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 3nzw_1_E 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 0.000 175.405 175.510 -0.175 0.000 1.280 2 N CA 0.000 52.740 53.050 -0.517 0.000 0.885 2 N CB 0.000 38.249 38.487 -0.397 0.000 1.341 5 R N 1.165 121.384 120.500 -0.468 0.000 2.327 5 R HA -0.396 3.944 4.340 0.000 0.000 0.239 5 R C 1.592 177.673 176.300 -0.365 0.000 1.085 5 R CA 2.996 58.658 56.100 -0.729 0.000 0.890 5 R CB -1.279 28.581 30.300 -0.734 0.000 0.983 5 R HN 0.645 nan 8.270 nan 0.000 0.419 6 N N -0.064 118.526 118.700 -0.183 0.000 2.242 6 N HA -0.192 4.548 4.740 0.000 0.000 0.191 6 N C 0.987 176.408 175.510 -0.148 0.000 1.005 6 N CA 2.251 55.232 53.050 -0.115 0.000 0.877 6 N CB -0.255 38.196 38.487 -0.060 0.000 0.983 6 N HN 0.457 nan 8.380 nan 0.000 0.439 7 N N -2.098 116.463 118.700 -0.231 0.000 2.422 7 N HA 0.021 4.761 4.740 0.000 0.000 0.181 7 N C -0.116 174.989 175.510 -0.675 0.000 1.080 7 N CA 0.275 53.048 53.050 -0.461 0.000 0.893 7 N CB 0.242 38.351 38.487 -0.630 0.000 0.973 7 N HN 0.366 nan 8.380 nan 0.000 0.456 8 Y N -0.984 119.237 120.300 -0.132 0.000 2.675 8 Y HA 0.174 4.724 4.550 0.000 0.000 0.248 8 Y C 0.165 176.078 175.900 0.021 0.000 1.161 8 Y CA -0.516 57.555 58.100 -0.049 0.000 1.203 8 Y CB 0.422 38.859 38.460 -0.040 0.000 1.262 8 Y HN 0.049 nan 8.280 nan 0.000 0.544 9 D N -1.390 119.041 120.400 0.051 0.000 2.501 9 D HA 0.154 4.794 4.640 0.000 0.000 0.226 9 D C 1.634 177.958 176.300 0.040 0.000 1.198 9 D CA 0.156 54.182 54.000 0.043 0.000 0.830 9 D CB -0.065 40.714 40.800 -0.034 0.000 1.014 9 D HN 0.253 nan 8.370 nan 0.000 0.496 10 G N 0.446 109.259 108.800 0.022 0.000 2.448 10 G HA2 0.065 4.025 3.960 0.000 0.000 0.218 10 G HA3 0.065 4.025 3.960 0.000 0.000 0.218 10 G C 0.015 174.934 174.900 0.032 0.000 1.135 10 G CA 0.782 45.897 45.100 0.024 0.000 0.784 10 G HN 0.529 nan 8.290 nan 0.000 0.543 11 D N -3.804 116.612 120.400 0.027 0.000 2.639 11 D HA 0.301 4.941 4.640 0.000 0.000 0.271 11 D C 0.298 176.587 176.300 -0.018 0.000 1.254 11 D CA -0.510 53.502 54.000 0.020 0.000 0.810 11 D CB 0.289 41.145 40.800 0.093 0.000 1.351 11 D HN -0.176 nan 8.370 nan 0.000 0.427 12 T N -0.696 113.833 114.554 -0.042 0.000 3.160 12 T HA 0.002 4.352 4.350 0.000 0.000 0.257 12 T C 1.245 175.870 174.700 -0.124 0.000 1.147 12 T CA 0.249 62.293 62.100 -0.094 0.000 1.064 12 T CB -0.009 68.804 68.868 -0.093 0.000 0.949 12 T HN 0.286 nan 8.240 nan 0.000 0.526 13 V N 2.203 122.082 119.914 -0.059 0.000 3.331 13 V HA 0.231 4.351 4.120 0.000 0.000 0.332 13 V C -0.153 175.872 176.094 -0.114 0.000 1.341 13 V CA 0.404 62.655 62.300 -0.081 0.000 1.218 13 V CB -0.654 31.184 31.823 0.025 0.000 1.152 13 V HN 0.360 nan 8.190 nan 0.000 0.445 14 T N 0.907 115.381 114.554 -0.134 0.000 2.841 14 T HA 0.494 4.844 4.350 0.000 0.000 0.285 14 T C -0.869 173.776 174.700 -0.093 0.000 0.991 14 T CA -0.191 61.877 62.100 -0.053 0.000 0.966 14 T CB 1.299 70.203 68.868 0.060 0.000 0.962 14 T HN 0.048 nan 8.240 nan 0.000 0.438 15 F N 2.739 122.709 119.950 0.033 0.000 2.385 15 F HA 0.495 5.022 4.527 0.000 0.000 0.336 15 F C 1.374 177.142 175.800 -0.054 0.000 1.100 15 F CA -0.682 57.298 58.000 -0.032 0.000 1.116 15 F CB 1.166 40.139 39.000 -0.044 0.000 1.166 15 F HN 0.587 nan 8.300 nan 0.000 0.511 16 S N 2.473 118.214 115.700 0.069 0.000 2.669 16 S HA 0.380 4.850 4.470 0.000 0.000 0.270 16 S C -2.131 172.300 174.600 -0.282 0.000 1.225 16 S CA -1.239 56.778 58.200 -0.306 0.000 0.991 16 S CB 1.165 64.271 63.200 -0.157 0.000 0.987 16 S HN 0.380 nan 8.310 nan 0.000 0.552 17 P HA 0.018 nan 4.420 nan 0.000 0.240 17 P C 0.616 177.905 177.300 -0.017 0.000 1.186 17 P CA 0.689 63.712 63.100 -0.129 0.000 0.755 17 P CB -0.399 31.299 31.700 -0.004 0.000 0.870 18 I N -4.940 115.636 120.570 0.008 0.000 4.471 18 I HA -0.267 3.903 4.170 0.000 0.000 0.057 18 I C 1.529 177.649 176.117 0.005 0.000 0.605 18 I CA 1.387 62.688 61.300 0.002 0.000 1.033 18 I CB -2.623 35.378 38.000 0.000 0.000 0.926 18 I HN 0.267 nan 8.210 nan 0.000 0.163 19 G N 3.581 112.330 108.800 -0.086 0.000 2.380 19 G HA2 -0.351 3.609 3.960 0.000 0.000 0.298 19 G HA3 -0.351 3.609 3.960 0.000 0.000 0.298 19 G C 0.456 175.368 174.900 0.021 0.000 0.989 19 G CA 1.401 46.409 45.100 -0.154 0.000 0.836 19 G HN 0.688 nan 8.290 nan 0.000 0.511 20 R N -1.316 119.165 120.500 -0.031 0.000 2.643 20 R HA 0.729 5.069 4.340 0.000 0.000 0.272 20 R C 0.040 176.172 176.300 -0.279 0.000 0.995 20 R CA -0.896 55.066 56.100 -0.232 0.000 1.032 20 R CB 1.180 31.124 30.300 -0.593 0.000 1.126 20 R HN 0.147 nan 8.270 nan 0.000 0.505 21 L N 2.938 123.940 121.223 -0.369 0.000 2.384 21 L HA 0.287 4.627 4.340 0.000 0.000 0.261 21 L C 0.136 176.758 176.870 -0.414 0.000 1.024 21 L CA -0.337 54.299 54.840 -0.339 0.000 0.899 21 L CB 0.691 42.595 42.059 -0.260 0.000 1.243 21 L HN 0.652 nan 8.230 nan 0.000 0.449 22 F N 0.122 119.907 119.950 -0.274 0.000 2.161 22 F HA -0.196 4.331 4.527 0.000 0.000 0.300 22 F C 2.470 177.779 175.800 -0.818 0.000 1.089 22 F CA 1.174 58.837 58.000 -0.561 0.000 1.282 22 F CB -0.123 38.505 39.000 -0.619 0.000 1.010 22 F HN 0.539 nan 8.300 nan 0.000 0.485 23 Q N 0.107 119.702 119.800 -0.342 0.000 2.124 23 Q HA -0.128 4.213 4.340 0.000 0.000 0.202 23 Q C 2.609 178.535 176.000 -0.122 0.000 0.977 23 Q CA 1.279 56.949 55.803 -0.222 0.000 0.850 23 Q CB -0.760 27.916 28.738 -0.103 0.000 0.901 23 Q HN 0.317 nan 8.270 nan 0.000 0.429 24 V N 1.023 120.854 119.914 -0.138 0.000 2.358 24 V HA -0.223 3.897 4.120 0.000 0.000 0.246 24 V C 2.080 178.149 176.094 -0.042 0.000 1.047 24 V CA 1.746 63.997 62.300 -0.081 0.000 1.035 24 V CB -0.457 31.305 31.823 -0.103 0.000 0.658 24 V HN 0.368 nan 8.190 nan 0.000 0.452 25 E N -0.755 119.399 120.200 -0.077 0.000 2.110 25 E HA -0.205 4.145 4.350 0.000 0.000 0.193 25 E C 2.214 178.942 176.600 0.212 0.000 0.988 25 E CA 1.394 57.815 56.400 0.034 0.000 0.804 25 E CB -0.157 29.560 29.700 0.029 0.000 0.745 25 E HN 0.638 nan 8.360 nan 0.000 0.458 26 Y N 0.238 120.588 120.300 0.083 0.000 2.293 26 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 26 Y C 2.310 178.235 175.900 0.042 0.000 1.137 26 Y CA 0.511 58.652 58.100 0.069 0.000 1.202 26 Y CB -1.029 37.472 38.460 0.067 0.000 0.990 26 Y HN 0.030 nan 8.280 nan 0.000 0.537 27 A N -0.108 122.821 122.820 0.182 0.000 1.898 27 A HA -0.128 4.192 4.320 0.000 0.000 0.216 27 A C 2.163 179.801 177.584 0.090 0.000 1.181 27 A CA 1.274 53.376 52.037 0.110 0.000 0.620 27 A CB -0.961 18.081 19.000 0.069 0.000 0.819 27 A HN 0.297 nan 8.150 nan 0.000 0.442 28 L N -0.139 121.130 121.223 0.076 0.000 2.187 28 L HA -0.149 4.191 4.340 0.000 0.000 0.213 28 L C 2.292 179.203 176.870 0.069 0.000 1.100 28 L CA 2.125 56.996 54.840 0.052 0.000 0.765 28 L CB -0.845 41.236 42.059 0.036 0.000 0.904 28 L HN 0.523 nan 8.230 nan 0.000 0.437 29 E N -0.436 119.824 120.200 0.100 0.000 2.204 29 E HA -0.116 4.234 4.350 0.000 0.000 0.194 29 E C 2.199 178.836 176.600 0.060 0.000 0.989 29 E CA 1.042 57.492 56.400 0.083 0.000 0.824 29 E CB -0.069 29.687 29.700 0.094 0.000 0.756 29 E HN 0.391 nan 8.360 nan 0.000 0.477 30 A N 0.132 122.991 122.820 0.065 0.000 2.015 30 A HA -0.075 4.245 4.320 0.000 0.000 0.219 30 A C 2.160 179.775 177.584 0.053 0.000 1.163 30 A CA 1.084 53.154 52.037 0.054 0.000 0.646 30 A CB -0.480 18.557 19.000 0.062 0.000 0.806 30 A HN 0.328 nan 8.150 nan 0.000 0.448 31 I N -0.931 119.673 120.570 0.056 0.000 2.163 31 I HA -0.208 3.962 4.170 0.000 0.000 0.240 31 I C 2.387 178.531 176.117 0.046 0.000 1.081 31 I CA 1.463 62.795 61.300 0.053 0.000 1.353 31 I CB -0.253 37.776 38.000 0.047 0.000 1.054 31 I HN 0.092 nan 8.210 nan 0.000 0.407 32 K N 0.642 121.068 120.400 0.043 0.000 2.113 32 K HA -0.264 4.056 4.320 0.000 0.000 0.208 32 K C 2.065 178.686 176.600 0.035 0.000 1.047 32 K CA 1.376 57.686 56.287 0.039 0.000 0.928 32 K CB -0.270 32.254 32.500 0.040 0.000 0.716 32 K HN 0.315 nan 8.250 nan 0.000 0.446 33 Q N -0.298 119.522 119.800 0.034 0.000 2.472 33 Q HA 0.022 4.362 4.340 0.000 0.000 0.208 33 Q C 0.342 176.360 176.000 0.030 0.000 0.958 33 Q CA 0.245 56.064 55.803 0.028 0.000 0.932 33 Q CB 0.150 28.902 28.738 0.023 0.000 1.007 33 Q HN 0.277 nan 8.270 nan 0.000 0.508 34 G N 0.317 109.139 108.800 0.037 0.000 2.507 34 G HA2 0.198 4.158 3.960 0.000 0.000 0.271 34 G HA3 0.198 4.158 3.960 0.000 0.000 0.271 34 G C -0.722 174.202 174.900 0.040 0.000 1.189 34 G CA -0.403 44.721 45.100 0.040 0.000 0.859 34 G HN 0.187 nan 8.290 nan 0.000 0.542 35 S N -0.749 114.976 115.700 0.041 0.000 2.573 35 S HA 0.086 4.557 4.470 0.000 0.000 0.277 35 S C 0.625 175.252 174.600 0.045 0.000 1.346 35 S CA -0.496 57.731 58.200 0.044 0.000 1.034 35 S CB 0.893 64.124 63.200 0.052 0.000 0.879 35 S HN 0.757 nan 8.310 nan 0.000 0.528 36 V N 3.602 123.540 119.914 0.041 0.000 2.775 36 V HA 0.574 4.694 4.120 0.000 0.000 0.299 36 V C 0.384 176.502 176.094 0.040 0.000 1.062 36 V CA 0.532 62.855 62.300 0.039 0.000 1.063 36 V CB 1.445 33.287 31.823 0.031 0.000 0.994 36 V HN 1.034 nan 8.190 nan 0.000 0.483 37 T N 4.438 119.018 114.554 0.042 0.000 2.923 37 T HA 0.664 5.014 4.350 0.000 0.000 0.311 37 T C -1.431 173.296 174.700 0.045 0.000 1.183 37 T CA -0.383 61.743 62.100 0.043 0.000 1.020 37 T CB 1.488 70.387 68.868 0.052 0.000 1.165 37 T HN 0.628 nan 8.240 nan 0.000 0.482 38 V N 2.103 122.042 119.914 0.041 0.000 2.962 38 V HA 0.961 5.081 4.120 0.000 0.000 0.313 38 V C 0.504 176.633 176.094 0.057 0.000 1.099 38 V CA -0.668 61.663 62.300 0.050 0.000 0.971 38 V CB 2.149 33.998 31.823 0.042 0.000 1.028 38 V HN 1.151 nan 8.190 nan 0.000 0.430 39 G N 2.492 111.335 108.800 0.072 0.000 2.682 39 G HA2 0.828 4.789 3.960 0.000 0.000 0.300 39 G HA3 0.828 4.789 3.960 0.000 0.000 0.300 39 G C -1.474 173.483 174.900 0.095 0.000 1.391 39 G CA -0.598 44.550 45.100 0.080 0.000 0.990 39 G HN 1.160 nan 8.290 nan 0.000 0.501 40 L N -0.310 120.972 121.223 0.099 0.000 2.582 40 L HA 0.958 5.298 4.340 0.000 0.000 0.257 40 L C -0.998 175.943 176.870 0.119 0.000 0.974 40 L CA -1.420 53.490 54.840 0.116 0.000 0.851 40 L CB 2.436 44.565 42.059 0.116 0.000 1.424 40 L HN 0.851 nan 8.230 nan 0.000 0.412 41 R N 0.648 121.232 120.500 0.140 0.000 2.774 41 R HA 0.832 5.172 4.340 0.000 0.000 0.272 41 R C -0.738 175.650 176.300 0.147 0.000 1.000 41 R CA -0.033 56.152 56.100 0.142 0.000 0.906 41 R CB 1.965 32.347 30.300 0.137 0.000 1.227 41 R HN 0.922 nan 8.270 nan 0.000 0.468 42 S N 0.464 116.247 115.700 0.139 0.000 4.213 42 S HA 0.314 4.784 4.470 0.000 0.000 0.205 42 S C 0.295 174.973 174.600 0.131 0.000 1.008 42 S CA -0.585 57.686 58.200 0.118 0.000 1.742 42 S CB 0.220 63.481 63.200 0.102 0.000 0.754 42 S HN 0.730 nan 8.310 nan 0.000 0.715 43 N N 0.558 119.335 118.700 0.129 0.000 2.166 43 N HA 0.167 4.907 4.740 0.000 0.000 0.213 43 N C 0.890 176.512 175.510 0.187 0.000 1.222 43 N CA 1.079 54.205 53.050 0.126 0.000 0.900 43 N CB 0.927 39.471 38.487 0.095 0.000 1.055 43 N HN 0.817 nan 8.380 nan 0.000 0.515 44 T N -3.021 111.657 114.554 0.206 0.000 2.964 44 T HA 0.236 4.586 4.350 0.000 0.000 0.249 44 T C 0.302 175.001 174.700 -0.003 0.000 1.000 44 T CA 0.382 62.587 62.100 0.175 0.000 0.992 44 T CB 0.475 69.493 68.868 0.252 0.000 1.087 44 T HN -0.029 nan 8.240 nan 0.000 0.489 45 H N 0.489 119.573 119.070 0.024 0.000 2.949 45 H HA 0.859 5.415 4.556 0.000 0.000 0.356 45 H C -0.989 174.381 175.328 0.070 0.000 1.212 45 H CA -0.595 55.460 56.048 0.011 0.000 1.136 45 H CB 1.887 31.640 29.762 -0.014 0.000 1.869 45 H HN 0.433 nan 8.280 nan 0.000 0.556 46 A N 0.957 123.895 122.820 0.197 0.000 2.455 46 A HA 0.680 5.001 4.320 0.000 0.000 0.300 46 A C -1.453 176.197 177.584 0.110 0.000 1.040 46 A CA -0.549 51.579 52.037 0.151 0.000 0.697 46 A CB 1.094 20.191 19.000 0.162 0.000 1.265 46 A HN 0.365 nan 8.150 nan 0.000 0.407 47 V N 2.396 122.359 119.914 0.082 0.000 2.823 47 V HA 0.594 4.714 4.120 0.000 0.000 0.312 47 V C -0.556 175.555 176.094 0.029 0.000 1.072 47 V CA -0.521 61.796 62.300 0.029 0.000 0.937 47 V CB 1.935 33.764 31.823 0.011 0.000 1.013 47 V HN 0.798 nan 8.190 nan 0.000 0.430 48 L N 3.558 124.776 121.223 -0.009 0.000 2.356 48 L HA 0.729 5.069 4.340 0.000 0.000 0.277 48 L C -1.185 175.673 176.870 -0.020 0.000 0.996 48 L CA -0.708 54.140 54.840 0.014 0.000 0.822 48 L CB 2.144 44.231 42.059 0.048 0.000 1.256 48 L HN 0.390 nan 8.230 nan 0.000 0.413 49 V N 2.297 122.208 119.914 -0.005 0.000 2.531 49 V HA 0.830 4.950 4.120 0.000 0.000 0.301 49 V C -0.245 175.851 176.094 0.002 0.000 1.034 49 V CA -0.508 61.779 62.300 -0.022 0.000 0.865 49 V CB 1.626 33.429 31.823 -0.033 0.000 0.995 49 V HN 0.828 nan 8.190 nan 0.000 0.424 50 A N 4.215 127.037 122.820 0.004 0.000 2.449 50 A HA 0.875 5.195 4.320 0.000 0.000 0.302 50 A C -1.361 176.237 177.584 0.023 0.000 1.048 50 A CA -0.664 51.387 52.037 0.022 0.000 0.708 50 A CB 1.730 20.753 19.000 0.037 0.000 1.274 50 A HN 0.862 nan 8.150 nan 0.000 0.410 51 L N 1.867 123.110 121.223 0.034 0.000 2.261 51 L HA 0.391 4.731 4.340 0.000 0.000 0.289 51 L C -0.008 176.909 176.870 0.079 0.000 1.059 51 L CA 0.098 54.965 54.840 0.045 0.000 0.816 51 L CB 0.242 42.327 42.059 0.044 0.000 1.191 51 L HN 0.609 nan 8.230 nan 0.000 0.431 52 K N 5.497 125.961 120.400 0.106 0.000 2.276 52 K HA 0.297 4.617 4.320 0.000 0.000 0.283 52 K C -0.249 176.528 176.600 0.294 0.000 1.044 52 K CA -0.397 55.996 56.287 0.177 0.000 0.944 52 K CB 1.047 33.664 32.500 0.195 0.000 1.012 52 K HN 0.549 nan 8.250 nan 0.000 0.472 53 R N 2.879 123.481 120.500 0.170 0.000 2.486 53 R HA 0.159 4.499 4.340 0.000 0.000 0.286 53 R C -0.613 175.628 176.300 -0.098 0.000 0.999 53 R CA -0.615 55.532 56.100 0.077 0.000 0.993 53 R CB 0.732 31.052 30.300 0.034 0.000 1.084 53 R HN 0.809 nan 8.270 nan 0.000 0.487 54 N N 2.613 121.116 118.700 -0.329 0.000 2.272 54 N HA 0.244 4.984 4.740 0.000 0.000 0.305 54 N C -0.326 175.023 175.510 -0.267 0.000 1.103 54 N CA -0.508 52.238 53.050 -0.506 0.000 0.791 54 N CB 2.012 39.778 38.487 -1.203 0.000 1.356 54 N HN 0.541 nan 8.380 nan 0.000 0.486 55 A N 1.528 124.231 122.820 -0.194 0.000 1.826 55 A HA 0.036 4.356 4.320 0.000 0.000 0.214 55 A C 0.165 177.684 177.584 -0.109 0.000 1.212 55 A CA 1.404 53.373 52.037 -0.114 0.000 0.605 55 A CB -0.635 18.318 19.000 -0.079 0.000 0.861 55 A HN 0.789 nan 8.150 nan 0.000 0.447 56 D N -2.819 117.515 120.400 -0.111 0.000 2.592 56 D HA 0.516 5.157 4.640 0.000 0.000 0.259 56 D C 0.124 176.365 176.300 -0.098 0.000 1.144 56 D CA -0.432 53.520 54.000 -0.080 0.000 1.080 56 D CB 0.762 41.533 40.800 -0.049 0.000 1.225 56 D HN 0.056 nan 8.370 nan 0.000 0.619 57 E N -0.441 119.730 120.200 -0.048 0.000 2.465 57 E HA 0.168 4.518 4.350 0.000 0.000 0.191 57 E C 0.483 177.083 176.600 -0.001 0.000 1.053 57 E CA 0.268 56.657 56.400 -0.017 0.000 0.869 57 E CB 0.183 29.889 29.700 0.011 0.000 0.977 57 E HN 0.184 nan 8.360 nan 0.000 0.483 58 L N -0.764 120.448 121.223 -0.019 0.000 2.638 58 L HA 0.220 4.560 4.340 0.000 0.000 0.232 58 L C 0.871 177.733 176.870 -0.013 0.000 1.099 58 L CA 0.083 54.919 54.840 -0.005 0.000 0.883 58 L CB 0.137 42.192 42.059 -0.006 0.000 1.136 58 L HN -0.039 nan 8.230 nan 0.000 0.492 59 S N -1.411 114.261 115.700 -0.047 0.000 2.730 59 S HA 0.663 5.133 4.470 0.000 0.000 0.284 59 S C 0.444 175.007 174.600 -0.062 0.000 1.153 59 S CA -0.131 58.034 58.200 -0.058 0.000 0.995 59 S CB 1.489 64.635 63.200 -0.091 0.000 1.058 59 S HN 0.203 nan 8.310 nan 0.000 0.552 64 Q N 4.523 124.379 119.800 0.094 0.000 2.398 64 Q HA -0.006 4.334 4.340 0.000 0.000 0.329 64 Q C 0.151 176.202 176.000 0.085 0.000 1.079 64 Q CA 0.198 56.043 55.803 0.071 0.000 1.041 64 Q CB 0.663 29.424 28.738 0.039 0.000 1.084 64 Q HN 0.627 nan 8.270 nan 0.000 0.386 65 K N 3.645 124.087 120.400 0.071 0.000 2.469 65 K HA -0.012 4.308 4.320 0.000 0.000 0.274 65 K C -0.286 176.350 176.600 0.059 0.000 0.983 65 K CA 0.183 56.509 56.287 0.065 0.000 0.974 65 K CB 0.734 33.267 32.500 0.054 0.000 0.913 65 K HN 0.525 nan 8.250 nan 0.000 0.493 66 K N 2.325 122.761 120.400 0.060 0.000 2.520 66 K HA 0.260 4.580 4.320 0.000 0.000 0.206 66 K C -0.324 176.313 176.600 0.062 0.000 1.122 66 K CA -0.154 56.167 56.287 0.058 0.000 1.045 66 K CB 0.494 33.030 32.500 0.060 0.000 0.932 66 K HN 0.582 nan 8.250 nan 0.000 0.571 67 I N 2.650 123.262 120.570 0.069 0.000 2.436 67 I HA 0.361 4.531 4.170 0.000 0.000 0.289 67 I C -0.693 175.483 176.117 0.098 0.000 1.010 67 I CA -0.964 60.397 61.300 0.102 0.000 1.098 67 I CB 1.715 39.789 38.000 0.123 0.000 1.266 67 I HN -0.201 nan 8.210 nan 0.000 0.434 68 I N 5.579 126.189 120.570 0.066 0.000 2.465 68 I HA 0.345 4.515 4.170 0.000 0.000 0.291 68 I C -0.111 175.921 176.117 -0.143 0.000 1.014 68 I CA -0.787 60.508 61.300 -0.008 0.000 1.093 68 I CB 1.752 39.723 38.000 -0.049 0.000 1.267 68 I HN 0.596 nan 8.210 nan 0.000 0.431 69 K N 4.107 124.415 120.400 -0.152 0.000 2.276 69 K HA 0.292 4.612 4.320 0.000 0.000 0.283 69 K C 0.092 176.471 176.600 -0.368 0.000 1.044 69 K CA -0.314 55.705 56.287 -0.447 0.000 0.944 69 K CB 1.257 33.698 32.500 -0.098 0.000 1.012 69 K HN 0.763 nan 8.250 nan 0.000 0.472 70 C N 2.874 121.877 119.300 -0.495 0.000 2.791 70 C HA 0.281 4.741 4.460 0.000 0.000 0.288 70 C C 0.209 175.046 174.990 -0.254 0.000 1.271 70 C CA -0.128 58.697 59.018 -0.322 0.000 1.726 70 C CB -0.419 27.121 27.740 -0.334 0.000 2.145 70 C HN 0.914 nan 8.230 nan 0.000 0.572 71 D N -1.414 118.812 120.400 -0.290 0.000 2.764 71 D HA 0.084 4.724 4.640 0.000 0.000 0.293 71 D C 0.035 176.282 176.300 -0.088 0.000 1.287 71 D CA -0.305 53.608 54.000 -0.145 0.000 0.768 71 D CB 0.638 41.366 40.800 -0.120 0.000 1.288 71 D HN -0.213 nan 8.370 nan 0.000 0.426 72 E N -0.382 119.857 120.200 0.064 0.000 2.331 72 E HA -0.179 4.171 4.350 0.000 0.000 0.199 72 E C 0.958 177.674 176.600 0.194 0.000 1.008 72 E CA 1.314 57.789 56.400 0.125 0.000 0.843 72 E CB -0.348 29.428 29.700 0.127 0.000 0.761 72 E HN 0.597 nan 8.360 nan 0.000 0.507 73 H N -3.112 115.990 119.070 0.054 0.000 2.893 73 H HA 0.508 5.064 4.556 0.000 0.000 0.270 73 H C 0.527 175.903 175.328 0.081 0.000 1.095 73 H CA -0.350 55.758 56.048 0.101 0.000 1.186 73 H CB 0.475 30.292 29.762 0.091 0.000 1.562 73 H HN -0.114 nan 8.280 nan 0.000 0.536 74 M N 0.941 120.262 119.600 -0.465 0.000 2.484 74 M HA 0.585 5.065 4.480 0.000 0.000 0.289 74 M C -1.443 174.376 176.300 -0.800 0.000 1.206 74 M CA -0.525 54.476 55.300 -0.498 0.000 0.892 74 M CB 2.605 34.824 32.600 -0.634 0.000 1.712 74 M HN 0.468 nan 8.290 nan 0.000 0.462 75 G N 2.841 111.175 108.800 -0.776 0.000 2.559 75 G HA2 0.700 4.660 3.960 0.000 0.000 0.291 75 G HA3 0.700 4.660 3.960 0.000 0.000 0.291 75 G C -2.261 172.457 174.900 -0.303 0.000 1.424 75 G CA -0.783 43.612 45.100 -1.174 0.000 0.786 75 G HN 0.967 nan 8.290 nan 0.000 0.485 76 L N -1.703 119.433 121.223 -0.145 0.000 2.491 76 L HA 0.977 5.317 4.340 0.000 0.000 0.254 76 L C -0.671 176.243 176.870 0.073 0.000 1.048 76 L CA -0.932 53.910 54.840 0.003 0.000 0.855 76 L CB 1.816 43.836 42.059 -0.066 0.000 1.466 76 L HN 0.946 nan 8.230 nan 0.000 0.409 77 S N 1.312 117.056 115.700 0.073 0.000 2.513 77 S HA 0.812 5.282 4.470 0.000 0.000 0.299 77 S C -0.671 173.968 174.600 0.064 0.000 1.087 77 S CA -0.737 57.508 58.200 0.075 0.000 1.012 77 S CB 1.843 65.091 63.200 0.079 0.000 1.044 77 S HN 0.869 nan 8.310 nan 0.000 0.485 78 L N -0.394 120.866 121.223 0.061 0.000 2.319 78 L HA 1.070 5.410 4.340 0.000 0.000 0.267 78 L C -0.523 176.388 176.870 0.070 0.000 1.011 78 L CA -1.142 53.738 54.840 0.067 0.000 0.818 78 L CB 1.527 43.619 42.059 0.055 0.000 1.316 78 L HN 0.970 nan 8.230 nan 0.000 0.432 79 A N 1.010 123.877 122.820 0.078 0.000 2.476 79 A HA 0.898 5.218 4.320 0.000 0.000 0.280 79 A C 0.074 177.703 177.584 0.074 0.000 1.081 79 A CA 0.274 52.353 52.037 0.069 0.000 0.753 79 A CB 0.412 19.451 19.000 0.066 0.000 1.248 79 A HN 1.926 nan 8.150 nan 0.000 0.424 80 G N 0.543 109.382 108.800 0.065 0.000 2.250 80 G HA2 0.117 4.077 3.960 0.000 0.000 0.196 80 G HA3 0.117 4.077 3.960 0.000 0.000 0.196 80 G C -0.722 174.217 174.900 0.065 0.000 1.308 80 G CA -0.567 44.573 45.100 0.067 0.000 1.207 80 G HN 1.117 nan 8.290 nan 0.000 0.505 81 L N 1.902 123.169 121.223 0.074 0.000 2.597 81 L HA 0.365 4.705 4.340 0.000 0.000 0.271 81 L C 2.176 179.089 176.870 0.071 0.000 1.157 81 L CA 0.327 55.208 54.840 0.068 0.000 0.928 81 L CB 0.713 42.817 42.059 0.075 0.000 1.216 81 L HN 0.942 nan 8.230 nan 0.000 0.481 82 A N 6.387 129.240 122.820 0.054 0.000 1.883 82 A HA -0.101 4.219 4.320 0.000 0.000 0.217 82 A C -0.196 177.419 177.584 0.051 0.000 1.186 82 A CA 1.420 53.486 52.037 0.049 0.000 0.624 82 A CB -1.345 17.677 19.000 0.038 0.000 0.822 82 A HN 0.637 nan 8.150 nan 0.000 0.444 83 P HA -0.139 nan 4.420 nan 0.000 0.216 83 P C 0.403 177.750 177.300 0.078 0.000 1.150 83 P CA 1.565 64.696 63.100 0.051 0.000 0.843 83 P CB -0.133 31.592 31.700 0.041 0.000 0.787 84 D N -1.270 119.197 120.400 0.112 0.000 2.264 84 D HA -0.064 4.576 4.640 0.000 0.000 0.208 84 D C 1.919 178.293 176.300 0.124 0.000 0.966 84 D CA 1.149 55.270 54.000 0.201 0.000 0.864 84 D CB -0.598 40.373 40.800 0.286 0.000 0.933 84 D HN 0.089 nan 8.370 nan 0.000 0.499 85 A N 0.433 123.295 122.820 0.071 0.000 1.930 85 A HA -0.094 4.226 4.320 0.000 0.000 0.215 85 A C 2.142 179.721 177.584 -0.008 0.000 1.176 85 A CA 1.066 53.113 52.037 0.016 0.000 0.632 85 A CB -0.330 18.687 19.000 0.029 0.000 0.819 85 A HN 0.112 nan 8.150 nan 0.000 0.445 86 R N -0.187 120.324 120.500 0.017 0.000 2.081 86 R HA -0.102 4.238 4.340 0.000 0.000 0.235 86 R C 1.862 178.168 176.300 0.010 0.000 1.131 86 R CA 1.865 57.971 56.100 0.010 0.000 0.960 86 R CB -0.446 29.867 30.300 0.022 0.000 0.856 86 R HN 0.262 nan 8.270 nan 0.000 0.436 87 V N 1.420 121.355 119.914 0.036 0.000 2.261 87 V HA -0.267 3.853 4.120 0.000 0.000 0.246 87 V C 2.419 178.513 176.094 0.000 0.000 1.047 87 V CA 1.901 64.232 62.300 0.052 0.000 1.015 87 V CB -0.439 31.469 31.823 0.142 0.000 0.642 87 V HN 0.349 nan 8.190 nan 0.000 0.446 88 L N 0.753 121.919 121.223 -0.096 0.000 2.046 88 L HA -0.159 4.181 4.340 0.000 0.000 0.208 88 L C 2.712 179.511 176.870 -0.119 0.000 1.077 88 L CA 1.900 56.612 54.840 -0.213 0.000 0.747 88 L CB -0.738 41.060 42.059 -0.435 0.000 0.896 88 L HN 0.565 nan 8.230 nan 0.000 0.432 89 S N -0.955 114.679 115.700 -0.109 0.000 2.402 89 S HA -0.188 4.282 4.470 0.000 0.000 0.229 89 S C 1.808 176.362 174.600 -0.076 0.000 1.021 89 S CA 1.129 59.264 58.200 -0.109 0.000 0.974 89 S CB -0.563 62.577 63.200 -0.099 0.000 0.800 89 S HN 0.450 nan 8.310 nan 0.000 0.484 90 N N 0.610 119.291 118.700 -0.031 0.000 2.142 90 N HA -0.161 4.579 4.740 0.000 0.000 0.186 90 N C 1.676 177.189 175.510 0.006 0.000 1.023 90 N CA 1.428 54.471 53.050 -0.012 0.000 0.852 90 N CB -0.369 38.127 38.487 0.014 0.000 0.998 90 N HN 0.657 nan 8.380 nan 0.000 0.424 91 Y N 0.951 121.195 120.300 -0.093 0.000 2.224 91 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 91 Y C 2.272 178.111 175.900 -0.102 0.000 1.146 91 Y CA 0.934 58.979 58.100 -0.092 0.000 1.182 91 Y CB -0.236 38.154 38.460 -0.116 0.000 0.983 91 Y HN 0.025 nan 8.280 nan 0.000 0.524 92 L N 0.907 122.026 121.223 -0.173 0.000 2.093 92 L HA -0.111 4.229 4.340 0.000 0.000 0.208 92 L C 2.346 179.079 176.870 -0.229 0.000 1.085 92 L CA 1.579 56.266 54.840 -0.255 0.000 0.755 92 L CB -0.681 41.265 42.059 -0.187 0.000 0.904 92 L HN 0.125 nan 8.230 nan 0.000 0.435 93 R N -1.081 119.319 120.500 -0.167 0.000 2.096 93 R HA -0.166 4.174 4.340 0.000 0.000 0.235 93 R C 2.194 178.426 176.300 -0.112 0.000 1.127 93 R CA 1.729 57.751 56.100 -0.129 0.000 0.968 93 R CB -0.263 29.982 30.300 -0.093 0.000 0.861 93 R HN 0.559 nan 8.270 nan 0.000 0.440 94 Q N -0.232 119.485 119.800 -0.139 0.000 2.123 94 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 94 Q C 2.104 178.028 176.000 -0.128 0.000 0.966 94 Q CA 0.814 56.551 55.803 -0.111 0.000 0.845 94 Q CB 0.104 28.776 28.738 -0.110 0.000 0.907 94 Q HN 0.251 nan 8.270 nan 0.000 0.439 95 Q N 0.024 119.655 119.800 -0.283 0.000 2.119 95 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 95 Q C 2.189 178.160 176.000 -0.049 0.000 0.972 95 Q CA 0.955 56.621 55.803 -0.228 0.000 0.847 95 Q CB -0.478 28.012 28.738 -0.414 0.000 0.903 95 Q HN 0.420 nan 8.270 nan 0.000 0.433 96 C N 0.739 119.997 119.300 -0.070 0.000 2.446 96 C HA -0.071 4.389 4.460 0.000 0.000 0.277 96 C C 2.532 177.551 174.990 0.047 0.000 1.275 96 C CA 0.485 59.507 59.018 0.006 0.000 1.727 96 C CB -1.204 26.519 27.740 -0.027 0.000 2.010 96 C HN 0.604 nan 8.230 nan 0.000 0.486 97 N N -0.870 117.846 118.700 0.026 0.000 2.084 97 N HA -0.194 4.546 4.740 0.000 0.000 0.190 97 N C 1.786 177.340 175.510 0.074 0.000 1.030 97 N CA 1.316 54.389 53.050 0.038 0.000 0.849 97 N CB -0.246 38.255 38.487 0.022 0.000 1.012 97 N HN 0.635 nan 8.380 nan 0.000 0.423 98 Y N 1.432 121.721 120.300 -0.019 0.000 2.128 98 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 98 Y C 2.872 178.814 175.900 0.070 0.000 1.154 98 Y CA 1.767 59.872 58.100 0.008 0.000 1.149 98 Y CB -0.727 37.735 38.460 0.004 0.000 0.976 98 Y HN -0.027 nan 8.280 nan 0.000 0.505 99 S N -1.010 114.816 115.700 0.210 0.000 2.370 99 S HA -0.219 4.251 4.470 0.000 0.000 0.226 99 S C 2.233 176.895 174.600 0.103 0.000 1.033 99 S CA 1.781 60.101 58.200 0.199 0.000 1.011 99 S CB -0.589 62.697 63.200 0.144 0.000 0.852 99 S HN 0.597 nan 8.310 nan 0.000 0.457 100 S N 1.352 117.076 115.700 0.041 0.000 2.345 100 S HA 0.080 4.550 4.470 0.000 0.000 0.219 100 S C 1.835 176.405 174.600 -0.049 0.000 1.031 100 S CA 1.265 59.468 58.200 0.005 0.000 0.984 100 S CB -0.485 62.719 63.200 0.007 0.000 0.874 100 S HN 0.448 nan 8.310 nan 0.000 0.451 101 L N 0.985 122.153 121.223 -0.092 0.000 2.017 101 L HA -0.075 4.266 4.340 0.000 0.000 0.208 101 L C 2.329 179.048 176.870 -0.252 0.000 1.073 101 L CA 0.974 55.726 54.840 -0.146 0.000 0.745 101 L CB -0.681 41.297 42.059 -0.135 0.000 0.894 101 L HN 0.194 nan 8.230 nan 0.000 0.432 102 V N -1.374 118.284 119.914 -0.426 0.000 2.446 102 V HA -0.154 3.966 4.120 0.000 0.000 0.244 102 V C 1.612 177.296 176.094 -0.683 0.000 1.039 102 V CA 1.610 63.505 62.300 -0.674 0.000 1.045 102 V CB -0.280 30.849 31.823 -1.158 0.000 0.681 102 V HN 0.272 nan 8.190 nan 0.000 0.459 103 F N -0.732 119.109 119.950 -0.183 0.000 2.682 103 F HA 0.349 4.876 4.527 0.000 0.000 0.308 103 F C 1.173 176.924 175.800 -0.081 0.000 1.093 103 F CA 0.117 58.053 58.000 -0.106 0.000 1.244 103 F CB -0.462 38.491 39.000 -0.077 0.000 1.052 103 F HN 0.166 nan 8.300 nan 0.000 0.573 104 N N 1.842 120.569 118.700 0.045 0.000 2.727 104 N HA -0.264 4.476 4.740 0.000 0.000 0.249 104 N C -0.005 175.524 175.510 0.031 0.000 1.048 104 N CA 0.083 53.142 53.050 0.016 0.000 0.714 104 N CB -0.329 38.157 38.487 -0.001 0.000 0.959 104 N HN 0.386 nan 8.380 nan 0.000 0.544 105 R N 1.112 121.642 120.500 0.050 0.000 2.575 105 R HA 0.288 4.628 4.340 0.000 0.000 0.293 105 R C -0.994 175.289 176.300 -0.027 0.000 0.983 105 R CA -0.732 55.373 56.100 0.008 0.000 0.887 105 R CB 1.016 31.329 30.300 0.023 0.000 1.184 105 R HN 0.063 nan 8.270 nan 0.000 0.445 106 K N 3.342 123.676 120.400 -0.110 0.000 2.322 106 K HA 0.106 4.426 4.320 0.000 0.000 0.283 106 K C -0.186 176.348 176.600 -0.110 0.000 1.042 106 K CA -0.543 55.614 56.287 -0.216 0.000 0.958 106 K CB 0.768 32.915 32.500 -0.589 0.000 0.984 106 K HN 0.317 nan 8.250 nan 0.000 0.473 107 L N 3.050 124.308 121.223 0.058 0.000 2.513 107 L HA 0.035 4.375 4.340 0.000 0.000 0.272 107 L C -0.221 176.715 176.870 0.110 0.000 1.187 107 L CA 0.585 55.473 54.840 0.081 0.000 0.895 107 L CB 0.230 42.339 42.059 0.085 0.000 1.147 107 L HN 0.745 nan 8.230 nan 0.000 0.483 108 A N 4.856 127.673 122.820 -0.004 0.000 2.488 108 A HA 0.281 4.601 4.320 0.000 0.000 0.249 108 A C 1.307 178.828 177.584 -0.105 0.000 1.083 108 A CA -0.118 51.883 52.037 -0.060 0.000 0.768 108 A CB 0.306 19.245 19.000 -0.101 0.000 1.017 108 A HN 0.792 nan 8.150 nan 0.000 0.496 109 V N 2.492 122.307 119.914 -0.164 0.000 2.380 109 V HA -0.291 3.829 4.120 0.000 0.000 0.251 109 V C 2.439 178.375 176.094 -0.265 0.000 1.063 109 V CA 2.604 64.781 62.300 -0.205 0.000 1.055 109 V CB -0.982 30.699 31.823 -0.236 0.000 0.657 109 V HN 1.106 nan 8.190 nan 0.000 0.455 110 E N 0.285 120.281 120.200 -0.339 0.000 2.153 110 E HA -0.273 4.077 4.350 0.000 0.000 0.194 110 E C 2.332 178.673 176.600 -0.431 0.000 0.988 110 E CA 1.448 57.626 56.400 -0.371 0.000 0.811 110 E CB -0.095 29.436 29.700 -0.281 0.000 0.746 110 E HN 0.532 nan 8.360 nan 0.000 0.466 111 R N 0.007 120.392 120.500 -0.191 0.000 2.073 111 R HA 0.003 4.343 4.340 0.000 0.000 0.229 111 R C 2.204 178.462 176.300 -0.070 0.000 1.120 111 R CA 1.305 57.380 56.100 -0.040 0.000 0.967 111 R CB -0.369 29.930 30.300 -0.002 0.000 0.862 111 R HN 0.217 nan 8.270 nan 0.000 0.436 112 A N 0.021 122.775 122.820 -0.110 0.000 1.940 112 A HA -0.100 4.220 4.320 0.000 0.000 0.219 112 A C 2.309 179.834 177.584 -0.099 0.000 1.176 112 A CA 1.808 53.783 52.037 -0.103 0.000 0.631 112 A CB -1.345 17.578 19.000 -0.129 0.000 0.814 112 A HN 0.572 nan 8.150 nan 0.000 0.446 113 G N -1.482 107.221 108.800 -0.163 0.000 2.402 113 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 113 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 113 G C 1.466 176.336 174.900 -0.049 0.000 1.162 113 G CA 1.042 46.063 45.100 -0.131 0.000 0.777 113 G HN 0.650 nan 8.290 nan 0.000 0.539 114 H N 0.477 119.552 119.070 0.009 0.000 2.353 114 H HA 0.058 4.614 4.556 0.000 0.000 0.300 114 H C 2.729 178.081 175.328 0.040 0.000 1.090 114 H CA 0.873 56.934 56.048 0.021 0.000 1.327 114 H CB -0.436 29.327 29.762 0.002 0.000 1.383 114 H HN 0.269 nan 8.280 nan 0.000 0.508 115 L N 0.074 121.394 121.223 0.161 0.000 2.046 115 L HA -0.162 4.178 4.340 0.000 0.000 0.208 115 L C 2.654 179.629 176.870 0.175 0.000 1.077 115 L CA 0.784 55.728 54.840 0.174 0.000 0.747 115 L CB -0.457 41.691 42.059 0.148 0.000 0.896 115 L HN 0.148 nan 8.230 nan 0.000 0.432 116 L N -0.852 120.426 121.223 0.092 0.000 2.027 116 L HA -0.279 4.061 4.340 0.000 0.000 0.206 116 L C 2.975 179.901 176.870 0.093 0.000 1.074 116 L CA 1.295 56.113 54.840 -0.035 0.000 0.745 116 L CB -0.672 41.237 42.059 -0.249 0.000 0.898 116 L HN 0.514 nan 8.230 nan 0.000 0.433 117 C N 0.715 120.129 119.300 0.190 0.000 2.398 117 C HA -0.238 4.222 4.460 0.000 0.000 0.276 117 C C 2.439 177.513 174.990 0.140 0.000 1.222 117 C CA 1.625 60.774 59.018 0.219 0.000 1.746 117 C CB -0.787 27.058 27.740 0.175 0.000 2.039 117 C HN 0.547 nan 8.230 nan 0.000 0.470 118 D N 0.111 120.570 120.400 0.099 0.000 2.178 118 D HA -0.113 4.527 4.640 0.000 0.000 0.202 118 D C 2.244 178.554 176.300 0.017 0.000 0.974 118 D CA 1.113 55.147 54.000 0.056 0.000 0.841 118 D CB -0.547 40.284 40.800 0.051 0.000 0.953 118 D HN 0.660 nan 8.370 nan 0.000 0.478 119 K N 0.483 120.858 120.400 -0.041 0.000 2.097 119 K HA -0.025 4.295 4.320 0.000 0.000 0.205 119 K C 1.900 178.511 176.600 0.019 0.000 1.050 119 K CA 0.969 57.166 56.287 -0.149 0.000 0.938 119 K CB 0.095 32.312 32.500 -0.471 0.000 0.718 119 K HN 0.020 nan 8.250 nan 0.000 0.442 120 A N 0.840 123.718 122.820 0.096 0.000 1.930 120 A HA -0.131 4.189 4.320 0.000 0.000 0.215 120 A C 2.030 179.723 177.584 0.182 0.000 1.176 120 A CA 0.834 53.029 52.037 0.264 0.000 0.632 120 A CB -0.391 18.825 19.000 0.360 0.000 0.819 120 A HN 0.316 nan 8.150 nan 0.000 0.445 121 Q N 0.548 120.412 119.800 0.106 0.000 2.181 121 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 121 Q C 1.648 177.671 176.000 0.038 0.000 0.980 121 Q CA 1.811 57.649 55.803 0.058 0.000 0.862 121 Q CB -0.190 28.575 28.738 0.044 0.000 0.905 121 Q HN 0.720 nan 8.270 nan 0.000 0.429 122 K N -0.017 120.408 120.400 0.042 0.000 2.211 122 K HA -0.048 4.272 4.320 0.000 0.000 0.203 122 K C 1.278 177.882 176.600 0.006 0.000 1.050 122 K CA 1.106 57.404 56.287 0.018 0.000 0.945 122 K CB -0.033 32.472 32.500 0.008 0.000 0.732 122 K HN 0.336 nan 8.250 nan 0.000 0.451 123 N N 0.425 119.139 118.700 0.024 0.000 2.313 123 N HA -0.033 4.707 4.740 0.000 0.000 0.207 123 N C 0.470 175.955 175.510 -0.042 0.000 1.141 123 N CA 0.573 53.603 53.050 -0.034 0.000 0.830 123 N CB 0.520 38.950 38.487 -0.095 0.000 1.008 123 N HN 0.204 nan 8.380 nan 0.000 0.481 124 T N -3.709 110.827 114.554 -0.030 0.000 3.058 124 T HA 0.111 4.461 4.350 0.000 0.000 0.278 124 T C 1.037 175.684 174.700 -0.088 0.000 0.974 124 T CA -0.269 61.794 62.100 -0.061 0.000 0.893 124 T CB 0.568 69.406 68.868 -0.051 0.000 1.138 124 T HN -0.006 nan 8.240 nan 0.000 0.529 125 Q N 0.299 120.064 119.800 -0.059 0.000 2.157 125 Q HA 0.421 4.761 4.340 0.000 0.000 0.235 125 Q C -0.468 175.514 176.000 -0.029 0.000 0.803 125 Q CA -0.130 55.637 55.803 -0.060 0.000 0.967 125 Q CB 1.078 29.797 28.738 -0.031 0.000 1.150 125 Q HN 0.377 nan 8.270 nan 0.000 0.482 126 S N 0.002 115.692 115.700 -0.016 0.000 2.578 126 S HA 0.340 4.810 4.470 0.000 0.000 0.301 126 S C -1.280 173.351 174.600 0.052 0.000 1.091 126 S CA -0.579 57.633 58.200 0.020 0.000 1.032 126 S CB 0.977 64.180 63.200 0.005 0.000 1.064 126 S HN 0.281 nan 8.310 nan 0.000 0.508 127 Y N 1.367 121.637 120.300 -0.050 0.000 2.326 127 Y HA 0.485 5.035 4.550 0.000 0.000 0.333 127 Y C 1.287 177.160 175.900 -0.046 0.000 1.240 127 Y CA 1.128 59.199 58.100 -0.048 0.000 1.365 127 Y CB 0.361 38.798 38.460 -0.038 0.000 1.289 127 Y HN 0.896 nan 8.280 nan 0.000 0.548 128 G N 2.280 110.644 108.800 -0.728 0.000 2.336 128 G HA2 -0.259 3.701 3.960 0.000 0.000 0.233 128 G HA3 -0.259 3.701 3.960 0.000 0.000 0.233 128 G C 0.570 175.293 174.900 -0.294 0.000 1.053 128 G CA 0.156 44.920 45.100 -0.560 0.000 0.625 128 G HN 1.276 nan 8.290 nan 0.000 0.511 129 G N -0.046 108.631 108.800 -0.204 0.000 2.543 129 G HA2 0.744 4.704 3.960 0.000 0.000 0.290 129 G HA3 0.744 4.704 3.960 0.000 0.000 0.290 129 G C -0.002 174.800 174.900 -0.163 0.000 1.310 129 G CA 0.095 45.093 45.100 -0.169 0.000 1.025 129 G HN 1.226 nan 8.290 nan 0.000 0.502 130 R N -0.848 119.545 120.500 -0.179 0.000 2.771 130 R HA 0.589 4.929 4.340 0.000 0.000 0.274 130 R C -3.145 173.040 176.300 -0.191 0.000 0.987 130 R CA -1.618 54.390 56.100 -0.153 0.000 0.908 130 R CB 1.474 31.694 30.300 -0.133 0.000 1.213 130 R HN 0.244 nan 8.270 nan 0.000 0.468 131 P HA 0.064 nan 4.420 nan 0.000 0.272 131 P C -1.122 176.120 177.300 -0.098 0.000 1.240 131 P CA -0.231 62.826 63.100 -0.073 0.000 0.791 131 P CB 0.231 31.923 31.700 -0.014 0.000 0.978 132 Y N -0.486 119.838 120.300 0.040 0.000 2.336 132 Y HA 0.396 4.946 4.550 0.000 0.000 0.331 132 Y C 1.751 177.689 175.900 0.064 0.000 1.211 132 Y CA 0.534 58.675 58.100 0.068 0.000 1.346 132 Y CB 0.288 38.832 38.460 0.141 0.000 1.271 132 Y HN 0.380 nan 8.280 nan 0.000 0.538 133 G N 1.886 110.804 108.800 0.197 0.000 4.699 133 G HA2 0.448 4.409 3.960 0.000 0.000 0.308 133 G HA3 0.448 4.409 3.960 0.000 0.000 0.308 133 G C -1.417 173.569 174.900 0.144 0.000 1.399 133 G CA -0.159 45.022 45.100 0.135 0.000 1.221 133 G HN 0.495 nan 8.290 nan 0.000 0.596 134 V N -0.278 119.748 119.914 0.186 0.000 3.077 134 V HA 0.849 4.969 4.120 0.000 0.000 0.299 134 V C -0.191 176.025 176.094 0.204 0.000 1.276 134 V CA -0.202 62.201 62.300 0.171 0.000 0.993 134 V CB 2.173 34.097 31.823 0.169 0.000 1.076 134 V HN 0.516 nan 8.190 nan 0.000 0.434 135 G N 4.348 113.243 108.800 0.158 0.000 2.417 135 G HA2 0.766 4.726 3.960 0.000 0.000 0.334 135 G HA3 0.766 4.726 3.960 0.000 0.000 0.334 135 G C -1.553 173.480 174.900 0.221 0.000 1.150 135 G CA -0.674 44.526 45.100 0.165 0.000 0.923 135 G HN 0.817 nan 8.290 nan 0.000 0.485 136 L N 0.540 121.946 121.223 0.306 0.000 2.422 136 L HA 0.523 4.863 4.340 0.000 0.000 0.264 136 L C -0.669 176.297 176.870 0.160 0.000 0.984 136 L CA -0.745 54.215 54.840 0.201 0.000 0.819 136 L CB 2.541 44.680 42.059 0.133 0.000 1.330 136 L HN 0.222 nan 8.230 nan 0.000 0.410 137 L N 3.947 125.230 121.223 0.100 0.000 2.319 137 L HA 0.578 4.918 4.340 0.000 0.000 0.281 137 L C -0.807 176.104 176.870 0.068 0.000 1.005 137 L CA -0.391 54.501 54.840 0.087 0.000 0.828 137 L CB 1.795 43.904 42.059 0.084 0.000 1.227 137 L HN 0.462 nan 8.230 nan 0.000 0.415 138 I N 5.029 125.631 120.570 0.054 0.000 2.354 138 I HA 0.466 4.636 4.170 0.000 0.000 0.292 138 I C -0.090 176.064 176.117 0.061 0.000 0.989 138 I CA -0.550 60.765 61.300 0.024 0.000 1.188 138 I CB 1.670 39.654 38.000 -0.028 0.000 1.342 138 I HN 0.488 nan 8.210 nan 0.000 0.457 139 I N 2.457 123.085 120.570 0.097 0.000 2.646 139 I HA 1.064 5.234 4.170 0.000 0.000 0.299 139 I C -0.139 176.071 176.117 0.156 0.000 1.036 139 I CA -0.424 60.967 61.300 0.151 0.000 1.074 139 I CB 2.258 40.376 38.000 0.196 0.000 1.258 139 I HN 0.631 nan 8.210 nan 0.000 0.430 140 G N 2.847 111.764 108.800 0.194 0.000 2.579 140 G HA2 0.433 4.393 3.960 0.000 0.000 0.292 140 G HA3 0.433 4.393 3.960 0.000 0.000 0.292 140 G C -2.662 172.435 174.900 0.329 0.000 1.484 140 G CA -0.612 44.614 45.100 0.209 0.000 0.813 140 G HN 0.656 nan 8.290 nan 0.000 0.515 141 Y N 2.048 122.467 120.300 0.199 0.000 2.328 141 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 141 Y C -0.282 175.749 175.900 0.218 0.000 0.958 141 Y CA -0.668 57.535 58.100 0.171 0.000 1.167 141 Y CB 1.379 39.882 38.460 0.071 0.000 1.151 141 Y HN 0.868 nan 8.280 nan 0.000 0.470 142 D N 1.974 122.334 120.400 -0.065 0.000 2.808 142 D HA 0.254 4.894 4.640 0.000 0.000 0.249 142 D C 0.114 176.290 176.300 -0.207 0.000 1.151 142 D CA -0.620 53.344 54.000 -0.061 0.000 1.089 142 D CB 0.635 41.446 40.800 0.019 0.000 1.295 142 D HN 0.293 nan 8.370 nan 0.000 0.631 143 K N -0.945 119.383 120.400 -0.120 0.000 2.616 143 K HA 0.043 4.363 4.320 0.000 0.000 0.192 143 K C 0.401 176.944 176.600 -0.095 0.000 1.031 143 K CA 0.765 56.988 56.287 -0.107 0.000 1.004 143 K CB -0.241 32.216 32.500 -0.071 0.000 0.810 143 K HN 0.446 nan 8.250 nan 0.000 0.497 144 S N -1.507 114.145 115.700 -0.081 0.000 3.021 144 S HA 0.340 4.810 4.470 0.000 0.000 0.252 144 S C 0.453 174.961 174.600 -0.153 0.000 0.996 144 S CA -0.181 58.001 58.200 -0.029 0.000 1.084 144 S CB 0.825 64.081 63.200 0.094 0.000 1.021 144 S HN 0.380 nan 8.310 nan 0.000 0.566 145 G N 1.387 109.913 108.800 -0.457 0.000 2.545 145 G HA2 0.295 4.255 3.960 0.000 0.000 0.216 145 G HA3 0.295 4.255 3.960 0.000 0.000 0.216 145 G C -0.008 174.483 174.900 -0.681 0.000 1.314 145 G CA -0.386 44.302 45.100 -0.687 0.000 0.906 145 G HN 1.500 nan 8.290 nan 0.000 0.563 146 A N 0.316 123.002 122.820 -0.223 0.000 2.371 146 A HA 0.718 5.039 4.320 0.000 0.000 0.257 146 A C 0.138 177.488 177.584 -0.390 0.000 1.089 146 A CA 0.275 52.314 52.037 0.003 0.000 0.794 146 A CB 0.287 19.394 19.000 0.177 0.000 1.029 146 A HN 1.089 nan 8.150 nan 0.000 0.488 147 H N 0.377 119.501 119.070 0.090 0.000 2.961 147 H HA 0.594 5.150 4.556 0.000 0.000 0.371 147 H C -1.751 173.605 175.328 0.047 0.000 1.190 147 H CA -0.588 55.481 56.048 0.035 0.000 1.138 147 H CB 1.799 31.558 29.762 -0.005 0.000 1.816 147 H HN 0.571 nan 8.280 nan 0.000 0.551 148 L N 2.648 123.962 121.223 0.151 0.000 2.470 148 L HA 0.428 4.768 4.340 0.000 0.000 0.268 148 L C -1.968 174.939 176.870 0.061 0.000 0.964 148 L CA -0.509 54.391 54.840 0.099 0.000 0.839 148 L CB 1.495 43.608 42.059 0.089 0.000 1.276 148 L HN 0.340 nan 8.230 nan 0.000 0.403 149 L N 3.646 124.900 121.223 0.052 0.000 2.354 149 L HA 0.627 4.967 4.340 0.000 0.000 0.269 149 L C -0.452 176.454 176.870 0.060 0.000 1.005 149 L CA -0.234 54.626 54.840 0.034 0.000 0.819 149 L CB 1.985 44.048 42.059 0.007 0.000 1.311 149 L HN 0.688 nan 8.230 nan 0.000 0.423 150 E N 1.934 122.172 120.200 0.063 0.000 2.165 150 E HA 0.318 4.668 4.350 0.000 0.000 0.266 150 E C -1.844 174.825 176.600 0.115 0.000 0.889 150 E CA -0.584 55.866 56.400 0.082 0.000 0.756 150 E CB 1.351 31.080 29.700 0.049 0.000 1.131 150 E HN 0.397 nan 8.360 nan 0.000 0.411 151 F N 4.359 124.304 119.950 -0.008 0.000 2.427 151 F HA 0.378 4.905 4.527 0.000 0.000 0.346 151 F C -0.830 174.968 175.800 -0.002 0.000 1.120 151 F CA -0.494 57.498 58.000 -0.014 0.000 1.033 151 F CB 1.152 40.132 39.000 -0.032 0.000 1.126 151 F HN 0.307 nan 8.300 nan 0.000 0.462 152 Q N 7.213 126.513 119.800 -0.833 0.000 2.309 152 Q HA 0.320 4.660 4.340 0.000 0.000 0.264 152 Q C -2.075 173.317 176.000 -1.012 0.000 1.008 152 Q CA -2.256 53.138 55.803 -0.681 0.000 0.853 152 Q CB 1.862 30.417 28.738 -0.305 0.000 1.314 152 Q HN 0.422 nan 8.270 nan 0.000 0.448 153 P HA -0.188 nan 4.420 nan 0.000 0.219 153 P C 1.026 178.229 177.300 -0.162 0.000 1.144 153 P CA 1.502 64.450 63.100 -0.253 0.000 0.806 153 P CB 0.299 31.987 31.700 -0.021 0.000 0.771 154 S N -2.261 113.319 115.700 -0.200 0.000 2.507 154 S HA 0.088 4.558 4.470 0.000 0.000 0.235 154 S C 1.780 176.321 174.600 -0.098 0.000 0.988 154 S CA 0.891 59.022 58.200 -0.115 0.000 0.944 154 S CB -1.178 61.959 63.200 -0.105 0.000 0.762 154 S HN 0.302 nan 8.310 nan 0.000 0.526 155 G N 1.055 109.748 108.800 -0.180 0.000 2.179 155 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 155 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 155 G C -0.224 174.644 174.900 -0.053 0.000 0.990 155 G CA -0.216 44.851 45.100 -0.055 0.000 0.646 155 G HN 0.495 nan 8.290 nan 0.000 0.517 156 N N 0.690 119.312 118.700 -0.130 0.000 2.442 156 N HA 0.437 5.177 4.740 0.000 0.000 0.265 156 N C -0.329 175.141 175.510 -0.068 0.000 1.138 156 N CA 0.327 53.334 53.050 -0.071 0.000 0.956 156 N CB 1.945 40.389 38.487 -0.072 0.000 1.067 156 N HN 0.146 nan 8.380 nan 0.000 0.474 157 V N 2.269 122.197 119.914 0.023 0.000 2.540 157 V HA 0.443 4.563 4.120 0.000 0.000 0.302 157 V C 0.066 176.177 176.094 0.028 0.000 1.035 157 V CA -0.501 61.836 62.300 0.062 0.000 0.873 157 V CB 2.051 33.946 31.823 0.120 0.000 0.992 157 V HN 0.579 nan 8.190 nan 0.000 0.428 158 T N 3.497 118.062 114.554 0.018 0.000 2.893 158 T HA 0.421 4.771 4.350 0.000 0.000 0.293 158 T C -0.714 173.982 174.700 -0.007 0.000 1.027 158 T CA -0.551 61.550 62.100 0.002 0.000 0.988 158 T CB 2.115 70.984 68.868 0.002 0.000 1.043 158 T HN 0.772 nan 8.240 nan 0.000 0.461 159 E N 2.700 122.883 120.200 -0.028 0.000 2.200 159 E HA 0.593 4.943 4.350 0.000 0.000 0.283 159 E C -1.111 175.440 176.600 -0.081 0.000 1.015 159 E CA -0.469 55.906 56.400 -0.042 0.000 0.819 159 E CB 0.483 30.155 29.700 -0.047 0.000 1.081 159 E HN 0.436 nan 8.360 nan 0.000 0.397 160 L N 3.215 124.393 121.223 -0.075 0.000 2.277 160 L HA 0.338 4.678 4.340 0.000 0.000 0.254 160 L C -0.096 176.702 176.870 -0.120 0.000 1.044 160 L CA -0.934 53.844 54.840 -0.104 0.000 0.842 160 L CB 0.771 42.834 42.059 0.007 0.000 1.422 160 L HN 0.608 nan 8.230 nan 0.000 0.422 161 Y N -0.004 120.322 120.300 0.044 0.000 2.365 161 Y HA 0.366 4.916 4.550 0.000 0.000 0.293 161 Y C 1.187 177.117 175.900 0.049 0.000 1.119 161 Y CA 0.541 58.665 58.100 0.040 0.000 1.203 161 Y CB 0.370 38.847 38.460 0.028 0.000 1.026 161 Y HN 0.586 nan 8.280 nan 0.000 0.549 162 G N -1.960 106.959 108.800 0.198 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 -1.305 173.664 174.900 0.115 0.000 1.442 162 G CA -0.076 45.110 45.100 0.144 0.000 0.792 162 G HN -0.080 nan 8.290 nan 0.000 0.491 163 T N -1.895 112.720 114.554 0.102 0.000 2.636 163 T HA 0.773 5.123 4.350 0.000 0.000 0.298 163 T C -1.684 173.064 174.700 0.081 0.000 1.849 163 T CA 0.734 62.886 62.100 0.087 0.000 0.963 163 T CB 0.929 69.840 68.868 0.071 0.000 1.907 163 T HN 2.405 nan 8.240 nan 0.000 0.496 164 A N 1.176 124.038 122.820 0.071 0.000 2.594 164 A HA 0.885 5.205 4.320 0.000 0.000 0.295 164 A C -1.303 176.314 177.584 0.055 0.000 1.071 164 A CA -0.626 51.449 52.037 0.063 0.000 0.685 164 A CB 1.054 20.091 19.000 0.062 0.000 1.285 164 A HN 1.394 nan 8.150 nan 0.000 0.405 165 I N -1.570 119.031 120.570 0.052 0.000 3.095 165 I HA 0.971 5.141 4.170 0.000 0.000 0.310 165 I C 0.280 176.425 176.117 0.047 0.000 1.196 165 I CA -0.406 60.923 61.300 0.048 0.000 0.985 165 I CB 2.097 40.128 38.000 0.052 0.000 1.250 165 I HN 2.079 nan 8.210 nan 0.000 0.446 166 G N 1.858 110.685 108.800 0.044 0.000 2.409 166 G HA2 0.362 4.322 3.960 0.000 0.000 0.421 166 G HA3 0.362 4.322 3.960 0.000 0.000 0.421 166 G C -0.666 174.257 174.900 0.038 0.000 1.259 166 G CA -0.363 44.762 45.100 0.042 0.000 1.011 166 G HN 1.531 nan 8.290 nan 0.000 0.497 167 A N -0.274 122.567 122.820 0.035 0.000 2.450 167 A HA 0.674 4.994 4.320 0.000 0.000 0.255 167 A C 1.437 179.039 177.584 0.030 0.000 1.096 167 A CA 1.330 53.386 52.037 0.031 0.000 0.778 167 A CB -0.288 18.730 19.000 0.029 0.000 1.031 167 A HN 1.968 nan 8.150 nan 0.000 0.494 168 R N 0.871 121.389 120.500 0.029 0.000 4.000 168 R HA -0.243 4.097 4.340 0.000 0.000 0.362 168 R C 1.505 177.824 176.300 0.031 0.000 1.183 168 R CA 1.103 57.220 56.100 0.028 0.000 1.011 168 R CB -2.656 27.658 30.300 0.024 0.000 1.501 168 R HN 1.088 nan 8.270 nan 0.000 0.553 169 S N 0.103 115.824 115.700 0.035 0.000 2.420 169 S HA -0.311 4.160 4.470 0.000 0.000 0.237 169 S C 1.766 176.393 174.600 0.045 0.000 1.023 169 S CA 1.407 59.631 58.200 0.040 0.000 0.991 169 S CB -0.084 63.141 63.200 0.042 0.000 0.792 169 S HN 0.401 nan 8.310 nan 0.000 0.488 170 Q N 2.258 122.084 119.800 0.043 0.000 2.197 170 Q HA -0.019 4.321 4.340 0.000 0.000 0.207 170 Q C 1.982 178.015 176.000 0.055 0.000 0.984 170 Q CA 1.984 57.815 55.803 0.047 0.000 0.869 170 Q CB -1.403 27.359 28.738 0.040 0.000 0.906 170 Q HN 0.639 nan 8.270 nan 0.000 0.426 171 G N -0.109 108.721 108.800 0.050 0.000 2.524 171 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 171 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 171 G C 1.489 176.439 174.900 0.084 0.000 1.239 171 G CA 1.489 46.623 45.100 0.056 0.000 0.798 171 G HN 0.565 nan 8.290 nan 0.000 0.557 172 A N 0.506 123.364 122.820 0.064 0.000 1.958 172 A HA -0.144 4.176 4.320 0.000 0.000 0.221 172 A C 2.242 179.923 177.584 0.161 0.000 1.178 172 A CA 2.412 54.501 52.037 0.087 0.000 0.642 172 A CB -0.479 18.547 19.000 0.043 0.000 0.816 172 A HN 0.443 nan 8.150 nan 0.000 0.453 173 K N -1.201 119.268 120.400 0.114 0.000 2.057 173 K HA -0.116 4.204 4.320 0.000 0.000 0.207 173 K C 2.038 178.702 176.600 0.107 0.000 1.049 173 K CA 1.783 58.134 56.287 0.107 0.000 0.931 173 K CB -0.261 32.285 32.500 0.076 0.000 0.714 173 K HN 0.487 nan 8.250 nan 0.000 0.440 174 T N 0.053 114.669 114.554 0.102 0.000 2.777 174 T HA -0.178 4.172 4.350 0.000 0.000 0.266 174 T C 1.418 176.170 174.700 0.088 0.000 1.040 174 T CA 1.377 63.526 62.100 0.080 0.000 1.141 174 T CB -0.435 68.476 68.868 0.072 0.000 0.868 174 T HN 0.373 nan 8.240 nan 0.000 0.444 175 Y N 1.951 122.264 120.300 0.021 0.000 2.128 175 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 175 Y C 1.964 177.876 175.900 0.020 0.000 1.154 175 Y CA 1.273 59.384 58.100 0.019 0.000 1.149 175 Y CB -0.548 37.923 38.460 0.019 0.000 0.976 175 Y HN 0.113 nan 8.280 nan 0.000 0.505 176 L N 0.215 121.488 121.223 0.084 0.000 2.093 176 L HA -0.196 4.144 4.340 0.000 0.000 0.208 176 L C 2.506 179.331 176.870 -0.075 0.000 1.085 176 L CA 1.843 56.676 54.840 -0.013 0.000 0.755 176 L CB -0.600 41.542 42.059 0.138 0.000 0.904 176 L HN 0.296 nan 8.230 nan 0.000 0.435 177 E N -0.318 119.868 120.200 -0.022 0.000 2.333 177 E HA -0.209 4.141 4.350 0.000 0.000 0.198 177 E C 2.305 178.863 176.600 -0.070 0.000 1.007 177 E CA 0.529 56.917 56.400 -0.019 0.000 0.845 177 E CB 0.235 29.943 29.700 0.013 0.000 0.766 177 E HN 0.194 nan 8.360 nan 0.000 0.507 178 R N -0.541 119.878 120.500 -0.134 0.000 2.087 178 R HA 0.048 4.388 4.340 0.000 0.000 0.213 178 R C 1.827 177.994 176.300 -0.221 0.000 1.137 178 R CA 1.385 57.389 56.100 -0.160 0.000 1.022 178 R CB -0.478 29.721 30.300 -0.168 0.000 0.920 178 R HN 0.086 nan 8.270 nan 0.000 0.451 179 T N 2.577 116.903 114.554 -0.380 0.000 3.098 179 T HA -0.047 4.303 4.350 0.000 0.000 0.266 179 T C 1.069 175.648 174.700 -0.202 0.000 1.145 179 T CA -0.123 61.762 62.100 -0.360 0.000 1.092 179 T CB -0.348 68.147 68.868 -0.622 0.000 0.908 179 T HN -0.017 nan 8.240 nan 0.000 0.526 184 G N 2.010 110.835 108.800 0.042 0.000 2.189 184 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 184 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 184 G C 0.197 175.059 174.900 -0.063 0.000 0.975 184 G CA 0.539 45.652 45.100 0.022 0.000 0.644 184 G HN 0.621 nan 8.290 nan 0.000 0.537 185 N N 0.216 118.833 118.700 -0.139 0.000 2.648 185 N HA 0.386 5.127 4.740 0.000 0.000 0.261 185 N C -0.988 174.388 175.510 -0.223 0.000 1.138 185 N CA -1.405 51.560 53.050 -0.141 0.000 0.804 185 N CB 1.650 40.096 38.487 -0.068 0.000 1.237 185 N HN 0.021 nan 8.380 nan 0.000 0.532 186 P HA -0.136 nan 4.420 nan 0.000 0.214 186 P C 0.427 177.687 177.300 -0.067 0.000 1.162 186 P CA 1.206 64.131 63.100 -0.291 0.000 0.879 186 P CB 0.405 31.970 31.700 -0.225 0.000 0.786 187 D N -0.089 120.316 120.400 0.007 0.000 2.172 187 D HA -0.183 4.457 4.640 0.000 0.000 0.196 187 D C 1.959 178.330 176.300 0.117 0.000 0.999 187 D CA 1.126 55.206 54.000 0.133 0.000 0.856 187 D CB -0.231 40.594 40.800 0.041 0.000 0.934 187 D HN 0.230 nan 8.370 nan 0.000 0.453 188 E N 0.670 120.887 120.200 0.028 0.000 2.047 188 E HA -0.057 4.294 4.350 0.000 0.000 0.191 188 E C 2.471 179.092 176.600 0.035 0.000 0.987 188 E CA 0.031 56.448 56.400 0.028 0.000 0.799 188 E CB -0.463 29.236 29.700 -0.000 0.000 0.752 188 E HN 0.331 nan 8.360 nan 0.000 0.449 189 L N 0.636 121.860 121.223 0.002 0.000 2.042 189 L HA -0.189 4.151 4.340 0.000 0.000 0.210 189 L C 2.413 179.295 176.870 0.020 0.000 1.076 189 L CA 0.961 55.807 54.840 0.011 0.000 0.749 189 L CB -0.244 41.807 42.059 -0.013 0.000 0.893 189 L HN 0.140 nan 8.230 nan 0.000 0.432 190 I N -0.413 120.159 120.570 0.003 0.000 2.142 190 I HA -0.348 3.822 4.170 0.000 0.000 0.240 190 I C 2.518 178.631 176.117 -0.007 0.000 1.078 190 I CA 1.382 62.640 61.300 -0.071 0.000 1.343 190 I CB -0.340 37.497 38.000 -0.271 0.000 1.046 190 I HN 0.205 nan 8.210 nan 0.000 0.405 191 K N 0.953 121.424 120.400 0.119 0.000 2.074 191 K HA -0.202 4.118 4.320 0.000 0.000 0.209 191 K C 2.206 178.850 176.600 0.073 0.000 1.048 191 K CA 1.702 58.071 56.287 0.137 0.000 0.926 191 K CB -0.327 32.254 32.500 0.135 0.000 0.713 191 K HN 0.338 nan 8.250 nan 0.000 0.444 192 A N 0.852 123.720 122.820 0.081 0.000 2.019 192 A HA -0.092 4.228 4.320 0.000 0.000 0.219 192 A C 2.274 179.923 177.584 0.109 0.000 1.164 192 A CA 1.893 54.002 52.037 0.121 0.000 0.644 192 A CB -0.818 18.256 19.000 0.122 0.000 0.805 192 A HN 0.464 nan 8.150 nan 0.000 0.449 193 G N -0.791 108.039 108.800 0.050 0.000 2.395 193 G HA2 0.005 3.965 3.960 0.000 0.000 0.214 193 G HA3 0.005 3.965 3.960 0.000 0.000 0.214 193 G C 1.445 176.325 174.900 -0.033 0.000 1.177 193 G CA 0.972 46.086 45.100 0.022 0.000 0.794 193 G HN 0.276 nan 8.290 nan 0.000 0.532 194 V N 0.888 120.778 119.914 -0.040 0.000 2.392 194 V HA -0.187 3.933 4.120 0.000 0.000 0.249 194 V C 2.552 178.586 176.094 -0.100 0.000 1.059 194 V CA 2.264 64.532 62.300 -0.053 0.000 1.051 194 V CB -0.331 31.485 31.823 -0.010 0.000 0.658 194 V HN 0.567 nan 8.190 nan 0.000 0.455 195 E N 0.127 120.249 120.200 -0.130 0.000 2.106 195 E HA -0.174 4.176 4.350 0.000 0.000 0.192 195 E C 2.233 178.473 176.600 -0.600 0.000 0.984 195 E CA 1.168 57.405 56.400 -0.271 0.000 0.806 195 E CB -0.196 29.391 29.700 -0.189 0.000 0.750 195 E HN 0.583 nan 8.360 nan 0.000 0.458 196 A N 1.113 123.581 122.820 -0.588 0.000 1.898 196 A HA -0.126 4.194 4.320 0.000 0.000 0.216 196 A C 2.201 179.629 177.584 -0.260 0.000 1.181 196 A CA 1.027 52.700 52.037 -0.607 0.000 0.620 196 A CB -0.547 18.439 19.000 -0.023 0.000 0.819 196 A HN 0.448 nan 8.150 nan 0.000 0.442 197 I N 0.676 121.157 120.570 -0.148 0.000 2.252 197 I HA -0.227 3.943 4.170 0.000 0.000 0.245 197 I C 2.477 178.545 176.117 -0.082 0.000 1.102 197 I CA 1.737 62.991 61.300 -0.076 0.000 1.385 197 I CB -0.043 37.931 38.000 -0.044 0.000 1.064 197 I HN 0.446 nan 8.210 nan 0.000 0.414 198 S N -0.390 115.243 115.700 -0.112 0.000 2.500 198 S HA -0.218 4.252 4.470 0.000 0.000 0.239 198 S C 1.693 176.241 174.600 -0.087 0.000 0.989 198 S CA 0.670 58.818 58.200 -0.085 0.000 0.951 198 S CB -0.335 62.814 63.200 -0.086 0.000 0.759 198 S HN 0.459 nan 8.310 nan 0.000 0.523 199 Q N 1.109 120.834 119.800 -0.125 0.000 2.482 199 Q HA 0.263 4.603 4.340 0.000 0.000 0.209 199 Q C 1.055 177.040 176.000 -0.026 0.000 0.961 199 Q CA 0.431 56.185 55.803 -0.083 0.000 0.945 199 Q CB -0.191 28.483 28.738 -0.107 0.000 1.012 199 Q HN 0.547 nan 8.270 nan 0.000 0.515 200 S N -1.232 114.454 115.700 -0.023 0.000 2.701 200 S HA 0.298 4.768 4.470 0.000 0.000 0.242 200 S C 0.131 174.732 174.600 0.003 0.000 1.025 200 S CA -0.344 57.856 58.200 0.000 0.000 1.016 200 S CB 0.519 63.724 63.200 0.008 0.000 0.977 200 S HN 0.212 nan 8.310 nan 0.000 0.546 201 L N 1.177 122.397 121.223 -0.005 0.000 2.475 201 L HA 0.440 4.780 4.340 0.000 0.000 0.250 201 L C 1.467 178.341 176.870 0.007 0.000 1.224 201 L CA 0.096 54.937 54.840 0.002 0.000 0.821 201 L CB 0.310 42.366 42.059 -0.005 0.000 1.141 201 L HN 0.197 nan 8.230 nan 0.000 0.494 202 R N -0.917 119.589 120.500 0.011 0.000 2.113 202 R HA -0.104 4.236 4.340 0.000 0.000 0.031 202 R C 1.041 177.350 176.300 0.014 0.000 0.819 202 R CA 0.607 56.715 56.100 0.012 0.000 3.350 202 R CB -0.683 29.625 30.300 0.014 0.000 0.923 202 R HN 0.749 nan 8.270 nan 0.000 0.559 203 D N 0.671 121.082 120.400 0.018 0.000 2.077 203 D HA -0.096 4.544 4.640 0.000 0.000 0.197 203 D C 0.453 176.767 176.300 0.023 0.000 0.983 203 D CA 1.952 55.965 54.000 0.022 0.000 0.841 203 D CB 0.269 41.085 40.800 0.027 0.000 0.992 203 D HN 0.495 nan 8.370 nan 0.000 0.450 211 S N 4.524 120.212 115.700 -0.019 0.000 2.614 211 S HA 0.894 5.364 4.470 0.000 0.000 0.288 211 S C -1.158 173.427 174.600 -0.025 0.000 1.137 211 S CA -0.439 57.757 58.200 -0.007 0.000 0.992 211 S CB 0.727 63.934 63.200 0.012 0.000 1.026 211 S HN 0.541 nan 8.310 nan 0.000 0.486 212 I N 3.095 123.647 120.570 -0.031 0.000 2.689 212 I HA 0.800 4.970 4.170 0.000 0.000 0.299 212 I C -0.267 175.778 176.117 -0.120 0.000 1.059 212 I CA -0.965 60.294 61.300 -0.069 0.000 1.055 212 I CB 2.201 40.131 38.000 -0.117 0.000 1.243 212 I HN 0.723 nan 8.210 nan 0.000 0.425 213 A N 6.072 128.774 122.820 -0.196 0.000 2.486 213 A HA 0.888 5.208 4.320 0.000 0.000 0.300 213 A C -1.387 175.945 177.584 -0.419 0.000 1.048 213 A CA -0.467 51.301 52.037 -0.449 0.000 0.696 213 A CB 1.918 20.611 19.000 -0.511 0.000 1.278 213 A HN 0.733 nan 8.150 nan 0.000 0.405 214 I N 1.303 121.550 120.570 -0.537 0.000 2.969 214 I HA 0.812 4.982 4.170 0.000 0.000 0.307 214 I C -1.671 174.274 176.117 -0.287 0.000 1.149 214 I CA -0.999 60.139 61.300 -0.269 0.000 1.008 214 I CB 2.209 40.190 38.000 -0.033 0.000 1.232 214 I HN 0.697 nan 8.210 nan 0.000 0.435 215 V N 5.133 125.005 119.914 -0.070 0.000 3.048 215 V HA 1.002 5.122 4.120 0.000 0.000 0.303 215 V C -0.696 175.335 176.094 -0.106 0.000 1.214 215 V CA 0.515 62.810 62.300 -0.007 0.000 0.984 215 V CB 1.819 33.757 31.823 0.192 0.000 1.054 215 V HN 1.080 nan 8.190 nan 0.000 0.430 216 G N 3.314 111.927 108.800 -0.311 0.000 2.441 216 G HA2 0.303 4.263 3.960 0.000 0.000 0.294 216 G HA3 0.303 4.263 3.960 0.000 0.000 0.294 216 G C -0.034 174.200 174.900 -1.110 0.000 1.393 216 G CA 0.081 44.654 45.100 -0.879 0.000 0.796 216 G HN 0.956 nan 8.290 nan 0.000 0.494 217 K N -1.099 118.297 120.400 -1.673 0.000 2.127 217 K HA -0.249 4.071 4.320 0.000 0.000 0.222 217 K C 0.307 176.661 176.600 -0.409 0.000 1.034 217 K CA 2.605 58.276 56.287 -1.027 0.000 0.955 217 K CB -0.034 32.172 32.500 -0.488 0.000 0.786 217 K HN 0.350 nan 8.250 nan 0.000 0.465 218 D N -0.630 119.586 120.400 -0.306 0.000 2.895 218 D HA 0.164 4.804 4.640 0.000 0.000 0.350 218 D C -1.315 174.932 176.300 -0.087 0.000 1.389 218 D CA 0.073 53.999 54.000 -0.122 0.000 0.812 218 D CB 1.381 42.150 40.800 -0.052 0.000 1.164 218 D HN 0.026 nan 8.370 nan 0.000 0.455 219 T N 2.068 116.539 114.554 -0.138 0.000 2.985 219 T HA 0.328 4.678 4.350 0.000 0.000 0.315 219 T C -2.723 171.960 174.700 -0.027 0.000 1.001 219 T CA -1.232 60.833 62.100 -0.059 0.000 1.016 219 T CB 2.679 71.520 68.868 -0.045 0.000 0.993 219 T HN -0.086 nan 8.240 nan 0.000 0.454 220 P HA 0.176 nan 4.420 nan 0.000 0.271 220 P C -0.061 177.286 177.300 0.078 0.000 1.216 220 P CA -0.629 62.514 63.100 0.073 0.000 0.776 220 P CB 0.587 32.329 31.700 0.070 0.000 0.881 221 F N 3.823 123.760 119.950 -0.021 0.000 2.514 221 F HA 0.040 4.567 4.527 0.000 0.000 0.399 221 F C 0.253 175.994 175.800 -0.099 0.000 1.011 221 F CA 1.062 59.028 58.000 -0.056 0.000 1.109 221 F CB -0.258 38.709 39.000 -0.056 0.000 0.980 221 F HN 0.284 nan 8.300 nan 0.000 0.538 222 T N 5.345 119.621 114.554 -0.464 0.000 2.900 222 T HA 0.685 5.035 4.350 0.000 0.000 0.295 222 T C -0.482 173.750 174.700 -0.780 0.000 1.044 222 T CA -0.933 60.897 62.100 -0.450 0.000 0.995 222 T CB 1.628 70.260 68.868 -0.394 0.000 1.072 222 T HN 0.451 nan 8.240 nan 0.000 0.473 223 I N 2.417 122.661 120.570 -0.543 0.000 2.377 223 I HA 0.411 4.581 4.170 0.000 0.000 0.293 223 I C -1.053 174.799 176.117 -0.441 0.000 0.987 223 I CA -1.095 59.929 61.300 -0.460 0.000 1.185 223 I CB 1.174 39.089 38.000 -0.141 0.000 1.341 223 I HN 0.610 nan 8.210 nan 0.000 0.455 224 Y N 3.884 124.130 120.300 -0.090 0.000 2.335 224 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 224 Y C -0.223 175.649 175.900 -0.047 0.000 0.977 224 Y CA -1.059 57.006 58.100 -0.058 0.000 1.114 224 Y CB 1.100 39.516 38.460 -0.073 0.000 1.182 224 Y HN 0.429 nan 8.280 nan 0.000 0.463 225 D N 1.156 121.638 120.400 0.137 0.000 2.732 225 D HA 0.499 5.139 4.640 0.000 0.000 0.229 225 D C 0.505 176.836 176.300 0.052 0.000 1.152 225 D CA 0.360 54.399 54.000 0.066 0.000 0.854 225 D CB 2.593 43.419 40.800 0.042 0.000 1.590 225 D HN 0.719 nan 8.370 nan 0.000 0.468 226 G N 2.495 111.304 108.800 0.016 0.000 2.550 226 G HA2 -0.377 3.583 3.960 0.000 0.000 0.277 226 G HA3 -0.377 3.583 3.960 0.000 0.000 0.277 226 G C 0.990 175.897 174.900 0.013 0.000 1.190 226 G CA 0.946 46.047 45.100 0.001 0.000 0.971 226 G HN 0.524 nan 8.290 nan 0.000 0.559 227 E N 0.395 120.602 120.200 0.011 0.000 2.208 227 E HA -0.014 4.336 4.350 0.000 0.000 0.202 227 E C 2.678 179.285 176.600 0.011 0.000 1.014 227 E CA 2.813 59.217 56.400 0.006 0.000 0.819 227 E CB -0.962 28.741 29.700 0.005 0.000 0.735 227 E HN 1.454 nan 8.360 nan 0.000 0.469 228 A N 0.759 123.598 122.820 0.031 0.000 2.121 228 A HA -0.038 4.282 4.320 0.000 0.000 0.218 228 A C 2.219 179.825 177.584 0.037 0.000 1.154 228 A CA 1.448 53.498 52.037 0.022 0.000 0.679 228 A CB -0.423 18.639 19.000 0.104 0.000 0.795 228 A HN 0.323 nan 8.150 nan 0.000 0.458 229 V N -4.587 115.375 119.914 0.080 0.000 3.643 229 V HA 0.486 4.606 4.120 0.000 0.000 0.280 229 V C 2.040 178.235 176.094 0.169 0.000 1.351 229 V CA 0.647 63.043 62.300 0.161 0.000 1.073 229 V CB -0.695 31.167 31.823 0.066 0.000 0.863 229 V HN 0.385 nan 8.190 nan 0.000 0.436 230 A N 2.833 125.690 122.820 0.062 0.000 1.903 230 A HA -0.258 4.062 4.320 0.000 0.000 0.219 230 A C 2.106 179.681 177.584 -0.015 0.000 1.191 230 A CA 2.548 54.594 52.037 0.014 0.000 0.638 230 A CB -0.681 18.309 19.000 -0.015 0.000 0.823 230 A HN 0.708 nan 8.150 nan 0.000 0.451 231 K N -0.993 119.357 120.400 -0.083 0.000 2.664 231 K HA -0.096 4.224 4.320 0.000 0.000 0.193 231 K C 0.168 176.512 176.600 -0.426 0.000 1.028 231 K CA 1.164 57.295 56.287 -0.261 0.000 1.005 231 K CB -0.532 31.741 32.500 -0.379 0.000 0.815 231 K HN 0.653 nan 8.250 nan 0.000 0.496 232 Y N -0.051 120.211 120.300 -0.063 0.000 2.432 232 Y HA 0.363 4.913 4.550 0.000 0.000 0.252 232 Y C 1.068 176.941 175.900 -0.045 0.000 1.097 232 Y CA -0.770 57.297 58.100 -0.054 0.000 1.250 232 Y CB 0.554 38.982 38.460 -0.054 0.000 1.245 232 Y HN -0.134 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.618 120.570 0.080 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 0.034 0.000 1.566 233 I CB 0.000 38.008 38.000 0.013 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494