 G HA3 -0.272 3.688 3.960 0.000 0.000 0.247 128 G C 0.584 175.280 174.900 -0.340 0.000 1.037 128 G CA 0.292 44.984 45.100 -0.680 0.000 0.622 128 G HN 1.296 nan 8.290 nan 0.000 0.521 129 G N -0.138 108.520 108.800 -0.237 0.000 2.543 129 G HA2 0.736 4.696 3.960 0.000 0.000 0.290 129 G HA3 0.736 4.696 3.960 0.000 0.000 0.290 129 G C 0.004 174.798 174.900 -0.177 0.000 1.310 129 G CA 0.066 45.054 45.100 -0.187 0.000 1.025 129 G HN 1.237 nan 8.290 nan 0.000 0.502 130 R N -0.773 119.616 120.500 -0.184 0.000 2.725 130 R HA 0.573 4.913 4.340 0.000 0.000 0.277 130 R C -3.162 173.023 176.300 -0.190 0.000 0.987 130 R CA -1.582 54.424 56.100 -0.156 0.000 0.901 130 R CB 1.556 31.775 30.300 -0.135 0.000 1.207 130 R HN 0.244 nan 8.270 nan 0.000 0.463 131 P HA 0.058 nan 4.420 nan 0.000 0.272 131 P C -1.147 176.105 177.300 -0.080 0.000 1.240 131 P CA -0.214 62.847 63.100 -0.064 0.000 0.791 131 P CB 0.232 31.928 31.700 -0.006 0.000 0.978 132 Y N -0.333 119.991 120.300 0.039 0.000 2.346 132 Y HA 0.372 4.922 4.550 0.000 0.000 0.330 132 Y C 1.776 177.713 175.900 0.063 0.000 1.178 132 Y CA 0.485 58.626 58.100 0.069 0.000 1.331 132 Y CB 0.189 38.734 38.460 0.142 0.000 1.253 132 Y HN 0.389 nan 8.280 nan 0.000 0.529 133 G N 2.387 111.298 108.800 0.186 0.000 4.178 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.287 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.287 133 G C -1.265 173.719 174.900 0.139 0.000 1.293 133 G CA -0.124 45.054 45.100 0.129 0.000 1.393 133 G HN 0.492 nan 8.290 nan 0.000 0.623 134 V N -0.298 119.725 119.914 0.182 0.000 3.048 134 V HA 0.855 4.975 4.120 0.000 0.000 0.303 134 V C -0.035 176.172 176.094 0.189 0.000 1.214 134 V CA -0.300 62.102 62.300 0.169 0.000 0.984 134 V CB 2.256 34.185 31.823 0.177 0.000 1.054 134 V HN 0.456 nan 8.190 nan 0.000 0.430 135 G N 4.403 113.291 108.800 0.147 0.000 2.389 135 G HA2 0.735 4.695 3.960 0.000 0.000 0.328 135 G HA3 0.735 4.695 3.960 0.000 0.000 0.328 135 G C -1.475 173.558 174.900 0.221 0.000 1.133 135 G CA -0.624 44.563 45.100 0.146 0.000 0.891 135 G HN 0.769 nan 8.290 nan 0.000 0.485 136 L N 0.928 122.341 121.223 0.317 0.000 2.401 136 L HA 0.511 4.851 4.340 0.000 0.000 0.266 136 L C -0.669 176.304 176.870 0.173 0.000 0.991 136 L CA -0.740 54.237 54.840 0.230 0.000 0.818 136 L CB 2.485 44.656 42.059 0.186 0.000 1.321 136 L HN 0.221 nan 8.230 nan 0.000 0.413 137 L N 4.150 125.436 121.223 0.105 0.000 2.319 137 L HA 0.544 4.884 4.340 0.000 0.000 0.281 137 L C -0.968 175.940 176.870 0.062 0.000 1.005 137 L CA -0.484 54.408 54.840 0.087 0.000 0.828 137 L CB 1.902 44.011 42.059 0.084 0.000 1.227 137 L HN 0.427 nan 8.230 nan 0.000 0.415 138 I N 4.993 125.588 120.570 0.042 0.000 2.377 138 I HA 0.458 4.628 4.170 0.000 0.000 0.293 138 I C 0.053 176.193 176.117 0.038 0.000 0.987 138 I CA -0.279 61.023 61.300 0.003 0.000 1.185 138 I CB 1.670 39.635 38.000 -0.057 0.000 1.341 138 I HN 0.415 nan 8.210 nan 0.000 0.455 139 I N 2.231 122.839 120.570 0.064 0.000 2.740 139 I HA 1.067 5.237 4.170 0.000 0.000 0.303 139 I C -0.225 175.955 176.117 0.106 0.000 1.044 139 I CA -0.442 60.933 61.300 0.125 0.000 1.064 139 I CB 2.313 40.429 38.000 0.194 0.000 1.249 139 I HN 0.649 nan 8.210 nan 0.000 0.433 140 G N 2.873 111.769 108.800 0.161 0.000 2.519 140 G HA2 0.414 4.374 3.960 0.000 0.000 0.292 140 G HA3 0.414 4.374 3.960 0.000 0.000 0.292 140 G C -2.712 172.370 174.900 0.304 0.000 1.507 140 G CA -0.570 44.626 45.100 0.161 0.000 0.806 140 G HN 0.680 nan 8.290 nan 0.000 0.523 141 Y N 2.150 122.554 120.300 0.173 0.000 2.345 141 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 141 Y C -0.302 175.726 175.900 0.214 0.000 0.959 141 Y CA -0.838 57.358 58.100 0.161 0.000 1.204 141 Y CB 1.213 39.715 38.460 0.070 0.000 1.135 141 Y HN 0.848 nan 8.280 nan 0.000 0.477 142 D N 2.001 122.353 120.400 -0.080 0.000 2.723 142 D HA 0.255 4.895 4.640 0.000 0.000 0.247 142 D C 0.232 176.393 176.300 -0.230 0.000 1.134 142 D CA -0.638 53.319 54.000 -0.073 0.000 1.099 142 D CB 0.684 41.494 40.800 0.017 0.000 1.287 142 D HN 0.282 nan 8.370 nan 0.000 0.634 143 K N -0.925 119.394 120.400 -0.135 0.000 2.574 143 K HA 0.017 4.337 4.320 0.000 0.000 0.193 143 K C 0.445 176.982 176.600 -0.105 0.000 1.035 143 K CA 0.825 57.040 56.287 -0.121 0.000 0.982 143 K CB -0.272 32.180 32.500 -0.080 0.000 0.795 143 K HN 0.465 nan 8.250 nan 0.000 0.491 144 S N -1.353 114.297 115.700 -0.082 0.000 2.941 144 S HA 0.354 4.824 4.470 0.000 0.000 0.251 144 S C 0.482 174.996 174.600 -0.142 0.000 1.029 144 S CA -0.185 57.999 58.200 -0.027 0.000 1.062 144 S CB 0.873 64.128 63.200 0.092 0.000 0.977 144 S HN 0.387 nan 8.310 nan 0.000 0.552 145 G N 1.342 109.888 108.800 -0.422 0.000 2.548 145 G HA2 0.296 4.256 3.960 0.000 0.000 0.208 145 G HA3 0.296 4.256 3.960 0.000 0.000 0.208 145 G C -0.021 174.529 174.900 -0.584 0.000 1.308 145 G CA -0.420 44.329 45.100 -0.585 0.000 0.924 145 G HN 1.457 nan 8.290 nan 0.000 0.540 146 A N 0.227 122.965 122.820 -0.137 0.000 2.371 146 A HA 0.716 5.036 4.320 0.000 0.000 0.257 146 A C 0.146 177.503 177.584 -0.378 0.000 1.089 146 A CA 0.316 52.380 52.037 0.045 0.000 0.794 146 A CB 0.304 19.410 19.000 0.176 0.000 1.029 146 A HN 1.115 nan 8.150 nan 0.000 0.488 147 H N 0.142 119.265 119.070 0.089 0.000 3.012 147 H HA 0.591 5.147 4.556 0.000 0.000 0.367 147 H C -1.753 173.596 175.328 0.034 0.000 1.211 147 H CA -0.567 55.495 56.048 0.024 0.000 1.139 147 H CB 1.775 31.527 29.762 -0.016 0.000 1.838 147 H HN 0.580 nan 8.280 nan 0.000 0.550 148 L N 2.634 123.939 121.223 0.137 0.000 2.470 148 L HA 0.447 4.787 4.340 0.000 0.000 0.268 148 L C -1.999 174.901 176.870 0.050 0.000 0.964 148 L CA -0.511 54.381 54.840 0.087 0.000 0.839 148 L CB 1.520 43.626 42.059 0.078 0.000 1.276 148 L HN 0.338 nan 8.230 nan 0.000 0.403 149 L N 3.726 124.974 121.223 0.042 0.000 2.381 149 L HA 0.608 4.948 4.340 0.000 0.000 0.268 149 L C -0.447 176.457 176.870 0.056 0.000 0.997 149 L CA -0.230 54.626 54.840 0.027 0.000 0.818 149 L CB 2.002 44.059 42.059 -0.003 0.000 1.310 149 L HN 0.666 nan 8.230 nan 0.000 0.416 150 E N 2.138 122.374 120.200 0.060 0.000 2.165 150 E HA 0.300 4.650 4.350 0.000 0.000 0.266 150 E C -1.778 174.888 176.600 0.111 0.000 0.889 150 E CA -0.590 55.858 56.400 0.079 0.000 0.756 150 E CB 1.225 30.953 29.700 0.047 0.000 1.131 150 E HN 0.397 nan 8.360 nan 0.000 0.411 151 F N 4.464 124.409 119.950 -0.009 0.000 2.411 151 F HA 0.351 4.878 4.527 0.000 0.000 0.352 151 F C -0.783 175.016 175.800 -0.002 0.000 1.123 151 F CA -0.482 57.509 58.000 -0.015 0.000 1.044 151 F CB 1.046 40.027 39.000 -0.032 0.000 1.135 151 F HN 0.305 nan 8.300 nan 0.000 0.461 152 Q N 7.305 126.600 119.800 -0.841 0.000 2.342 152 Q HA 0.320 4.660 4.340 0.000 0.000 0.267 152 Q C -2.086 173.314 176.000 -1.000 0.000 1.038 152 Q CA -2.252 53.132 55.803 -0.698 0.000 0.832 152 Q CB 1.828 30.383 28.738 -0.304 0.000 1.323 152 Q HN 0.414 nan 8.270 nan 0.000 0.448 153 P HA -0.185 nan 4.420 nan 0.000 0.222 153 P C 1.081 178.287 177.300 -0.157 0.000 1.142 153 P CA 1.466 64.406 63.100 -0.267 0.000 0.788 153 P CB 0.312 31.995 31.700 -0.028 0.000 0.767 154 S N -2.149 113.436 115.700 -0.191 0.000 2.474 154 S HA 0.051 4.521 4.470 0.000 0.000 0.235 154 S C 1.814 176.365 174.600 -0.082 0.000 0.997 154 S CA 1.082 59.219 58.200 -0.105 0.000 0.949 154 S CB -1.163 61.978 63.200 -0.097 0.000 0.766 154 S HN 0.299 nan 8.310 nan 0.000 0.517 155 G N 0.989 109.701 108.800 -0.148 0.000 2.218 155 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 155 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 155 G C -0.217 174.666 174.900 -0.027 0.000 0.994 155 G CA -0.226 44.857 45.100 -0.028 0.000 0.637 155 G HN 0.488 nan 8.290 nan 0.000 0.505 156 N N 0.793 119.434 118.700 -0.097 0.000 2.442 156 N HA 0.425 5.165 4.740 0.000 0.000 0.265 156 N C -0.412 175.068 175.510 -0.050 0.000 1.138 156 N CA 0.406 53.425 53.050 -0.053 0.000 0.956 156 N CB 2.001 40.453 38.487 -0.058 0.000 1.067 156 N HN 0.150 nan 8.380 nan 0.000 0.474 157 V N 2.332 122.264 119.914 0.029 0.000 2.487 157 V HA 0.415 4.535 4.120 0.000 0.000 0.298 157 V C -0.019 176.090 176.094 0.026 0.000 1.028 157 V CA -0.508 61.829 62.300 0.061 0.000 0.860 157 V CB 2.053 33.946 31.823 0.116 0.000 0.991 157 V HN 0.595 nan 8.190 nan 0.000 0.427 158 T N 3.615 118.179 114.554 0.017 0.000 2.876 158 T HA 0.438 4.788 4.350 0.000 0.000 0.289 158 T C -0.670 174.025 174.700 -0.008 0.000 1.014 158 T CA -0.563 61.538 62.100 0.002 0.000 0.986 158 T CB 2.133 71.003 68.868 0.004 0.000 1.021 158 T HN 0.743 nan 8.240 nan 0.000 0.458 159 E N 2.601 122.785 120.200 -0.028 0.000 2.227 159 E HA 0.605 4.955 4.350 0.000 0.000 0.282 159 E C -1.075 175.480 176.600 -0.074 0.000 1.015 159 E CA -0.477 55.898 56.400 -0.043 0.000 0.823 159 E CB 0.557 30.228 29.700 -0.049 0.000 1.081 159 E HN 0.452 nan 8.360 nan 0.000 0.396 160 L N 3.037 124.215 121.223 -0.075 0.000 2.277 160 L HA 0.329 4.669 4.340 0.000 0.000 0.254 160 L C -0.088 176.700 176.870 -0.136 0.000 1.044 160 L CA -0.925 53.859 54.840 -0.093 0.000 0.842 160 L CB 0.754 42.822 42.059 0.014 0.000 1.422 160 L HN 0.621 nan 8.230 nan 0.000 0.422 161 Y N -0.044 120.278 120.300 0.037 0.000 2.397 161 Y HA 0.359 4.909 4.550 0.000 0.000 0.292 161 Y C 1.173 177.097 175.900 0.041 0.000 1.115 161 Y CA 0.628 58.748 58.100 0.033 0.000 1.208 161 Y CB 0.472 38.944 38.460 0.020 0.000 1.046 161 Y HN 0.584 nan 8.280 nan 0.000 0.552 162 G N -1.981 106.932 108.800 0.189 0.000 2.576 162 G HA2 0.490 4.450 3.960 0.000 0.000 0.290 162 G HA3 0.490 4.450 3.960 0.000 0.000 0.290 162 G C -1.290 173.675 174.900 0.108 0.000 1.442 162 G CA -0.044 45.136 45.100 0.134 0.000 0.792 162 G HN -0.084 nan 8.290 nan 0.000 0.491 163 T N -1.967 112.645 114.554 0.097 0.000 2.636 163 T HA 0.760 5.110 4.350 0.000 0.000 0.298 163 T C -1.717 173.032 174.700 0.081 0.000 1.849 163 T CA 0.747 62.897 62.100 0.084 0.000 0.963 163 T CB 0.873 69.782 68.868 0.070 0.000 1.907 163 T HN 2.419 nan 8.240 nan 0.000 0.496 164 A N 1.181 124.044 122.820 0.072 0.000 2.589 164 A HA 0.865 5.185 4.320 0.000 0.000 0.296 164 A C -1.340 176.278 177.584 0.057 0.000 1.062 164 A CA -0.612 51.465 52.037 0.066 0.000 0.686 164 A CB 1.052 20.093 19.000 0.069 0.000 1.282 164 A HN 1.410 nan 8.150 nan 0.000 0.404 165 I N -1.374 119.229 120.570 0.054 0.000 2.865 165 I HA 0.975 5.145 4.170 0.000 0.000 0.302 165 I C 0.205 176.351 176.117 0.048 0.000 1.140 165 I CA -0.344 60.986 61.300 0.049 0.000 1.021 165 I CB 2.171 40.201 38.000 0.051 0.000 1.233 165 I HN 2.029 nan 8.210 nan 0.000 0.427 166 G N 2.278 111.104 108.800 0.044 0.000 2.331 166 G HA2 0.392 4.352 3.960 0.000 0.000 0.479 166 G HA3 0.392 4.352 3.960 0.000 0.000 0.479 166 G C -0.851 174.072 174.900 0.038 0.000 1.262 166 G CA -0.387 44.739 45.100 0.042 0.000 1.029 166 G HN 1.452 nan 8.290 nan 0.000 0.487 167 A N -0.326 122.515 122.820 0.035 0.000 2.450 167 A HA 0.681 5.001 4.320 0.000 0.000 0.255 167 A C 1.422 179.025 177.584 0.030 0.000 1.096 167 A CA 1.312 53.367 52.037 0.031 0.000 0.778 167 A CB -0.281 18.735 19.000 0.028 0.000 1.031 167 A HN 1.951 nan 8.150 nan 0.000 0.494 168 R N 0.835 121.353 120.500 0.030 0.000 4.000 168 R HA -0.242 4.098 4.340 0.000 0.000 0.362 168 R C 1.510 177.830 176.300 0.033 0.000 1.183 168 R CA 1.163 57.281 56.100 0.029 0.000 1.011 168 R CB -2.637 27.677 30.300 0.025 0.000 1.501 168 R HN 1.121 nan 8.270 nan 0.000 0.553 169 S N 0.127 115.849 115.700 0.037 0.000 2.440 169 S HA -0.311 4.159 4.470 0.000 0.000 0.240 169 S C 1.753 176.382 174.600 0.048 0.000 1.014 169 S CA 1.489 59.714 58.200 0.043 0.000 0.980 169 S CB -0.061 63.165 63.200 0.044 0.000 0.775 169 S HN 0.411 nan 8.310 nan 0.000 0.499 170 Q N 2.132 121.959 119.800 0.044 0.000 2.181 170 Q HA 0.025 4.365 4.340 0.000 0.000 0.205 170 Q C 1.989 178.023 176.000 0.057 0.000 0.980 170 Q CA 1.875 57.707 55.803 0.048 0.000 0.862 170 Q CB -1.359 27.403 28.738 0.040 0.000 0.905 170 Q HN 0.637 nan 8.270 nan 0.000 0.429 171 G N -0.078 108.753 108.800 0.052 0.000 2.484 171 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 171 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 171 G C 1.486 176.442 174.900 0.093 0.000 1.219 171 G CA 1.355 46.490 45.100 0.060 0.000 0.791 171 G HN 0.545 nan 8.290 nan 0.000 0.550 172 A N 0.551 123.418 122.820 0.078 0.000 1.948 172 A HA -0.122 4.198 4.320 0.000 0.000 0.220 172 A C 2.239 179.930 177.584 0.178 0.000 1.177 172 A CA 2.375 54.483 52.037 0.118 0.000 0.636 172 A CB -0.487 18.558 19.000 0.074 0.000 0.815 172 A HN 0.432 nan 8.150 nan 0.000 0.449 173 K N -1.192 119.279 120.400 0.118 0.000 2.026 173 K HA -0.132 4.188 4.320 0.000 0.000 0.208 173 K C 2.090 178.747 176.600 0.095 0.000 1.048 173 K CA 1.888 58.235 56.287 0.101 0.000 0.929 173 K CB -0.303 32.241 32.500 0.073 0.000 0.713 173 K HN 0.479 nan 8.250 nan 0.000 0.439 174 T N 0.020 114.632 114.554 0.096 0.000 2.777 174 T HA -0.182 4.168 4.350 0.000 0.000 0.266 174 T C 1.427 176.174 174.700 0.078 0.000 1.040 174 T CA 1.446 63.590 62.100 0.074 0.000 1.141 174 T CB -0.452 68.459 68.868 0.072 0.000 0.868 174 T HN 0.369 nan 8.240 nan 0.000 0.444 175 Y N 1.888 122.200 120.300 0.020 0.000 2.114 175 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 175 Y C 1.957 177.868 175.900 0.018 0.000 1.165 175 Y CA 1.275 59.385 58.100 0.017 0.000 1.148 175 Y CB -0.580 37.891 38.460 0.018 0.000 0.972 175 Y HN 0.127 nan 8.280 nan 0.000 0.504 176 L N 0.162 121.353 121.223 -0.053 0.000 2.093 176 L HA -0.177 4.163 4.340 0.000 0.000 0.208 176 L C 2.497 179.290 176.870 -0.130 0.000 1.085 176 L CA 1.753 56.514 54.840 -0.131 0.000 0.755 176 L CB -0.546 41.557 42.059 0.073 0.000 0.904 176 L HN 0.300 nan 8.230 nan 0.000 0.435 177 E N -0.308 119.856 120.200 -0.060 0.000 2.338 177 E HA -0.201 4.149 4.350 0.000 0.000 0.197 177 E C 2.310 178.857 176.600 -0.087 0.000 1.007 177 E CA 0.500 56.875 56.400 -0.042 0.000 0.849 177 E CB 0.249 29.947 29.700 -0.002 0.000 0.774 177 E HN 0.190 nan 8.360 nan 0.000 0.506 178 R N -0.459 119.952 120.500 -0.148 0.000 2.074 178 R HA 0.043 4.383 4.340 0.000 0.000 0.218 178 R C 1.941 178.108 176.300 -0.221 0.000 1.137 178 R CA 1.456 57.460 56.100 -0.160 0.000 0.998 178 R CB -0.577 29.632 30.300 -0.152 0.000 0.895 178 R HN 0.100 nan 8.270 nan 0.000 0.442 179 T N 2.606 116.928 114.554 -0.387 0.000 3.051 179 T HA -0.065 4.285 4.350 0.000 0.000 0.269 179 T C 1.121 175.692 174.700 -0.216 0.000 1.127 179 T CA -0.046 61.836 62.100 -0.364 0.000 1.107 179 T CB -0.350 68.137 68.868 -0.636 0.000 0.898 179 T HN 0.009 nan 8.240 nan 0.000 0.517 184 G N 1.788 110.622 108.800 0.056 0.000 2.189 184 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 184 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 184 G C 0.188 175.050 174.900 -0.063 0.000 0.975 184 G CA 0.567 45.686 45.100 0.032 0.000 0.644 184 G HN 0.639 nan 8.290 nan 0.000 0.537 185 N N 0.166 118.775 118.700 -0.152 0.000 2.648 185 N HA 0.389 5.129 4.740 0.000 0.000 0.261 185 N C -1.016 174.344 175.510 -0.250 0.000 1.138 185 N CA -1.394 51.561 53.050 -0.157 0.000 0.804 185 N CB 1.608 40.050 38.487 -0.075 0.000 1.237 185 N HN 0.007 nan 8.380 nan 0.000 0.532 186 P HA -0.139 nan 4.420 nan 0.000 0.215 186 P C 0.403 177.653 177.300 -0.083 0.000 1.157 186 P CA 1.198 64.115 63.100 -0.304 0.000 0.863 186 P CB 0.398 31.964 31.700 -0.222 0.000 0.787 187 D N -0.061 120.333 120.400 -0.009 0.000 2.158 187 D HA -0.175 4.465 4.640 0.000 0.000 0.197 187 D C 1.934 178.295 176.300 0.103 0.000 0.995 187 D CA 1.084 55.154 54.000 0.116 0.000 0.846 187 D CB -0.194 40.637 40.800 0.052 0.000 0.941 187 D HN 0.236 nan 8.370 nan 0.000 0.456 188 E N 0.535 120.747 120.200 0.020 0.000 2.107 188 E HA -0.029 4.321 4.350 0.000 0.000 0.191 188 E C 2.440 179.055 176.600 0.026 0.000 0.982 188 E CA -0.004 56.410 56.400 0.023 0.000 0.809 188 E CB -0.270 29.429 29.700 -0.002 0.000 0.756 188 E HN 0.342 nan 8.360 nan 0.000 0.459 189 L N 0.550 121.769 121.223 -0.006 0.000 2.056 189 L HA -0.135 4.205 4.340 0.000 0.000 0.207 189 L C 2.398 179.273 176.870 0.009 0.000 1.078 189 L CA 0.816 55.660 54.840 0.006 0.000 0.749 189 L CB -0.231 41.822 42.059 -0.009 0.000 0.901 189 L HN 0.125 nan 8.230 nan 0.000 0.433 190 I N -0.281 120.277 120.570 -0.021 0.000 2.127 190 I HA -0.364 3.806 4.170 0.000 0.000 0.241 190 I C 2.528 178.620 176.117 -0.040 0.000 1.075 190 I CA 1.457 62.692 61.300 -0.108 0.000 1.334 190 I CB -0.384 37.416 38.000 -0.333 0.000 1.040 190 I HN 0.226 nan 8.210 nan 0.000 0.405 191 K N 0.955 121.406 120.400 0.085 0.000 2.044 191 K HA -0.200 4.120 4.320 0.000 0.000 0.210 191 K C 2.219 178.863 176.600 0.072 0.000 1.049 191 K CA 1.720 58.080 56.287 0.121 0.000 0.927 191 K CB -0.340 32.238 32.500 0.130 0.000 0.713 191 K HN 0.338 nan 8.250 nan 0.000 0.443 192 A N 0.837 123.705 122.820 0.081 0.000 2.076 192 A HA -0.106 4.214 4.320 0.000 0.000 0.220 192 A C 2.248 179.914 177.584 0.137 0.000 1.160 192 A CA 1.940 54.055 52.037 0.130 0.000 0.653 192 A CB -0.817 18.254 19.000 0.118 0.000 0.801 192 A HN 0.477 nan 8.150 nan 0.000 0.455 193 G N -0.867 107.973 108.800 0.065 0.000 2.408 193 G HA2 0.026 3.986 3.960 0.000 0.000 0.213 193 G HA3 0.026 3.986 3.960 0.000 0.000 0.213 193 G C 1.426 176.323 174.900 -0.005 0.000 1.177 193 G CA 0.945 46.072 45.100 0.045 0.000 0.802 193 G HN 0.284 nan 8.290 nan 0.000 0.533 194 V N 0.841 120.740 119.914 -0.026 0.000 2.490 194 V HA -0.171 3.949 4.120 0.000 0.000 0.250 194 V C 2.517 178.561 176.094 -0.084 0.000 1.061 194 V CA 2.193 64.469 62.300 -0.040 0.000 1.064 194 V CB -0.333 31.486 31.823 -0.007 0.000 0.670 194 V HN 0.528 nan 8.190 nan 0.000 0.461 195 E N 0.037 120.171 120.200 -0.109 0.000 2.152 195 E HA -0.145 4.205 4.350 0.000 0.000 0.192 195 E C 2.235 178.470 176.600 -0.608 0.000 0.983 195 E CA 1.060 57.300 56.400 -0.266 0.000 0.818 195 E CB -0.152 29.442 29.700 -0.177 0.000 0.758 195 E HN 0.596 nan 8.360 nan 0.000 0.467 196 A N 0.832 123.374 122.820 -0.464 0.000 1.929 196 A HA -0.097 4.223 4.320 0.000 0.000 0.216 196 A C 2.118 179.593 177.584 -0.181 0.000 1.176 196 A CA 0.813 52.609 52.037 -0.401 0.000 0.628 196 A CB -0.417 18.697 19.000 0.190 0.000 0.816 196 A HN 0.403 nan 8.150 nan 0.000 0.444 197 I N 0.570 121.077 120.570 -0.104 0.000 2.252 197 I HA -0.219 3.951 4.170 0.000 0.000 0.245 197 I C 2.567 178.643 176.117 -0.068 0.000 1.102 197 I CA 1.793 63.062 61.300 -0.052 0.000 1.385 197 I CB -0.026 37.959 38.000 -0.026 0.000 1.064 197 I HN 0.408 nan 8.210 nan 0.000 0.414 198 S N -0.405 115.234 115.700 -0.102 0.000 2.465 198 S HA -0.256 4.214 4.470 0.000 0.000 0.241 198 S C 1.788 176.335 174.600 -0.087 0.000 1.000 198 S CA 0.917 59.067 58.200 -0.083 0.000 0.964 198 S CB -0.518 62.628 63.200 -0.091 0.000 0.763 198 S HN 0.487 nan 8.310 nan 0.000 0.512 199 Q N 1.075 120.797 119.800 -0.131 0.000 2.515 199 Q HA 0.225 4.565 4.340 0.000 0.000 0.214 199 Q C 0.928 176.912 176.000 -0.026 0.000 0.971 199 Q CA 0.470 56.219 55.803 -0.090 0.000 0.952 199 Q CB -0.270 28.399 28.738 -0.114 0.000 0.999 199 Q HN 0.564 nan 8.270 nan 0.000 0.524 200 S N -1.484 114.203 115.700 -0.021 0.000 2.780 200 S HA 0.286 4.756 4.470 0.000 0.000 0.248 200 S C 0.182 174.785 174.600 0.005 0.000 1.036 200 S CA -0.375 57.827 58.200 0.003 0.000 1.061 200 S CB 0.553 63.761 63.200 0.014 0.000 1.037 200 S HN 0.203 nan 8.310 nan 0.000 0.584 201 L N 1.118 122.339 121.223 -0.003 0.000 2.475 201 L HA 0.420 4.760 4.340 0.000 0.000 0.212 201 L C 1.582 178.456 176.870 0.007 0.000 1.204 201 L CA 0.141 54.983 54.840 0.004 0.000 0.843 201 L CB 0.184 42.242 42.059 -0.003 0.000 1.360 201 L HN 0.227 nan 8.230 nan 0.000 0.527 202 R N -1.270 119.236 120.500 0.010 0.000 1.665 202 R HA -0.129 4.211 4.340 0.000 0.000 0.028 202 R C 1.094 177.402 176.300 0.013 0.000 0.822 202 R CA 0.732 56.839 56.100 0.011 0.000 3.520 202 R CB -0.918 29.389 30.300 0.013 0.000 0.749 202 R HN 0.728 nan 8.270 nan 0.000 0.579 203 D N 0.645 121.056 120.400 0.017 0.000 2.077 203 D HA -0.082 4.558 4.640 0.000 0.000 0.197 203 D C 0.485 176.799 176.300 0.023 0.000 0.983 203 D CA 1.902 55.914 54.000 0.020 0.000 0.841 203 D CB 0.244 41.059 40.800 0.025 0.000 0.992 203 D HN 0.504 nan 8.370 nan 0.000 0.450 211 S N 4.067 119.761 115.700 -0.010 0.000 2.619 211 S HA 0.889 5.359 4.470 0.000 0.000 0.280 211 S C -1.271 173.317 174.600 -0.019 0.000 1.150 211 S CA -0.409 57.789 58.200 -0.002 0.000 0.978 211 S CB 0.767 63.975 63.200 0.014 0.000 1.041 211 S HN 0.542 nan 8.310 nan 0.000 0.485 212 I N 3.044 123.599 120.570 -0.025 0.000 2.730 212 I HA 0.793 4.963 4.170 0.000 0.000 0.298 212 I C -0.254 175.802 176.117 -0.102 0.000 1.089 212 I CA -0.909 60.355 61.300 -0.059 0.000 1.041 212 I CB 2.196 40.129 38.000 -0.110 0.000 1.235 212 I HN 0.709 nan 8.210 nan 0.000 0.423 213 A N 6.222 128.938 122.820 -0.172 0.000 2.475 213 A HA 0.910 5.230 4.320 0.000 0.000 0.301 213 A C -1.319 176.069 177.584 -0.326 0.000 1.059 213 A CA -0.533 51.263 52.037 -0.403 0.000 0.710 213 A CB 2.037 20.734 19.000 -0.504 0.000 1.288 213 A HN 0.736 nan 8.150 nan 0.000 0.408 214 I N 1.205 121.518 120.570 -0.429 0.000 2.894 214 I HA 0.777 4.947 4.170 0.000 0.000 0.302 214 I C -1.797 174.224 176.117 -0.161 0.000 1.188 214 I CA -0.907 60.291 61.300 -0.171 0.000 1.014 214 I CB 2.162 40.174 38.000 0.020 0.000 1.242 214 I HN 0.719 nan 8.210 nan 0.000 0.430 215 V N 5.264 125.192 119.914 0.022 0.000 3.120 215 V HA 1.028 5.148 4.120 0.000 0.000 0.303 215 V C -0.688 175.375 176.094 -0.052 0.000 1.238 215 V CA 0.554 62.895 62.300 0.068 0.000 1.008 215 V CB 1.936 33.919 31.823 0.267 0.000 1.064 215 V HN 1.151 nan 8.190 nan 0.000 0.434 216 G N 3.100 111.745 108.800 -0.258 0.000 2.316 216 G HA2 0.273 4.233 3.960 0.000 0.000 0.296 216 G HA3 0.273 4.233 3.960 0.000 0.000 0.296 216 G C -0.054 174.187 174.900 -1.098 0.000 1.399 216 G CA 0.100 44.688 45.100 -0.853 0.000 0.833 216 G HN 1.055 nan 8.290 nan 0.000 0.565 217 K N -1.124 118.183 120.400 -1.821 0.000 2.324 217 K HA -0.288 4.032 4.320 0.000 0.000 0.215 217 K C 0.510 176.892 176.600 -0.364 0.000 0.924 217 K CA 2.743 58.441 56.287 -0.982 0.000 0.953 217 K CB -0.087 32.102 32.500 -0.518 0.000 1.058 217 K HN 0.372 nan 8.250 nan 0.000 0.504 218 D N -0.732 119.497 120.400 -0.285 0.000 2.891 218 D HA 0.181 4.822 4.640 0.000 0.000 0.332 218 D C -1.298 174.964 176.300 -0.064 0.000 1.369 218 D CA 0.096 54.035 54.000 -0.101 0.000 0.827 218 D CB 1.312 42.090 40.800 -0.037 0.000 1.141 218 D HN 0.059 nan 8.370 nan 0.000 0.464 219 T N 2.235 116.723 114.554 -0.110 0.000 2.985 219 T HA 0.324 4.674 4.350 0.000 0.000 0.315 219 T C -2.741 171.962 174.700 0.006 0.000 1.001 219 T CA -1.241 60.841 62.100 -0.029 0.000 1.016 219 T CB 2.604 71.469 68.868 -0.005 0.000 0.993 219 T HN -0.080 nan 8.240 nan 0.000 0.454 220 P HA 0.188 nan 4.420 nan 0.000 0.276 220 P C 0.014 177.371 177.300 0.094 0.000 1.235 220 P CA -0.600 62.554 63.100 0.089 0.000 0.772 220 P CB 0.481 32.228 31.700 0.078 0.000 0.871 221 F N 4.439 124.382 119.950 -0.012 0.000 2.417 221 F HA -0.037 4.490 4.527 0.000 0.000 0.412 221 F C 0.125 175.868 175.800 -0.095 0.000 0.964 221 F CA 1.237 59.209 58.000 -0.048 0.000 1.081 221 F CB -0.214 38.758 39.000 -0.048 0.000 0.909 221 F HN 0.311 nan 8.300 nan 0.000 0.522 222 T N 4.989 119.219 114.554 -0.541 0.000 2.893 222 T HA 0.670 5.020 4.350 0.000 0.000 0.293 222 T C -0.699 173.482 174.700 -0.866 0.000 1.027 222 T CA -0.970 60.803 62.100 -0.544 0.000 0.988 222 T CB 1.711 70.315 68.868 -0.441 0.000 1.043 222 T HN 0.306 nan 8.240 nan 0.000 0.461 223 I N 2.529 122.720 120.570 -0.632 0.000 2.359 223 I HA 0.447 4.617 4.170 0.000 0.000 0.294 223 I C -0.967 174.847 176.117 -0.506 0.000 0.987 223 I CA -0.971 60.017 61.300 -0.519 0.000 1.225 223 I CB 0.666 38.539 38.000 -0.211 0.000 1.366 223 I HN 0.593 nan 8.210 nan 0.000 0.466 224 Y N 4.081 124.320 120.300 -0.102 0.000 2.328 224 Y HA 0.576 5.126 4.550 0.000 0.000 0.336 224 Y C -0.180 175.692 175.900 -0.047 0.000 0.960 224 Y CA -0.992 57.072 58.100 -0.060 0.000 1.134 224 Y CB 1.206 39.629 38.460 -0.063 0.000 1.166 224 Y HN 0.466 nan 8.280 nan 0.000 0.464 225 D N 1.134 121.613 120.400 0.131 0.000 2.732 225 D HA 0.501 5.141 4.640 0.000 0.000 0.229 225 D C 0.530 176.861 176.300 0.052 0.000 1.152 225 D CA 0.417 54.455 54.000 0.063 0.000 0.854 225 D CB 2.635 43.456 40.800 0.035 0.000 1.590 225 D HN 0.718 nan 8.370 nan 0.000 0.468 226 G N 2.439 111.249 108.800 0.016 0.000 2.574 226 G HA2 -0.393 3.567 3.960 0.000 0.000 0.286 226 G HA3 -0.393 3.567 3.960 0.000 0.000 0.286 226 G C 1.035 175.943 174.900 0.014 0.000 1.212 226 G CA 1.070 46.170 45.100 -0.001 0.000 0.979 226 G HN 0.534 nan 8.290 nan 0.000 0.557 227 E N 0.263 120.468 120.200 0.009 0.000 2.164 227 E HA -0.098 4.252 4.350 0.000 0.000 0.206 227 E C 2.788 179.395 176.600 0.012 0.000 1.032 227 E CA 3.077 59.480 56.400 0.005 0.000 0.832 227 E CB -1.067 28.635 29.700 0.004 0.000 0.742 227 E HN 1.483 nan 8.360 nan 0.000 0.460 228 A N 0.746 123.588 122.820 0.036 0.000 2.076 228 A HA -0.109 4.211 4.320 0.000 0.000 0.220 228 A C 2.309 179.929 177.584 0.060 0.000 1.160 228 A CA 1.791 53.849 52.037 0.036 0.000 0.653 228 A CB -0.591 18.481 19.000 0.121 0.000 0.801 228 A HN 0.344 nan 8.150 nan 0.000 0.455 229 V N -4.387 115.587 119.914 0.101 0.000 3.621 229 V HA 0.487 4.607 4.120 0.000 0.000 0.285 229 V C 2.077 178.274 176.094 0.172 0.000 1.346 229 V CA 0.673 63.095 62.300 0.203 0.000 1.104 229 V CB -0.763 31.122 31.823 0.104 0.000 0.913 229 V HN 0.428 nan 8.190 nan 0.000 0.432 230 A N 2.735 125.587 122.820 0.053 0.000 1.903 230 A HA -0.258 4.062 4.320 0.000 0.000 0.219 230 A C 2.098 179.659 177.584 -0.040 0.000 1.191 230 A CA 2.489 54.526 52.037 0.000 0.000 0.638 230 A CB -0.642 18.342 19.000 -0.025 0.000 0.823 230 A HN 0.718 nan 8.150 nan 0.000 0.451 231 K N -1.067 119.258 120.400 -0.125 0.000 2.643 231 K HA -0.059 4.261 4.320 0.000 0.000 0.193 231 K C 0.105 176.413 176.600 -0.487 0.000 1.027 231 K CA 1.005 57.106 56.287 -0.309 0.000 1.033 231 K CB -0.517 31.725 32.500 -0.430 0.000 0.827 231 K HN 0.652 nan 8.250 nan 0.000 0.500 232 Y N -0.078 120.186 120.300 -0.060 0.000 2.448 232 Y HA 0.348 4.898 4.550 0.000 0.000 0.257 232 Y C 1.086 176.959 175.900 -0.044 0.000 1.089 232 Y CA -0.809 57.260 58.100 -0.052 0.000 1.245 232 Y CB 0.509 38.938 38.460 -0.052 0.000 1.282 232 Y HN -0.142 nan 8.280 nan 0.000 0.529 233 I N 0.000 120.617 120.570 0.079 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.320 61.300 0.033 0.000 1.566 233 I CB 0.000 38.006 38.000 0.010 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494