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 2gx2_1_K DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICN DATA SEQUENCE ATNDITLDGD CYIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALS LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HHIEIKSHDK DATA SEQUENCE DYSNVNLHEH AEAHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.121 176.094 0.044 0.000 1.182 3 V CA 0.000 62.342 62.300 0.069 0.000 1.235 3 V CB 0.000 31.860 31.823 0.062 0.000 1.184 4 I N 3.129 123.753 120.570 0.089 0.000 2.297 4 I HA 0.414 4.584 4.170 0.000 0.000 0.291 4 I C 0.303 176.534 176.117 0.190 0.000 1.033 4 I CA -0.541 60.786 61.300 0.045 0.000 1.253 4 I CB 1.075 39.048 38.000 -0.044 0.000 1.396 4 I HN 0.583 nan 8.210 nan 0.000 0.476 5 K N 7.852 128.311 120.400 0.100 0.000 2.098 5 K HA 0.346 4.666 4.320 0.000 0.000 0.257 5 K C -1.617 175.148 176.600 0.275 0.000 0.999 5 K CA -1.847 54.541 56.287 0.167 0.000 0.924 5 K CB 0.620 33.155 32.500 0.060 0.000 1.028 5 K HN 0.144 nan 8.250 nan 0.000 0.466 6 P HA -0.078 nan 4.420 nan 0.000 0.218 6 P C -0.580 176.863 177.300 0.237 0.000 1.149 6 P CA 1.368 64.677 63.100 0.348 0.000 0.817 6 P CB 0.399 32.221 31.700 0.203 0.000 0.785 7 D N -0.384 120.112 120.400 0.160 0.000 2.593 7 D HA 0.361 5.001 4.640 0.000 0.000 0.251 7 D C -0.066 176.295 176.300 0.102 0.000 1.140 7 D CA -0.054 54.026 54.000 0.134 0.000 0.855 7 D CB 1.688 42.544 40.800 0.093 0.000 1.267 7 D HN -0.003 nan 8.370 nan 0.000 0.532 8 M N 0.987 120.676 119.600 0.149 0.000 2.619 8 M HA 0.383 4.863 4.480 0.000 0.000 0.297 8 M C -0.163 176.224 176.300 0.144 0.000 1.229 8 M CA -0.831 54.523 55.300 0.091 0.000 0.860 8 M CB 3.148 35.765 32.600 0.027 0.000 1.741 8 M HN -0.112 nan 8.290 nan 0.000 0.462 9 K N 0.992 121.422 120.400 0.049 0.000 2.210 9 K HA 0.823 5.143 4.320 0.000 0.000 0.236 9 K C -1.120 175.547 176.600 0.111 0.000 1.016 9 K CA -0.663 55.657 56.287 0.054 0.000 0.913 9 K CB 1.703 34.197 32.500 -0.010 0.000 1.141 9 K HN 0.515 nan 8.250 nan 0.000 0.462 10 I N 1.071 121.660 120.570 0.033 0.000 2.619 10 I HA 0.319 4.489 4.170 0.000 0.000 0.292 10 I C -0.772 175.265 176.117 -0.133 0.000 1.100 10 I CA -0.890 60.377 61.300 -0.055 0.000 1.043 10 I CB 2.051 40.005 38.000 -0.077 0.000 1.239 10 I HN 0.285 nan 8.210 nan 0.000 0.420 11 K N 6.700 126.967 120.400 -0.222 0.000 2.535 11 K HA 0.677 4.997 4.320 0.000 0.000 0.250 11 K C -1.977 174.522 176.600 -0.168 0.000 0.948 11 K CA -0.494 55.712 56.287 -0.135 0.000 0.796 11 K CB 2.274 34.736 32.500 -0.064 0.000 1.216 11 K HN 0.596 nan 8.250 nan 0.000 0.432 12 L N 0.384 121.574 121.223 -0.056 0.000 2.479 12 L HA 0.741 5.081 4.340 0.000 0.000 0.255 12 L C -1.212 175.739 176.870 0.135 0.000 1.026 12 L CA -0.849 54.038 54.840 0.079 0.000 0.842 12 L CB 2.007 44.202 42.059 0.226 0.000 1.444 12 L HN 0.616 nan 8.230 nan 0.000 0.409 13 R N 2.003 122.613 120.500 0.183 0.000 2.510 13 R HA 0.682 5.022 4.340 0.000 0.000 0.287 13 R C -1.846 174.561 176.300 0.178 0.000 1.084 13 R CA -0.604 55.594 56.100 0.163 0.000 0.934 13 R CB 1.693 32.052 30.300 0.098 0.000 1.201 13 R HN 1.006 nan 8.270 nan 0.000 0.431 14 M N 3.852 123.585 119.600 0.221 0.000 2.294 14 M HA 0.419 4.899 4.480 0.000 0.000 0.335 14 M C -1.276 175.034 176.300 0.018 0.000 1.079 14 M CA -0.259 55.129 55.300 0.147 0.000 0.982 14 M CB 1.680 34.427 32.600 0.244 0.000 1.651 14 M HN 0.608 nan 8.290 nan 0.000 0.437 15 E N 3.313 123.461 120.200 -0.087 0.000 2.199 15 E HA 0.723 5.073 4.350 0.000 0.000 0.265 15 E C -0.580 175.826 176.600 -0.322 0.000 0.882 15 E CA -0.635 55.646 56.400 -0.198 0.000 0.759 15 E CB 2.380 32.016 29.700 -0.107 0.000 1.148 15 E HN 0.974 nan 8.360 nan 0.000 0.412 16 G N 0.972 109.383 108.800 -0.649 0.000 2.570 16 G HA2 0.740 4.700 3.960 0.000 0.000 0.310 16 G HA3 0.740 4.700 3.960 0.000 0.000 0.310 16 G C -1.757 172.841 174.900 -0.503 0.000 1.266 16 G CA -0.097 44.676 45.100 -0.546 0.000 0.825 16 G HN 0.594 nan 8.290 nan 0.000 0.483 17 A N -1.549 121.270 122.820 -0.000 0.000 2.605 17 A HA 0.745 5.065 4.320 0.000 0.000 0.294 17 A C -1.786 176.011 177.584 0.354 0.000 1.062 17 A CA -0.415 51.785 52.037 0.271 0.000 0.682 17 A CB 1.756 20.823 19.000 0.112 0.000 1.278 17 A HN 1.627 nan 8.150 nan 0.000 0.410 18 V N 2.424 122.510 119.914 0.287 0.000 2.525 18 V HA 0.423 4.543 4.120 0.000 0.000 0.299 18 V C -0.126 176.080 176.094 0.186 0.000 1.034 18 V CA -0.504 61.848 62.300 0.087 0.000 0.863 18 V CB 1.343 32.865 31.823 -0.501 0.000 0.999 18 V HN 1.029 nan 8.190 nan 0.000 0.423 19 N N 3.890 122.702 118.700 0.187 0.000 2.735 19 N HA -0.204 4.536 4.740 0.000 0.000 0.248 19 N C 1.134 176.736 175.510 0.153 0.000 1.083 19 N CA 1.892 55.057 53.050 0.193 0.000 0.703 19 N CB -1.140 37.492 38.487 0.242 0.000 1.005 19 N HN 1.563 nan 8.380 nan 0.000 0.550 20 G N -2.071 106.771 108.800 0.071 0.000 2.176 20 G HA2 -0.340 3.621 3.960 0.000 0.000 0.253 20 G HA3 -0.340 3.621 3.960 0.000 0.000 0.253 20 G C -0.231 174.561 174.900 -0.181 0.000 0.979 20 G CA 0.499 45.557 45.100 -0.070 0.000 0.641 20 G HN 0.707 nan 8.290 nan 0.000 0.530 21 H N 2.044 121.199 119.070 0.141 0.000 2.597 21 H HA 0.475 5.031 4.556 0.000 0.000 0.303 21 H C -1.961 173.529 175.328 0.269 0.000 1.057 21 H CA -1.160 54.995 56.048 0.179 0.000 1.261 21 H CB 1.637 31.510 29.762 0.185 0.000 1.397 21 H HN 0.213 nan 8.280 nan 0.000 0.461 22 P HA 0.102 nan 4.420 nan 0.000 0.272 22 P C -0.840 176.676 177.300 0.359 0.000 1.223 22 P CA -0.131 63.097 63.100 0.213 0.000 0.784 22 P CB 1.003 32.754 31.700 0.086 0.000 0.923 23 F N -1.526 118.512 119.950 0.146 0.000 2.741 23 F HA 0.796 5.323 4.527 0.000 0.000 0.311 23 F C -2.093 173.781 175.800 0.124 0.000 1.149 23 F CA -1.393 56.694 58.000 0.145 0.000 0.930 23 F CB 0.840 39.956 39.000 0.194 0.000 1.312 23 F HN 0.510 nan 8.300 nan 0.000 0.450 24 A N 1.969 124.930 122.820 0.236 0.000 2.486 24 A HA 0.875 5.195 4.320 0.000 0.000 0.300 24 A C -1.676 176.075 177.584 0.279 0.000 1.048 24 A CA -0.738 51.380 52.037 0.135 0.000 0.696 24 A CB 1.417 20.462 19.000 0.075 0.000 1.278 24 A HN 0.836 nan 8.150 nan 0.000 0.405 25 I N 1.306 122.049 120.570 0.289 0.000 2.569 25 I HA 0.380 4.551 4.170 0.000 0.000 0.290 25 I C -0.476 175.779 176.117 0.229 0.000 1.088 25 I CA -0.281 61.202 61.300 0.304 0.000 1.047 25 I CB 2.448 40.733 38.000 0.476 0.000 1.237 25 I HN 0.735 nan 8.210 nan 0.000 0.421 26 E N 3.165 123.447 120.200 0.137 0.000 2.244 26 E HA 0.788 5.138 4.350 0.000 0.000 0.266 26 E C -0.478 176.138 176.600 0.025 0.000 0.914 26 E CA -0.844 55.611 56.400 0.091 0.000 0.794 26 E CB 2.880 32.620 29.700 0.066 0.000 1.210 26 E HN 0.780 nan 8.360 nan 0.000 0.414 27 G N 0.031 108.836 108.800 0.009 0.000 2.704 27 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 27 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 27 G C -1.223 173.653 174.900 -0.041 0.000 1.421 27 G CA -0.618 44.455 45.100 -0.045 0.000 0.870 27 G HN 0.389 nan 8.290 nan 0.000 0.492 28 V N -1.276 118.607 119.914 -0.052 0.000 2.876 28 V HA 1.070 5.191 4.120 0.000 0.000 0.312 28 V C 0.246 176.303 176.094 -0.062 0.000 1.085 28 V CA 0.039 62.307 62.300 -0.053 0.000 0.945 28 V CB 1.385 33.186 31.823 -0.037 0.000 1.017 28 V HN 1.864 nan 8.190 nan 0.000 0.428 29 G N 2.491 111.252 108.800 -0.065 0.000 2.619 29 G HA2 0.825 4.785 3.960 0.000 0.000 0.305 29 G HA3 0.825 4.785 3.960 0.000 0.000 0.305 29 G C -1.461 173.402 174.900 -0.063 0.000 1.330 29 G CA -0.274 44.778 45.100 -0.079 0.000 0.789 29 G HN 1.872 nan 8.290 nan 0.000 0.487 30 L N -3.169 117.997 121.223 -0.096 0.000 2.671 30 L HA 1.018 5.358 4.340 0.000 0.000 0.259 30 L C -0.196 176.593 176.870 -0.134 0.000 1.021 30 L CA -0.678 54.132 54.840 -0.049 0.000 0.871 30 L CB 1.794 43.841 42.059 -0.020 0.000 1.472 30 L HN 1.604 nan 8.230 nan 0.000 0.410 31 G N 0.507 109.300 108.800 -0.012 0.000 2.506 31 G HA2 0.473 4.433 3.960 0.000 0.000 0.292 31 G HA3 0.473 4.433 3.960 0.000 0.000 0.292 31 G C -2.132 172.952 174.900 0.306 0.000 1.425 31 G CA -0.951 44.130 45.100 -0.032 0.000 0.788 31 G HN 0.573 nan 8.290 nan 0.000 0.490 32 K N 1.606 122.191 120.400 0.308 0.000 2.473 32 K HA 0.322 4.642 4.320 0.000 0.000 0.246 32 K C -2.050 174.761 176.600 0.352 0.000 1.011 32 K CA -1.680 54.794 56.287 0.312 0.000 0.984 32 K CB 2.871 35.506 32.500 0.225 0.000 1.250 32 K HN 0.064 nan 8.250 nan 0.000 0.454 33 P HA -0.181 nan 4.420 nan 0.000 0.215 33 P C 0.510 177.718 177.300 -0.153 0.000 1.157 33 P CA 1.397 64.412 63.100 -0.143 0.000 0.874 33 P CB 0.106 31.479 31.700 -0.546 0.000 0.790 34 F N -0.835 119.199 119.950 0.139 0.000 2.502 34 F HA -0.049 4.478 4.527 0.000 0.000 0.298 34 F C 2.139 178.024 175.800 0.141 0.000 1.111 34 F CA 0.758 58.834 58.000 0.126 0.000 1.445 34 F CB -0.416 38.642 39.000 0.097 0.000 1.081 34 F HN -0.085 nan 8.300 nan 0.000 0.558 35 E N -0.285 120.094 120.200 0.298 0.000 2.415 35 E HA 0.139 4.489 4.350 0.000 0.000 0.197 35 E C 1.785 178.543 176.600 0.264 0.000 1.007 35 E CA 0.766 57.319 56.400 0.255 0.000 0.890 35 E CB 0.016 29.848 29.700 0.220 0.000 0.891 35 E HN 0.278 nan 8.360 nan 0.000 0.496 36 G N 2.233 111.184 108.800 0.252 0.000 2.198 36 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 36 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 36 G C -0.084 175.000 174.900 0.307 0.000 1.042 36 G CA 0.616 45.859 45.100 0.238 0.000 0.791 36 G HN 0.170 nan 8.290 nan 0.000 0.502 37 K N -0.209 120.360 120.400 0.282 0.000 2.371 37 K HA 0.692 5.012 4.320 0.000 0.000 0.251 37 K C 0.073 176.682 176.600 0.014 0.000 0.934 37 K CA -0.766 55.633 56.287 0.188 0.000 0.798 37 K CB 1.905 34.494 32.500 0.148 0.000 1.204 37 K HN 0.572 nan 8.250 nan 0.000 0.427 38 Q N -0.447 119.282 119.800 -0.119 0.000 2.575 38 Q HA 0.642 4.982 4.340 0.000 0.000 0.290 38 Q C -1.494 174.298 176.000 -0.346 0.000 0.963 38 Q CA -1.067 54.518 55.803 -0.363 0.000 0.783 38 Q CB 2.081 30.383 28.738 -0.727 0.000 1.467 38 Q HN 0.628 nan 8.270 nan 0.000 0.402 39 S N 0.832 116.291 115.700 -0.401 0.000 2.570 39 S HA 0.879 5.349 4.470 0.000 0.000 0.270 39 S C -0.734 173.705 174.600 -0.268 0.000 1.149 39 S CA -0.738 57.160 58.200 -0.503 0.000 0.837 39 S CB 1.756 64.428 63.200 -0.880 0.000 1.124 39 S HN 1.020 nan 8.310 nan 0.000 0.465 40 M N 0.190 119.683 119.600 -0.177 0.000 2.643 40 M HA 0.613 5.093 4.480 0.000 0.000 0.276 40 M C -2.475 173.786 176.300 -0.065 0.000 1.200 40 M CA -0.659 54.581 55.300 -0.100 0.000 0.863 40 M CB 1.943 34.501 32.600 -0.070 0.000 1.711 40 M HN 0.437 nan 8.290 nan 0.000 0.492 41 D N 3.106 123.469 120.400 -0.063 0.000 2.303 41 D HA 0.639 5.279 4.640 0.000 0.000 0.236 41 D C -1.145 175.108 176.300 -0.080 0.000 1.068 41 D CA -0.140 53.828 54.000 -0.054 0.000 0.830 41 D CB 2.237 43.014 40.800 -0.039 0.000 1.109 41 D HN 0.546 nan 8.370 nan 0.000 0.496 42 L N 2.167 123.331 121.223 -0.098 0.000 2.307 42 L HA 0.452 4.792 4.340 0.000 0.000 0.284 42 L C 0.340 177.187 176.870 -0.039 0.000 1.023 42 L CA -0.633 54.130 54.840 -0.128 0.000 0.810 42 L CB 1.394 43.307 42.059 -0.243 0.000 1.231 42 L HN -0.026 nan 8.230 nan 0.000 0.423 43 K N 2.456 122.856 120.400 0.001 0.000 2.397 43 K HA 0.487 4.807 4.320 0.000 0.000 0.253 43 K C -1.158 175.501 176.600 0.099 0.000 0.932 43 K CA -0.822 55.490 56.287 0.041 0.000 0.795 43 K CB 2.822 35.337 32.500 0.025 0.000 1.159 43 K HN 0.210 nan 8.250 nan 0.000 0.424 44 V N 4.796 124.784 119.914 0.124 0.000 2.439 44 V HA 0.019 4.140 4.120 0.000 0.000 0.271 44 V C 0.959 177.128 176.094 0.126 0.000 1.040 44 V CA 0.100 62.498 62.300 0.164 0.000 1.002 44 V CB 0.660 32.575 31.823 0.153 0.000 1.000 44 V HN 0.685 nan 8.190 nan 0.000 0.477 45 K N 3.120 123.604 120.400 0.140 0.000 2.242 45 K HA 0.252 4.572 4.320 0.000 0.000 0.200 45 K C 0.448 177.112 176.600 0.108 0.000 1.050 45 K CA 0.629 56.979 56.287 0.106 0.000 0.981 45 K CB 0.590 33.147 32.500 0.095 0.000 0.795 45 K HN 0.720 nan 8.250 nan 0.000 0.477 46 E N -1.486 118.801 120.200 0.145 0.000 2.383 46 E HA 0.427 4.777 4.350 0.000 0.000 0.275 46 E C -0.295 176.428 176.600 0.205 0.000 0.918 46 E CA -0.266 56.220 56.400 0.143 0.000 0.764 46 E CB 2.124 31.896 29.700 0.119 0.000 1.252 46 E HN 0.146 nan 8.360 nan 0.000 0.449 47 G N 1.031 109.937 108.800 0.177 0.000 2.159 47 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 47 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 47 G C 0.446 175.425 174.900 0.132 0.000 0.977 47 G CA -0.100 45.125 45.100 0.208 0.000 0.652 47 G HN 0.731 nan 8.290 nan 0.000 0.531 48 G N 0.438 109.294 108.800 0.094 0.000 2.503 48 G HA2 0.637 4.597 3.960 0.000 0.000 0.257 48 G HA3 0.637 4.597 3.960 0.000 0.000 0.257 48 G C -1.136 173.776 174.900 0.021 0.000 1.214 48 G CA -0.237 44.887 45.100 0.040 0.000 0.839 48 G HN 0.387 nan 8.290 nan 0.000 0.559 49 P HA 0.277 nan 4.420 nan 0.000 0.285 49 P C -0.052 177.180 177.300 -0.114 0.000 1.259 49 P CA -0.544 62.532 63.100 -0.040 0.000 0.794 49 P CB 1.400 33.081 31.700 -0.032 0.000 0.940 50 L N 5.447 126.542 121.223 -0.213 0.000 2.584 50 L HA 0.012 4.352 4.340 0.000 0.000 0.272 50 L C -0.923 175.643 176.870 -0.507 0.000 1.195 50 L CA -0.913 53.621 54.840 -0.511 0.000 0.920 50 L CB -0.089 41.429 42.059 -0.901 0.000 1.173 50 L HN 0.324 nan 8.230 nan 0.000 0.489 51 P HA 0.030 nan 4.420 nan 0.000 0.255 51 P C -0.570 176.638 177.300 -0.154 0.000 1.301 51 P CA 0.277 63.254 63.100 -0.205 0.000 0.817 51 P CB -0.117 31.525 31.700 -0.097 0.000 1.259 52 F N -2.230 117.579 119.950 -0.234 0.000 2.650 52 F HA 0.801 5.328 4.527 0.000 0.000 0.320 52 F C -0.548 175.052 175.800 -0.332 0.000 1.091 52 F CA -2.384 55.441 58.000 -0.291 0.000 0.962 52 F CB 0.371 39.168 39.000 -0.338 0.000 1.363 52 F HN -0.219 nan 8.300 nan 0.000 0.482 53 A N 1.177 123.928 122.820 -0.115 0.000 2.522 53 A HA 0.097 4.417 4.320 0.000 0.000 0.256 53 A C 0.363 177.863 177.584 -0.139 0.000 1.086 53 A CA -0.130 51.777 52.037 -0.217 0.000 0.763 53 A CB -0.853 18.028 19.000 -0.198 0.000 1.024 53 A HN 0.977 nan 8.150 nan 0.000 0.502 54 Y N 1.832 121.845 120.300 -0.478 0.000 2.315 54 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 54 Y C 1.645 177.521 175.900 -0.040 0.000 1.154 54 Y CA 2.365 60.273 58.100 -0.320 0.000 1.229 54 Y CB 0.174 38.319 38.460 -0.524 0.000 0.980 54 Y HN 0.799 nan 8.280 nan 0.000 0.540 55 D N 0.432 120.888 120.400 0.093 0.000 2.190 55 D HA -0.230 4.410 4.640 0.000 0.000 0.200 55 D C 2.131 178.689 176.300 0.429 0.000 0.992 55 D CA 1.835 55.955 54.000 0.200 0.000 0.854 55 D CB -0.502 40.211 40.800 -0.145 0.000 0.936 55 D HN 0.684 nan 8.370 nan 0.000 0.462 56 I N -2.108 118.622 120.570 0.267 0.000 2.756 56 I HA -0.147 4.023 4.170 0.000 0.000 0.262 56 I C 1.805 178.115 176.117 0.322 0.000 1.225 56 I CA 0.965 62.537 61.300 0.454 0.000 1.472 56 I CB -0.264 37.874 38.000 0.229 0.000 1.094 56 I HN -0.085 nan 8.210 nan 0.000 0.454 57 L N 1.142 122.361 121.223 -0.007 0.000 2.354 57 L HA 0.008 4.348 4.340 0.000 0.000 0.212 57 L C 2.843 179.678 176.870 -0.059 0.000 1.091 57 L CA 1.037 55.675 54.840 -0.337 0.000 0.828 57 L CB -0.790 40.896 42.059 -0.621 0.000 0.973 57 L HN 0.375 nan 8.230 nan 0.000 0.461 58 T N -2.610 112.140 114.554 0.328 0.000 2.665 58 T HA -0.268 4.082 4.350 0.000 0.000 0.268 58 T C 1.854 176.764 174.700 0.350 0.000 1.035 58 T CA 2.075 64.478 62.100 0.507 0.000 1.151 58 T CB -1.079 68.142 68.868 0.588 0.000 0.862 58 T HN 0.442 nan 8.240 nan 0.000 0.438 59 T N -0.658 114.030 114.554 0.223 0.000 3.113 59 T HA 0.130 4.480 4.350 0.000 0.000 0.263 59 T C 1.774 176.533 174.700 0.099 0.000 1.143 59 T CA 0.559 62.708 62.100 0.083 0.000 1.090 59 T CB -0.556 68.304 68.868 -0.014 0.000 0.922 59 T HN 0.320 nan 8.240 nan 0.000 0.521 60 V N -0.449 119.545 119.914 0.135 0.000 2.825 60 V HA 0.275 4.395 4.120 0.000 0.000 0.246 60 V C 1.251 177.477 176.094 0.221 0.000 1.068 60 V CA 0.185 62.626 62.300 0.234 0.000 1.088 60 V CB -0.590 31.316 31.823 0.138 0.000 0.733 60 V HN 0.438 nan 8.190 nan 0.000 0.468 66 R N 1.773 122.127 120.500 -0.242 0.000 2.339 66 R HA 0.205 4.545 4.340 0.000 0.000 0.199 66 R C 1.048 177.044 176.300 -0.507 0.000 1.018 66 R CA 0.612 56.319 56.100 -0.656 0.000 1.036 66 R CB -0.263 28.967 30.300 -1.784 0.000 0.899 66 R HN 0.461 nan 8.270 nan 0.000 0.473 67 V N -0.188 119.552 119.914 -0.289 0.000 2.626 67 V HA -0.101 4.019 4.120 0.000 0.000 0.252 67 V C 0.621 176.498 176.094 -0.362 0.000 1.067 67 V CA 1.096 63.224 62.300 -0.287 0.000 1.081 67 V CB -0.478 31.074 31.823 -0.452 0.000 0.686 67 V HN 0.143 nan 8.190 nan 0.000 0.468 68 F N 1.212 121.117 119.950 -0.075 0.000 2.606 68 F HA 0.610 5.137 4.527 0.000 0.000 0.347 68 F C 0.478 176.276 175.800 -0.004 0.000 1.207 68 F CA 0.044 58.034 58.000 -0.017 0.000 1.306 68 F CB -0.031 38.986 39.000 0.028 0.000 1.657 68 F HN 0.063 nan 8.300 nan 0.000 0.606 69 A N 1.657 124.551 122.820 0.124 0.000 2.459 69 A HA 0.419 4.739 4.320 0.000 0.000 0.296 69 A C -0.764 176.898 177.584 0.130 0.000 1.039 69 A CA -0.997 51.084 52.037 0.073 0.000 0.698 69 A CB 1.119 20.138 19.000 0.031 0.000 1.261 69 A HN 0.319 nan 8.150 nan 0.000 0.405 70 K N 2.521 122.953 120.400 0.054 0.000 2.278 70 K HA 0.284 4.604 4.320 0.000 0.000 0.289 70 K C -1.506 175.125 176.600 0.050 0.000 1.080 70 K CA 0.216 56.567 56.287 0.107 0.000 0.934 70 K CB -0.070 32.491 32.500 0.102 0.000 1.093 70 K HN 0.623 nan 8.250 nan 0.000 0.459 71 Y N 4.761 125.106 120.300 0.076 0.000 2.326 71 Y HA 0.245 4.795 4.550 0.000 0.000 0.337 71 Y C -1.724 174.219 175.900 0.073 0.000 1.023 71 Y CA -1.941 56.193 58.100 0.057 0.000 1.143 71 Y CB 1.044 39.526 38.460 0.036 0.000 1.183 71 Y HN 0.628 nan 8.280 nan 0.000 0.485 72 P HA 0.094 nan 4.420 nan 0.000 0.274 72 P C 0.284 177.664 177.300 0.132 0.000 1.260 72 P CA -0.213 62.963 63.100 0.126 0.000 0.793 72 P CB 0.848 32.601 31.700 0.088 0.000 1.048 73 E N 0.358 120.614 120.200 0.093 0.000 2.107 73 E HA -0.160 4.190 4.350 0.000 0.000 0.191 73 E C 1.207 177.842 176.600 0.058 0.000 0.982 73 E CA 1.021 57.465 56.400 0.072 0.000 0.809 73 E CB -0.337 29.394 29.700 0.051 0.000 0.756 73 E HN 0.491 nan 8.360 nan 0.000 0.459 74 N N 0.938 119.672 118.700 0.057 0.000 2.571 74 N HA -0.052 4.688 4.740 0.000 0.000 0.189 74 N C 0.225 175.759 175.510 0.040 0.000 1.154 74 N CA 0.505 53.583 53.050 0.045 0.000 0.907 74 N CB -0.048 38.467 38.487 0.048 0.000 0.977 74 N HN 0.117 nan 8.380 nan 0.000 0.449 75 I N 0.686 121.287 120.570 0.052 0.000 2.436 75 I HA 0.229 4.399 4.170 0.000 0.000 0.289 75 I C -0.392 175.726 176.117 0.002 0.000 1.010 75 I CA -1.345 59.967 61.300 0.021 0.000 1.098 75 I CB 2.452 40.474 38.000 0.037 0.000 1.266 75 I HN -0.278 nan 8.210 nan 0.000 0.434 76 V N 4.702 124.568 119.914 -0.080 0.000 2.529 76 V HA -0.041 4.079 4.120 0.000 0.000 0.292 76 V C 0.339 176.264 176.094 -0.281 0.000 1.028 76 V CA 0.264 62.488 62.300 -0.126 0.000 1.074 76 V CB 0.581 32.346 31.823 -0.098 0.000 0.958 76 V HN 0.660 nan 8.190 nan 0.000 0.481 77 D N 3.634 123.826 120.400 -0.348 0.000 2.479 77 D HA 0.088 4.728 4.640 0.000 0.000 0.218 77 D C 0.615 176.637 176.300 -0.464 0.000 1.131 77 D CA -0.350 53.258 54.000 -0.654 0.000 0.916 77 D CB 0.489 40.982 40.800 -0.512 0.000 1.022 77 D HN 0.603 nan 8.370 nan 0.000 0.515 78 Y N 3.598 123.483 120.300 -0.692 0.000 2.207 78 Y HA -0.269 4.281 4.550 0.000 0.000 0.287 78 Y C 1.117 176.517 175.900 -0.833 0.000 1.156 78 Y CA 1.796 59.441 58.100 -0.759 0.000 1.182 78 Y CB -0.060 37.810 38.460 -0.984 0.000 0.979 78 Y HN 0.313 nan 8.280 nan 0.000 0.521 79 F N 0.052 119.791 119.950 -0.352 0.000 2.128 79 F HA -0.057 4.470 4.527 0.000 0.000 0.295 79 F C 2.252 177.941 175.800 -0.184 0.000 1.100 79 F CA 1.403 59.149 58.000 -0.423 0.000 1.260 79 F CB -0.696 38.051 39.000 -0.422 0.000 1.009 79 F HN -0.204 nan 8.300 nan 0.000 0.476 80 K N 0.167 120.564 120.400 -0.005 0.000 2.211 80 K HA -0.158 4.162 4.320 0.000 0.000 0.203 80 K C 1.957 178.595 176.600 0.062 0.000 1.050 80 K CA 1.134 57.460 56.287 0.064 0.000 0.945 80 K CB -0.293 32.187 32.500 -0.035 0.000 0.732 80 K HN 0.419 nan 8.250 nan 0.000 0.451 81 Q N 0.233 119.972 119.800 -0.101 0.000 2.172 81 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 81 Q C 2.183 178.087 176.000 -0.160 0.000 0.964 81 Q CA 1.571 57.294 55.803 -0.133 0.000 0.855 81 Q CB -0.019 28.580 28.738 -0.231 0.000 0.918 81 Q HN 0.335 nan 8.270 nan 0.000 0.444 82 S N -0.090 115.441 115.700 -0.281 0.000 2.440 82 S HA -0.114 4.356 4.470 0.000 0.000 0.238 82 S C 0.522 174.921 174.600 -0.335 0.000 1.010 82 S CA 0.415 58.391 58.200 -0.373 0.000 0.972 82 S CB -0.310 62.588 63.200 -0.503 0.000 0.774 82 S HN 0.115 nan 8.310 nan 0.000 0.501 83 F N 2.611 122.569 119.950 0.014 0.000 2.370 83 F HA 0.396 4.923 4.527 0.000 0.000 0.324 83 F C -0.796 175.022 175.800 0.029 0.000 1.116 83 F CA -2.174 55.866 58.000 0.067 0.000 1.123 83 F CB 0.530 39.608 39.000 0.129 0.000 1.238 83 F HN -0.096 nan 8.300 nan 0.000 0.536 84 P HA -0.111 nan 4.420 nan 0.000 0.226 84 P C 0.637 178.066 177.300 0.215 0.000 1.153 84 P CA 1.186 64.471 63.100 0.308 0.000 0.777 84 P CB 0.232 32.034 31.700 0.170 0.000 0.794 85 E N 0.369 120.591 120.200 0.036 0.000 2.085 85 E HA 0.074 4.424 4.350 0.000 0.000 0.194 85 E C 1.460 177.980 176.600 -0.134 0.000 0.994 85 E CA 1.457 57.836 56.400 -0.035 0.000 0.801 85 E CB -0.838 28.821 29.700 -0.068 0.000 0.743 85 E HN 0.396 nan 8.360 nan 0.000 0.453 86 G N -0.933 107.575 108.800 -0.487 0.000 2.587 86 G HA2 -0.071 3.889 3.960 0.000 0.000 0.212 86 G HA3 -0.071 3.889 3.960 0.000 0.000 0.212 86 G C -0.798 173.907 174.900 -0.326 0.000 1.327 86 G CA -0.381 44.210 45.100 -0.847 0.000 0.898 86 G HN 0.384 nan 8.290 nan 0.000 0.551 87 Y N -2.230 117.885 120.300 -0.308 0.000 2.764 87 Y HA 0.859 5.409 4.550 0.000 0.000 0.331 87 Y C -0.107 175.823 175.900 0.050 0.000 1.280 87 Y CA -0.375 57.679 58.100 -0.077 0.000 1.065 87 Y CB 0.863 39.334 38.460 0.018 0.000 1.319 87 Y HN 2.027 nan 8.280 nan 0.000 0.453 88 S N 0.699 116.443 115.700 0.072 0.000 2.588 88 S HA 0.831 5.301 4.470 0.000 0.000 0.275 88 S C -1.659 173.078 174.600 0.230 0.000 1.130 88 S CA -0.621 57.527 58.200 -0.085 0.000 0.855 88 S CB 2.154 65.303 63.200 -0.085 0.000 1.116 88 S HN 1.502 nan 8.310 nan 0.000 0.472 89 W N 0.247 121.552 121.300 0.009 0.000 3.083 89 W HA 0.794 5.454 4.660 0.000 0.000 0.333 89 W C -1.542 174.916 176.519 -0.101 0.000 1.217 89 W CA -0.786 56.562 57.345 0.005 0.000 1.170 89 W CB 0.814 30.318 29.460 0.074 0.000 1.437 89 W HN 0.763 nan 8.180 nan 0.000 0.557 90 E N 1.690 122.050 120.200 0.267 0.000 2.288 90 E HA 0.650 5.000 4.350 0.000 0.000 0.268 90 E C -1.192 175.512 176.600 0.173 0.000 0.885 90 E CA -1.108 55.363 56.400 0.120 0.000 0.767 90 E CB 3.525 33.220 29.700 -0.008 0.000 1.220 90 E HN 0.395 nan 8.360 nan 0.000 0.427 91 R N 0.942 121.508 120.500 0.110 0.000 2.604 91 R HA 0.386 4.726 4.340 0.000 0.000 0.270 91 R C -1.749 174.480 176.300 -0.119 0.000 1.052 91 R CA -0.505 55.577 56.100 -0.029 0.000 0.902 91 R CB 1.684 31.958 30.300 -0.044 0.000 1.233 91 R HN 0.676 nan 8.270 nan 0.000 0.455 92 S N 3.834 119.438 115.700 -0.161 0.000 2.478 92 S HA 0.543 5.013 4.470 0.000 0.000 0.312 92 S C -0.348 174.128 174.600 -0.208 0.000 1.094 92 S CA -0.923 57.179 58.200 -0.162 0.000 1.081 92 S CB 1.404 64.538 63.200 -0.109 0.000 1.007 92 S HN 0.562 nan 8.310 nan 0.000 0.475 93 M N 3.669 123.132 119.600 -0.229 0.000 2.023 93 M HA 0.337 4.818 4.480 0.000 0.000 0.325 93 M C -0.126 176.101 176.300 -0.121 0.000 0.963 93 M CA -0.136 55.010 55.300 -0.256 0.000 0.928 93 M CB 1.018 33.375 32.600 -0.404 0.000 1.429 93 M HN 0.814 nan 8.290 nan 0.000 0.404 94 N N 2.896 121.530 118.700 -0.111 0.000 2.469 94 N HA 0.238 4.978 4.740 0.000 0.000 0.239 94 N C -1.496 173.948 175.510 -0.110 0.000 1.053 94 N CA -0.359 52.652 53.050 -0.064 0.000 0.937 94 N CB 0.705 39.167 38.487 -0.042 0.000 1.163 94 N HN 0.449 nan 8.380 nan 0.000 0.509 95 Y N 1.371 121.668 120.300 -0.004 0.000 2.304 95 Y HA 0.021 4.571 4.550 0.000 0.000 0.327 95 Y C 1.814 177.689 175.900 -0.042 0.000 1.209 95 Y CA -0.333 57.735 58.100 -0.054 0.000 1.299 95 Y CB 0.918 39.395 38.460 0.027 0.000 1.249 95 Y HN 0.583 nan 8.280 nan 0.000 0.519 96 E N -0.073 120.171 120.200 0.073 0.000 2.267 96 E HA -0.236 4.114 4.350 0.000 0.000 0.197 96 E C 0.306 177.007 176.600 0.168 0.000 0.998 96 E CA 1.591 58.056 56.400 0.107 0.000 0.830 96 E CB -0.181 29.580 29.700 0.101 0.000 0.751 96 E HN 0.759 nan 8.360 nan 0.000 0.491 97 D N -0.584 119.977 120.400 0.269 0.000 2.342 97 D HA 0.128 4.768 4.640 0.000 0.000 0.221 97 D C 1.266 177.629 176.300 0.105 0.000 1.101 97 D CA 0.332 54.459 54.000 0.211 0.000 0.837 97 D CB 0.511 41.478 40.800 0.279 0.000 0.938 97 D HN 0.337 nan 8.370 nan 0.000 0.508 98 G N -0.599 108.239 108.800 0.063 0.000 2.213 98 G HA2 -0.173 3.787 3.960 0.000 0.000 0.236 98 G HA3 -0.173 3.787 3.960 0.000 0.000 0.236 98 G C 0.700 175.506 174.900 -0.158 0.000 0.991 98 G CA -0.129 44.955 45.100 -0.026 0.000 0.629 98 G HN 0.773 nan 8.290 nan 0.000 0.517 99 G N 0.461 109.085 108.800 -0.295 0.000 2.365 99 G HA2 0.496 4.457 3.960 0.000 0.000 0.249 99 G HA3 0.496 4.457 3.960 0.000 0.000 0.249 99 G C -0.092 174.495 174.900 -0.521 0.000 1.288 99 G CA 0.091 44.582 45.100 -1.015 0.000 0.887 99 G HN 0.510 nan 8.290 nan 0.000 0.524 100 I N 1.339 121.636 120.570 -0.455 0.000 2.466 100 I HA 0.289 4.459 4.170 0.000 0.000 0.289 100 I C -0.471 175.597 176.117 -0.082 0.000 1.026 100 I CA -0.776 60.441 61.300 -0.138 0.000 1.078 100 I CB 1.403 39.329 38.000 -0.124 0.000 1.249 100 I HN 0.282 nan 8.210 nan 0.000 0.429 101 C N 5.194 124.495 119.300 0.002 0.000 2.345 101 C HA 0.510 4.970 4.460 0.000 0.000 0.323 101 C C 0.229 175.036 174.990 -0.305 0.000 1.276 101 C CA -0.686 58.225 59.018 -0.179 0.000 1.543 101 C CB 0.834 28.516 27.740 -0.096 0.000 2.211 101 C HN 0.636 nan 8.230 nan 0.000 0.493 102 N N 1.708 120.178 118.700 -0.384 0.000 2.399 102 N HA 0.813 5.553 4.740 0.000 0.000 0.295 102 N C -0.568 174.721 175.510 -0.369 0.000 1.048 102 N CA 0.030 52.904 53.050 -0.294 0.000 0.886 102 N CB 1.893 40.257 38.487 -0.205 0.000 1.185 102 N HN 0.912 nan 8.380 nan 0.000 0.487 103 A N 0.465 123.151 122.820 -0.223 0.000 2.572 103 A HA 0.816 5.136 4.320 0.000 0.000 0.295 103 A C -0.626 176.842 177.584 -0.193 0.000 1.072 103 A CA -0.637 51.300 52.037 -0.165 0.000 0.691 103 A CB 1.177 20.177 19.000 -0.000 0.000 1.291 103 A HN 0.609 nan 8.150 nan 0.000 0.404 104 T N -1.088 113.245 114.554 -0.368 0.000 2.903 104 T HA 0.719 5.069 4.350 0.000 0.000 0.299 104 T C -0.920 173.275 174.700 -0.841 0.000 1.093 104 T CA -0.735 61.022 62.100 -0.572 0.000 1.002 104 T CB 1.710 70.381 68.868 -0.327 0.000 1.127 104 T HN 0.812 nan 8.240 nan 0.000 0.488 105 N N 0.671 118.688 118.700 -1.139 0.000 2.478 105 N HA 0.308 5.048 4.740 0.000 0.000 0.291 105 N C -2.218 172.881 175.510 -0.685 0.000 1.090 105 N CA -0.442 52.021 53.050 -0.978 0.000 0.911 105 N CB 1.820 39.446 38.487 -1.435 0.000 1.546 105 N HN 0.780 nan 8.380 nan 0.000 0.500 106 D N 4.081 124.262 120.400 -0.365 0.000 2.373 106 D HA 0.346 4.986 4.640 0.000 0.000 0.227 106 D C -0.625 175.593 176.300 -0.137 0.000 1.091 106 D CA -0.236 53.626 54.000 -0.230 0.000 0.840 106 D CB 0.781 41.505 40.800 -0.128 0.000 1.060 106 D HN 0.382 nan 8.370 nan 0.000 0.502 107 I N 3.968 124.429 120.570 -0.181 0.000 2.330 107 I HA 0.283 4.453 4.170 0.000 0.000 0.289 107 I C 0.598 176.828 176.117 0.188 0.000 1.001 107 I CA -0.534 60.785 61.300 0.032 0.000 1.193 107 I CB 1.432 39.365 38.000 -0.111 0.000 1.345 107 I HN 0.370 nan 8.210 nan 0.000 0.461 108 T N 3.724 118.465 114.554 0.313 0.000 2.927 108 T HA 0.754 5.104 4.350 0.000 0.000 0.286 108 T C -0.783 174.203 174.700 0.476 0.000 1.040 108 T CA -0.861 61.437 62.100 0.330 0.000 1.010 108 T CB 2.285 71.261 68.868 0.181 0.000 1.177 108 T HN 0.284 nan 8.240 nan 0.000 0.546 109 L N 1.263 122.721 121.223 0.392 0.000 2.381 109 L HA 0.711 5.051 4.340 0.000 0.000 0.274 109 L C -1.721 175.207 176.870 0.097 0.000 0.988 109 L CA -0.361 54.620 54.840 0.234 0.000 0.824 109 L CB 1.851 44.066 42.059 0.260 0.000 1.263 109 L HN 0.884 nan 8.230 nan 0.000 0.410 110 D N 4.056 124.464 120.400 0.013 0.000 2.420 110 D HA 0.615 5.255 4.640 0.000 0.000 0.255 110 D C 0.651 176.923 176.300 -0.047 0.000 1.185 110 D CA 0.922 54.922 54.000 0.000 0.000 0.904 110 D CB 1.041 41.849 40.800 0.012 0.000 1.102 110 D HN 0.925 nan 8.370 nan 0.000 0.534 111 G N 4.500 113.273 108.800 -0.044 0.000 2.595 111 G HA2 -0.305 3.655 3.960 0.000 0.000 0.297 111 G HA3 -0.305 3.655 3.960 0.000 0.000 0.297 111 G C 0.534 175.362 174.900 -0.119 0.000 1.181 111 G CA 0.526 45.590 45.100 -0.060 0.000 0.963 111 G HN 0.635 nan 8.290 nan 0.000 0.541 112 D N 0.138 120.458 120.400 -0.133 0.000 2.462 112 D HA 0.325 4.965 4.640 0.000 0.000 0.221 112 D C 0.360 176.501 176.300 -0.265 0.000 1.173 112 D CA 0.575 54.459 54.000 -0.194 0.000 0.831 112 D CB -0.218 40.520 40.800 -0.104 0.000 1.001 112 D HN 0.698 nan 8.370 nan 0.000 0.499 113 C N 1.425 120.577 119.300 -0.245 0.000 2.340 113 C HA 0.522 4.982 4.460 0.000 0.000 0.323 113 C C -0.613 174.258 174.990 -0.198 0.000 1.260 113 C CA -0.705 58.194 59.018 -0.198 0.000 1.464 113 C CB -0.797 26.892 27.740 -0.084 0.000 2.156 113 C HN 0.220 nan 8.230 nan 0.000 0.476 114 Y N 5.859 126.157 120.300 -0.004 0.000 2.359 114 Y HA 0.493 5.043 4.550 0.000 0.000 0.330 114 Y C 0.840 176.722 175.900 -0.031 0.000 1.143 114 Y CA -0.390 57.740 58.100 0.051 0.000 1.318 114 Y CB 0.511 39.082 38.460 0.185 0.000 1.234 114 Y HN 0.400 nan 8.280 nan 0.000 0.522 115 I N 4.406 125.132 120.570 0.261 0.000 2.378 115 I HA 0.193 4.363 4.170 0.000 0.000 0.291 115 I C -0.939 175.392 176.117 0.357 0.000 0.992 115 I CA -1.419 59.974 61.300 0.155 0.000 1.154 115 I CB 0.758 38.836 38.000 0.130 0.000 1.315 115 I HN 0.443 nan 8.210 nan 0.000 0.448 116 Y N 3.450 123.827 120.300 0.129 0.000 2.352 116 Y HA 0.433 4.983 4.550 0.000 0.000 0.339 116 Y C 0.537 176.460 175.900 0.038 0.000 0.992 116 Y CA -1.671 56.478 58.100 0.081 0.000 1.100 116 Y CB 1.276 39.810 38.460 0.124 0.000 1.192 116 Y HN 0.515 nan 8.280 nan 0.000 0.458 117 E N 4.243 124.522 120.200 0.132 0.000 2.149 117 E HA 0.501 4.851 4.350 0.000 0.000 0.255 117 E C -1.374 175.200 176.600 -0.042 0.000 0.888 117 E CA -0.201 56.224 56.400 0.041 0.000 0.742 117 E CB 0.558 30.258 29.700 -0.000 0.000 1.164 117 E HN 0.642 nan 8.360 nan 0.000 0.422 118 I N 3.293 123.858 120.570 -0.009 0.000 2.493 118 I HA 0.463 4.633 4.170 0.000 0.000 0.298 118 I C -0.172 175.899 176.117 -0.077 0.000 0.998 118 I CA -0.959 60.292 61.300 -0.082 0.000 1.137 118 I CB 1.728 39.722 38.000 -0.009 0.000 1.310 118 I HN 0.324 nan 8.210 nan 0.000 0.445 119 R N 5.241 125.670 120.500 -0.119 0.000 2.561 119 R HA 0.577 4.917 4.340 0.000 0.000 0.297 119 R C -2.043 174.242 176.300 -0.025 0.000 0.969 119 R CA -0.515 55.532 56.100 -0.087 0.000 0.879 119 R CB 1.257 31.487 30.300 -0.116 0.000 1.178 119 R HN 0.470 nan 8.270 nan 0.000 0.445 120 F N 3.313 123.164 119.950 -0.165 0.000 2.557 120 F HA 0.527 5.054 4.527 0.000 0.000 0.316 120 F C -1.461 174.292 175.800 -0.078 0.000 1.141 120 F CA -0.569 57.369 58.000 -0.104 0.000 0.922 120 F CB 2.040 41.012 39.000 -0.047 0.000 1.194 120 F HN 0.527 nan 8.300 nan 0.000 0.443 121 D N 4.520 124.681 120.400 -0.399 0.000 2.602 121 D HA 0.365 5.005 4.640 0.000 0.000 0.245 121 D C -0.688 175.440 176.300 -0.287 0.000 1.325 121 D CA -0.366 53.516 54.000 -0.197 0.000 0.952 121 D CB 2.076 42.796 40.800 -0.134 0.000 1.317 121 D HN 0.784 nan 8.370 nan 0.000 0.577 122 G N 0.516 109.280 108.800 -0.061 0.000 2.452 122 G HA2 0.657 4.617 3.960 0.000 0.000 0.324 122 G HA3 0.657 4.617 3.960 0.000 0.000 0.324 122 G C -0.156 174.818 174.900 0.124 0.000 1.214 122 G CA -0.588 44.559 45.100 0.077 0.000 0.947 122 G HN 0.323 nan 8.290 nan 0.000 0.478 123 V N -0.587 119.340 119.914 0.023 0.000 3.181 123 V HA 0.652 4.772 4.120 0.000 0.000 0.308 123 V C 0.400 176.401 176.094 -0.156 0.000 1.214 123 V CA -1.092 61.202 62.300 -0.010 0.000 1.053 123 V CB 1.309 33.109 31.823 -0.039 0.000 1.069 123 V HN 0.976 nan 8.190 nan 0.000 0.441 124 N N -0.663 117.995 118.700 -0.071 0.000 2.741 124 N HA -0.184 4.556 4.740 0.000 0.000 0.250 124 N C -1.000 174.424 175.510 -0.145 0.000 1.115 124 N CA 0.720 53.710 53.050 -0.101 0.000 0.724 124 N CB -1.112 37.298 38.487 -0.128 0.000 1.090 124 N HN 0.628 nan 8.380 nan 0.000 0.558 125 F N 1.200 121.159 119.950 0.014 0.000 2.445 125 F HA 0.290 4.817 4.527 0.000 0.000 0.359 125 F C -1.598 174.205 175.800 0.006 0.000 1.101 125 F CA -1.911 56.091 58.000 0.003 0.000 1.177 125 F CB 0.497 39.478 39.000 -0.032 0.000 1.110 125 F HN -0.154 nan 8.300 nan 0.000 0.522 126 P HA 0.040 nan 4.420 nan 0.000 0.265 126 P C 0.157 177.506 177.300 0.082 0.000 1.193 126 P CA 0.163 63.321 63.100 0.097 0.000 0.765 126 P CB 0.956 32.698 31.700 0.070 0.000 0.823 127 A N 4.028 126.883 122.820 0.057 0.000 1.940 127 A HA -0.221 4.099 4.320 0.000 0.000 0.219 127 A C 1.548 179.137 177.584 0.008 0.000 1.176 127 A CA 1.998 54.056 52.037 0.035 0.000 0.631 127 A CB -1.077 17.940 19.000 0.029 0.000 0.814 127 A HN 0.705 nan 8.150 nan 0.000 0.446 128 N N 0.079 118.782 118.700 0.005 0.000 2.322 128 N HA 0.192 4.932 4.740 0.000 0.000 0.194 128 N C 0.661 176.150 175.510 -0.035 0.000 1.126 128 N CA 0.581 53.623 53.050 -0.015 0.000 0.845 128 N CB -0.710 37.772 38.487 -0.008 0.000 0.976 128 N HN 0.284 nan 8.380 nan 0.000 0.475 129 G N 1.027 109.807 108.800 -0.033 0.000 2.562 129 G HA2 0.274 4.234 3.960 0.000 0.000 0.275 129 G HA3 0.274 4.234 3.960 0.000 0.000 0.275 129 G C -1.369 173.430 174.900 -0.168 0.000 1.196 129 G CA -1.210 43.838 45.100 -0.086 0.000 0.908 129 G HN 0.010 nan 8.290 nan 0.000 0.524 130 P HA -0.083 nan 4.420 nan 0.000 0.222 130 P C 1.779 178.899 177.300 -0.300 0.000 1.147 130 P CA 0.543 63.439 63.100 -0.341 0.000 0.790 130 P CB 0.233 31.613 31.700 -0.533 0.000 0.780 131 V N 0.059 119.785 119.914 -0.313 0.000 2.302 131 V HA -0.162 3.958 4.120 0.000 0.000 0.243 131 V C 2.632 178.592 176.094 -0.225 0.000 1.036 131 V CA 1.649 63.755 62.300 -0.324 0.000 1.020 131 V CB -1.040 30.412 31.823 -0.619 0.000 0.657 131 V HN 0.010 nan 8.190 nan 0.000 0.453 132 M N -0.469 119.039 119.600 -0.154 0.000 2.394 132 M HA -0.065 4.415 4.480 0.000 0.000 0.264 132 M C 1.908 178.159 176.300 -0.082 0.000 1.073 132 M CA 1.295 56.549 55.300 -0.077 0.000 1.111 132 M CB -1.070 31.519 32.600 -0.017 0.000 1.401 132 M HN 0.419 nan 8.290 nan 0.000 0.448 133 Q N 0.331 120.069 119.800 -0.102 0.000 2.319 133 Q HA 0.083 4.423 4.340 0.000 0.000 0.202 133 Q C -0.328 175.608 176.000 -0.108 0.000 0.896 133 Q CA -0.145 55.603 55.803 -0.092 0.000 0.942 133 Q CB 0.344 29.031 28.738 -0.084 0.000 1.083 133 Q HN 0.396 nan 8.270 nan 0.000 0.510 134 K N 0.809 121.125 120.400 -0.140 0.000 3.653 134 K HA -0.213 4.107 4.320 0.000 0.000 0.275 134 K C -0.133 176.391 176.600 -0.128 0.000 0.962 134 K CA 0.380 56.573 56.287 -0.157 0.000 0.773 134 K CB -0.880 31.527 32.500 -0.155 0.000 1.463 134 K HN 0.247 nan 8.250 nan 0.000 0.450 135 R N 0.377 120.792 120.500 -0.142 0.000 2.586 135 R HA 0.022 4.362 4.340 0.000 0.000 0.336 135 R C 0.363 176.588 176.300 -0.125 0.000 1.060 135 R CA 0.277 56.305 56.100 -0.120 0.000 1.079 135 R CB 0.730 30.956 30.300 -0.123 0.000 1.317 135 R HN 0.433 nan 8.270 nan 0.000 0.568 136 T N -3.074 111.397 114.554 -0.138 0.000 2.875 136 T HA 0.309 4.659 4.350 0.000 0.000 0.284 136 T C 1.159 175.802 174.700 -0.096 0.000 0.995 136 T CA -0.748 61.272 62.100 -0.133 0.000 1.060 136 T CB 2.195 70.957 68.868 -0.176 0.000 0.967 136 T HN -0.215 nan 8.240 nan 0.000 0.476 137 V N 1.950 121.819 119.914 -0.075 0.000 2.627 137 V HA 0.321 4.441 4.120 0.000 0.000 0.239 137 V C 0.658 176.755 176.094 0.005 0.000 1.077 137 V CA 1.040 63.327 62.300 -0.021 0.000 1.103 137 V CB -0.659 31.157 31.823 -0.012 0.000 0.802 137 V HN 1.142 nan 8.190 nan 0.000 0.482 138 K N -1.985 118.410 120.400 -0.009 0.000 2.711 138 K HA 0.251 4.571 4.320 0.000 0.000 0.294 138 K C -2.135 174.508 176.600 0.071 0.000 1.037 138 K CA -0.857 55.464 56.287 0.057 0.000 0.858 138 K CB 0.623 33.217 32.500 0.158 0.000 1.521 138 K HN 0.016 nan 8.250 nan 0.000 0.386 139 W N 1.774 123.189 121.300 0.192 0.000 2.315 139 W HA 0.256 4.916 4.660 0.000 0.000 0.316 139 W C 0.363 176.988 176.519 0.176 0.000 1.211 139 W CA -0.260 57.193 57.345 0.179 0.000 1.201 139 W CB 1.006 30.566 29.460 0.166 0.000 1.184 139 W HN 0.320 nan 8.180 nan 0.000 0.544 140 E N 3.011 123.461 120.200 0.418 0.000 2.374 140 E HA 0.199 4.549 4.350 0.000 0.000 0.260 140 E C -1.983 174.717 176.600 0.166 0.000 1.101 140 E CA -1.634 54.911 56.400 0.240 0.000 0.907 140 E CB -0.038 29.752 29.700 0.149 0.000 1.014 140 E HN 0.026 nan 8.360 nan 0.000 0.427 141 P HA 0.022 nan 4.420 nan 0.000 0.271 141 P C -0.591 176.704 177.300 -0.010 0.000 1.233 141 P CA 0.155 63.221 63.100 -0.057 0.000 0.789 141 P CB 0.671 32.188 31.700 -0.305 0.000 0.951 142 S N -0.925 114.788 115.700 0.021 0.000 2.705 142 S HA 0.727 5.197 4.470 0.000 0.000 0.280 142 S C -1.168 173.465 174.600 0.055 0.000 1.174 142 S CA -0.635 57.566 58.200 0.001 0.000 0.823 142 S CB 1.232 64.385 63.200 -0.078 0.000 1.162 142 S HN 0.237 nan 8.310 nan 0.000 0.487 143 T N 1.263 115.843 114.554 0.043 0.000 2.930 143 T HA 0.432 4.782 4.350 0.000 0.000 0.313 143 T C -0.997 173.760 174.700 0.096 0.000 1.019 143 T CA -0.430 61.721 62.100 0.086 0.000 1.004 143 T CB 1.096 70.001 68.868 0.061 0.000 0.987 143 T HN 0.695 nan 8.240 nan 0.000 0.456 144 E N 2.631 122.911 120.200 0.132 0.000 2.313 144 E HA 0.302 4.652 4.350 0.000 0.000 0.276 144 E C -0.713 175.914 176.600 0.045 0.000 1.031 144 E CA -0.729 55.723 56.400 0.087 0.000 0.857 144 E CB 0.550 30.340 29.700 0.150 0.000 1.040 144 E HN 0.163 nan 8.360 nan 0.000 0.408 145 K N 3.674 124.084 120.400 0.017 0.000 2.240 145 K HA 0.338 4.658 4.320 0.000 0.000 0.271 145 K C -1.129 175.303 176.600 -0.280 0.000 1.018 145 K CA -0.375 55.831 56.287 -0.134 0.000 0.874 145 K CB 0.929 33.457 32.500 0.046 0.000 1.098 145 K HN 0.327 nan 8.250 nan 0.000 0.458 146 L N 4.890 125.717 121.223 -0.659 0.000 2.322 146 L HA 0.562 4.902 4.340 0.000 0.000 0.281 146 L C -0.935 175.548 176.870 -0.646 0.000 1.014 146 L CA -0.774 53.700 54.840 -0.611 0.000 0.815 146 L CB 0.665 42.273 42.059 -0.752 0.000 1.247 146 L HN 0.561 nan 8.230 nan 0.000 0.421 147 Y N 0.673 120.692 120.300 -0.469 0.000 2.581 147 Y HA 0.786 5.336 4.550 0.000 0.000 0.337 147 Y C -0.926 174.888 175.900 -0.144 0.000 1.108 147 Y CA -1.663 56.274 58.100 -0.271 0.000 1.033 147 Y CB 0.660 39.055 38.460 -0.108 0.000 1.318 147 Y HN 0.178 nan 8.280 nan 0.000 0.459 148 V N 3.430 123.333 119.914 -0.018 0.000 2.732 148 V HA 0.608 4.728 4.120 0.000 0.000 0.297 148 V C -0.121 175.973 176.094 0.000 0.000 1.060 148 V CA -0.453 61.799 62.300 -0.081 0.000 1.038 148 V CB 1.304 33.111 31.823 -0.027 0.000 1.003 148 V HN 0.856 nan 8.190 nan 0.000 0.481 149 R N 2.293 122.758 120.500 -0.057 0.000 2.563 149 R HA 0.293 4.633 4.340 0.000 0.000 0.262 149 R C -1.265 175.022 176.300 -0.022 0.000 1.128 149 R CA -0.491 55.608 56.100 -0.002 0.000 0.969 149 R CB 1.150 31.461 30.300 0.018 0.000 1.251 149 R HN 0.766 nan 8.270 nan 0.000 0.442 150 D N 3.302 123.703 120.400 0.001 0.000 2.708 150 D HA -0.179 4.461 4.640 0.000 0.000 0.236 150 D C 0.762 177.061 176.300 -0.002 0.000 1.146 150 D CA 2.130 56.130 54.000 -0.001 0.000 0.662 150 D CB -1.101 39.697 40.800 -0.004 0.000 1.059 150 D HN 1.087 nan 8.370 nan 0.000 0.428 151 G N -2.165 106.635 108.800 -0.000 0.000 2.189 151 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 151 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 151 G C 0.512 175.423 174.900 0.018 0.000 0.975 151 G CA 1.368 46.475 45.100 0.010 0.000 0.644 151 G HN 1.330 nan 8.290 nan 0.000 0.537 152 V N -3.107 116.793 119.914 -0.024 0.000 3.158 152 V HA 0.925 5.045 4.120 0.000 0.000 0.315 152 V C 0.021 175.983 176.094 -0.220 0.000 1.148 152 V CA -1.501 60.766 62.300 -0.056 0.000 1.042 152 V CB 2.064 33.877 31.823 -0.017 0.000 1.101 152 V HN 0.736 nan 8.190 nan 0.000 0.448 153 L N 2.160 123.145 121.223 -0.397 0.000 2.282 153 L HA 0.665 5.005 4.340 0.000 0.000 0.288 153 L C -0.165 176.541 176.870 -0.274 0.000 1.033 153 L CA -0.130 54.424 54.840 -0.476 0.000 0.807 153 L CB 1.028 42.525 42.059 -0.938 0.000 1.209 153 L HN 0.731 nan 8.230 nan 0.000 0.423 154 K N 3.566 123.686 120.400 -0.466 0.000 2.156 154 K HA 0.800 5.120 4.320 0.000 0.000 0.254 154 K C -0.359 175.966 176.600 -0.459 0.000 0.950 154 K CA -0.611 55.328 56.287 -0.579 0.000 0.849 154 K CB 1.918 33.768 32.500 -1.083 0.000 1.100 154 K HN 0.789 nan 8.250 nan 0.000 0.434 155 G N 2.142 110.798 108.800 -0.241 0.000 2.744 155 G HA2 0.396 4.356 3.960 0.000 0.000 0.286 155 G HA3 0.396 4.356 3.960 0.000 0.000 0.286 155 G C -1.318 173.564 174.900 -0.030 0.000 1.497 155 G CA -0.469 44.607 45.100 -0.040 0.000 1.070 155 G HN 0.328 nan 8.290 nan 0.000 0.539 156 D N 0.475 120.906 120.400 0.053 0.000 2.350 156 D HA 0.637 5.277 4.640 0.000 0.000 0.245 156 D C -0.770 175.550 176.300 0.033 0.000 1.036 156 D CA -0.394 53.648 54.000 0.070 0.000 0.848 156 D CB 2.823 43.709 40.800 0.144 0.000 1.307 156 D HN 0.365 nan 8.370 nan 0.000 0.469 157 V N 1.823 121.728 119.914 -0.015 0.000 2.817 157 V HA 0.316 4.436 4.120 0.000 0.000 0.303 157 V C -1.382 174.592 176.094 -0.199 0.000 1.151 157 V CA -0.762 61.473 62.300 -0.108 0.000 0.929 157 V CB 1.917 33.628 31.823 -0.187 0.000 1.030 157 V HN 0.489 nan 8.190 nan 0.000 0.427 158 N N 7.343 125.954 118.700 -0.149 0.000 2.401 158 N HA 0.455 5.195 4.740 0.000 0.000 0.255 158 N C -0.412 174.964 175.510 -0.224 0.000 1.110 158 N CA -0.287 52.673 53.050 -0.150 0.000 0.949 158 N CB 0.593 39.033 38.487 -0.079 0.000 1.110 158 N HN 0.541 nan 8.380 nan 0.000 0.490 159 M N 1.748 121.167 119.600 -0.302 0.000 2.598 159 M HA 0.656 5.136 4.480 0.000 0.000 0.317 159 M C -0.447 175.892 176.300 0.066 0.000 1.201 159 M CA -0.856 54.289 55.300 -0.258 0.000 0.971 159 M CB 1.697 33.839 32.600 -0.762 0.000 1.657 159 M HN 0.447 nan 8.290 nan 0.000 0.470 160 A N 2.505 125.493 122.820 0.280 0.000 2.459 160 A HA 0.752 5.072 4.320 0.000 0.000 0.296 160 A C -1.507 176.309 177.584 0.386 0.000 1.039 160 A CA -0.632 51.578 52.037 0.288 0.000 0.698 160 A CB 1.322 20.391 19.000 0.116 0.000 1.261 160 A HN 0.811 nan 8.150 nan 0.000 0.405 161 L N 1.922 123.277 121.223 0.220 0.000 2.282 161 L HA 0.469 4.809 4.340 0.000 0.000 0.288 161 L C 0.821 177.763 176.870 0.119 0.000 1.033 161 L CA -0.474 54.368 54.840 0.004 0.000 0.807 161 L CB 1.877 43.825 42.059 -0.185 0.000 1.209 161 L HN 0.753 nan 8.230 nan 0.000 0.423 162 S N 3.982 119.703 115.700 0.035 0.000 2.548 162 S HA 0.487 4.957 4.470 0.000 0.000 0.277 162 S C -0.294 174.215 174.600 -0.152 0.000 1.315 162 S CA -0.513 57.568 58.200 -0.199 0.000 1.050 162 S CB 0.282 63.425 63.200 -0.094 0.000 0.918 162 S HN 0.380 nan 8.310 nan 0.000 0.497 163 L N 4.359 125.466 121.223 -0.193 0.000 2.344 163 L HA 0.439 4.779 4.340 0.000 0.000 0.272 163 L C 1.595 178.405 176.870 -0.101 0.000 1.035 163 L CA -0.674 54.094 54.840 -0.121 0.000 0.807 163 L CB 1.008 43.007 42.059 -0.100 0.000 1.237 163 L HN 0.756 nan 8.230 nan 0.000 0.442 164 E N 2.168 122.322 120.200 -0.078 0.000 2.070 164 E HA -0.192 4.158 4.350 0.000 0.000 0.197 164 E C 1.594 178.165 176.600 -0.048 0.000 1.004 164 E CA 1.579 57.947 56.400 -0.054 0.000 0.805 164 E CB -0.006 29.666 29.700 -0.047 0.000 0.744 164 E HN 0.933 nan 8.360 nan 0.000 0.451 165 G N 0.135 108.904 108.800 -0.051 0.000 3.124 165 G HA2 0.322 4.282 3.960 0.000 0.000 0.212 165 G HA3 0.322 4.282 3.960 0.000 0.000 0.212 165 G C 0.427 175.304 174.900 -0.038 0.000 1.181 165 G CA 0.318 45.395 45.100 -0.038 0.000 0.803 165 G HN 0.473 nan 8.290 nan 0.000 0.529 166 G N -1.836 106.930 108.800 -0.057 0.000 2.662 166 G HA2 0.497 4.457 3.960 0.000 0.000 0.686 166 G HA3 0.497 4.457 3.960 0.000 0.000 0.686 166 G C 0.430 175.284 174.900 -0.078 0.000 1.271 166 G CA -0.022 45.040 45.100 -0.063 0.000 0.816 166 G HN 2.178 nan 8.290 nan 0.000 0.608 167 G N -0.492 108.257 108.800 -0.085 0.000 2.760 167 G HA2 0.359 4.319 3.960 0.000 0.000 0.246 167 G HA3 0.359 4.319 3.960 0.000 0.000 0.246 167 G C -0.482 174.300 174.900 -0.196 0.000 1.359 167 G CA 0.737 45.819 45.100 -0.030 0.000 0.861 167 G HN 2.085 nan 8.290 nan 0.000 0.541 168 H N -1.745 117.375 119.070 0.082 0.000 2.797 168 H HA 0.645 5.201 4.556 0.000 0.000 0.372 168 H C -1.034 174.411 175.328 0.195 0.000 1.168 168 H CA -0.415 55.703 56.048 0.116 0.000 1.163 168 H CB 1.881 31.701 29.762 0.097 0.000 1.778 168 H HN 0.730 nan 8.280 nan 0.000 0.551 169 Y N 2.057 122.462 120.300 0.176 0.000 2.345 169 Y HA 0.405 4.955 4.550 0.000 0.000 0.331 169 Y C -0.830 175.201 175.900 0.218 0.000 0.959 169 Y CA -1.041 57.156 58.100 0.162 0.000 1.204 169 Y CB 0.531 39.057 38.460 0.109 0.000 1.135 169 Y HN 0.480 nan 8.280 nan 0.000 0.477 170 R N 4.125 124.645 120.500 0.034 0.000 2.459 170 R HA 0.565 4.905 4.340 0.000 0.000 0.281 170 R C -1.112 175.080 176.300 -0.180 0.000 1.050 170 R CA -0.353 55.725 56.100 -0.036 0.000 1.055 170 R CB 1.321 31.630 30.300 0.014 0.000 1.045 170 R HN 0.795 nan 8.270 nan 0.000 0.495 171 C N 1.956 121.177 119.300 -0.131 0.000 2.891 171 C HA 0.355 4.815 4.460 0.000 0.000 0.342 171 C C -1.611 173.298 174.990 -0.135 0.000 1.126 171 C CA -0.692 58.174 59.018 -0.253 0.000 1.322 171 C CB 1.565 29.002 27.740 -0.504 0.000 1.763 171 C HN 0.712 nan 8.230 nan 0.000 0.491 172 D N 4.220 124.579 120.400 -0.069 0.000 2.256 172 D HA 0.493 5.133 4.640 0.000 0.000 0.240 172 D C -0.663 175.745 176.300 0.179 0.000 1.062 172 D CA 0.027 54.028 54.000 0.002 0.000 0.832 172 D CB 0.999 41.791 40.800 -0.013 0.000 1.135 172 D HN 0.326 nan 8.370 nan 0.000 0.484 173 F N 1.399 121.243 119.950 -0.177 0.000 2.404 173 F HA 0.391 4.918 4.527 0.000 0.000 0.339 173 F C 0.883 176.597 175.800 -0.143 0.000 1.105 173 F CA -0.765 57.123 58.000 -0.187 0.000 1.087 173 F CB 1.141 39.996 39.000 -0.242 0.000 1.143 173 F HN -0.081 nan 8.300 nan 0.000 0.491 174 K N 2.269 122.671 120.400 0.004 0.000 2.656 174 K HA 0.407 4.727 4.320 0.000 0.000 0.241 174 K C -1.012 175.506 176.600 -0.136 0.000 0.967 174 K CA -0.416 55.843 56.287 -0.046 0.000 0.946 174 K CB 1.831 34.312 32.500 -0.032 0.000 1.164 174 K HN 0.556 nan 8.250 nan 0.000 0.459 175 T N 1.057 115.483 114.554 -0.214 0.000 2.895 175 T HA 0.393 4.743 4.350 0.000 0.000 0.283 175 T C -0.236 174.188 174.700 -0.461 0.000 1.014 175 T CA -0.489 61.377 62.100 -0.389 0.000 1.037 175 T CB 1.674 70.145 68.868 -0.662 0.000 1.006 175 T HN 0.251 nan 8.240 nan 0.000 0.468 176 T N 2.839 117.147 114.554 -0.410 0.000 2.840 176 T HA 0.473 4.823 4.350 0.000 0.000 0.287 176 T C -1.233 173.328 174.700 -0.232 0.000 0.991 176 T CA -0.500 61.424 62.100 -0.294 0.000 0.964 176 T CB 0.253 69.044 68.868 -0.129 0.000 0.954 176 T HN 0.400 nan 8.240 nan 0.000 0.438 177 Y N 2.098 122.437 120.300 0.065 0.000 2.330 177 Y HA 0.535 5.085 4.550 0.000 0.000 0.336 177 Y C 0.695 176.712 175.900 0.195 0.000 1.036 177 Y CA -0.985 57.260 58.100 0.241 0.000 1.125 177 Y CB 1.235 39.807 38.460 0.187 0.000 1.194 177 Y HN 0.333 nan 8.280 nan 0.000 0.469 178 K N 2.509 123.207 120.400 0.497 0.000 2.604 178 K HA 0.674 4.994 4.320 0.000 0.000 0.247 178 K C -0.821 175.980 176.600 0.335 0.000 0.956 178 K CA -0.708 55.789 56.287 0.350 0.000 0.896 178 K CB 1.731 34.343 32.500 0.188 0.000 1.131 178 K HN 0.753 nan 8.250 nan 0.000 0.440 179 A N 2.654 125.610 122.820 0.227 0.000 2.440 179 A HA 0.100 4.420 4.320 0.000 0.000 0.251 179 A C 0.712 178.274 177.584 -0.036 0.000 1.089 179 A CA -0.084 51.911 52.037 -0.071 0.000 0.779 179 A CB 0.308 18.989 19.000 -0.532 0.000 1.022 179 A HN 0.810 nan 8.150 nan 0.000 0.492 180 K N 0.650 121.017 120.400 -0.055 0.000 2.283 180 K HA -0.088 4.232 4.320 0.000 0.000 0.202 180 K C 0.766 177.329 176.600 -0.062 0.000 1.048 180 K CA 1.567 57.826 56.287 -0.046 0.000 0.948 180 K CB -0.088 32.381 32.500 -0.051 0.000 0.742 180 K HN 0.825 nan 8.250 nan 0.000 0.458 181 K N -0.907 119.432 120.400 -0.101 0.000 2.349 181 K HA 0.369 4.689 4.320 0.000 0.000 0.243 181 K C -0.643 175.888 176.600 -0.114 0.000 1.058 181 K CA -0.952 55.280 56.287 -0.091 0.000 0.871 181 K CB 1.449 33.895 32.500 -0.089 0.000 1.337 181 K HN -0.332 nan 8.250 nan 0.000 0.469 182 V N 2.230 122.090 119.914 -0.090 0.000 2.470 182 V HA 0.225 4.345 4.120 0.000 0.000 0.276 182 V C 0.087 176.104 176.094 -0.128 0.000 1.040 182 V CA -0.370 61.876 62.300 -0.090 0.000 1.008 182 V CB 0.414 32.204 31.823 -0.055 0.000 0.990 182 V HN 0.587 nan 8.190 nan 0.000 0.477 183 V N 2.494 122.304 119.914 -0.173 0.000 3.074 183 V HA 0.600 4.720 4.120 0.000 0.000 0.314 183 V C -0.332 175.679 176.094 -0.137 0.000 1.117 183 V CA -1.102 61.069 62.300 -0.215 0.000 1.014 183 V CB 1.814 33.381 31.823 -0.426 0.000 1.057 183 V HN 0.774 nan 8.190 nan 0.000 0.438 184 Q N 1.107 120.836 119.800 -0.118 0.000 2.337 184 Q HA 0.436 4.776 4.340 0.000 0.000 0.270 184 Q C -1.012 174.974 176.000 -0.023 0.000 1.002 184 Q CA -0.262 55.504 55.803 -0.062 0.000 0.888 184 Q CB 0.868 29.570 28.738 -0.061 0.000 1.222 184 Q HN 0.755 nan 8.270 nan 0.000 0.400 185 L N 7.149 128.380 121.223 0.014 0.000 2.305 185 L HA 0.458 4.798 4.340 0.000 0.000 0.281 185 L C -1.813 175.066 176.870 0.015 0.000 1.085 185 L CA -1.940 52.929 54.840 0.048 0.000 0.813 185 L CB 0.806 42.887 42.059 0.037 0.000 1.157 185 L HN 0.623 nan 8.230 nan 0.000 0.436 186 P HA 0.225 nan 4.420 nan 0.000 0.278 186 P C -1.158 176.178 177.300 0.061 0.000 1.258 186 P CA -0.602 62.501 63.100 0.005 0.000 0.811 186 P CB 1.324 33.014 31.700 -0.017 0.000 1.063 187 D N -0.384 120.063 120.400 0.080 0.000 2.423 187 D HA 0.117 4.757 4.640 0.000 0.000 0.255 187 D C -0.181 176.245 176.300 0.209 0.000 1.174 187 D CA -0.164 53.910 54.000 0.122 0.000 1.008 187 D CB 0.107 40.965 40.800 0.097 0.000 1.101 187 D HN 0.339 nan 8.370 nan 0.000 0.516 188 Y N 2.000 122.322 120.300 0.037 0.000 2.802 188 Y HA -0.044 4.506 4.550 0.000 0.000 0.333 188 Y C 0.731 176.537 175.900 -0.157 0.000 1.244 188 Y CA 0.850 58.908 58.100 -0.069 0.000 1.558 188 Y CB -0.110 38.284 38.460 -0.109 0.000 1.233 188 Y HN 0.327 nan 8.280 nan 0.000 0.547 189 H N 3.749 122.458 119.070 -0.603 0.000 2.947 189 H HA 0.513 5.069 4.556 0.000 0.000 0.290 189 H C -1.906 172.785 175.328 -1.062 0.000 1.430 189 H CA -1.305 54.336 56.048 -0.678 0.000 1.189 189 H CB 0.922 30.536 29.762 -0.247 0.000 1.875 189 H HN 0.475 nan 8.280 nan 0.000 0.568 190 F N -0.629 119.163 119.950 -0.263 0.000 2.593 190 F HA 0.576 5.103 4.527 0.000 0.000 0.320 190 F C -0.457 175.047 175.800 -0.492 0.000 1.060 190 F CA -1.093 56.636 58.000 -0.452 0.000 0.940 190 F CB 2.467 41.120 39.000 -0.577 0.000 1.268 190 F HN 0.263 nan 8.300 nan 0.000 0.475 191 V N 1.571 121.380 119.914 -0.175 0.000 2.488 191 V HA 0.284 4.404 4.120 0.000 0.000 0.293 191 V C -1.094 174.856 176.094 -0.241 0.000 1.027 191 V CA -0.815 61.329 62.300 -0.261 0.000 0.862 191 V CB 1.476 33.131 31.823 -0.279 0.000 1.008 191 V HN 0.605 nan 8.190 nan 0.000 0.428 192 D N 3.502 123.812 120.400 -0.151 0.000 2.350 192 D HA 0.406 5.046 4.640 0.000 0.000 0.249 192 D C -0.138 175.987 176.300 -0.292 0.000 1.119 192 D CA 0.291 54.243 54.000 -0.080 0.000 0.886 192 D CB 0.574 41.385 40.800 0.017 0.000 1.195 192 D HN 0.508 nan 8.370 nan 0.000 0.437 193 H N 0.949 120.013 119.070 -0.010 0.000 2.865 193 H HA 0.374 4.930 4.556 0.000 0.000 0.372 193 H C -0.790 174.610 175.328 0.120 0.000 1.173 193 H CA -0.466 55.593 56.048 0.019 0.000 1.147 193 H CB 2.061 31.813 29.762 -0.016 0.000 1.805 193 H HN 0.380 nan 8.280 nan 0.000 0.553 194 H N 1.484 120.672 119.070 0.197 0.000 3.221 194 H HA 0.259 4.815 4.556 0.000 0.000 0.324 194 H C -1.468 173.986 175.328 0.210 0.000 1.212 194 H CA -0.361 55.799 56.048 0.187 0.000 1.624 194 H CB 0.086 29.961 29.762 0.188 0.000 1.899 194 H HN 0.583 nan 8.280 nan 0.000 0.538 195 I N 3.215 123.985 120.570 0.334 0.000 2.392 195 I HA 0.403 4.573 4.170 0.000 0.000 0.295 195 I C -0.761 175.488 176.117 0.220 0.000 0.985 195 I CA -0.216 61.225 61.300 0.235 0.000 1.221 195 I CB 0.741 38.876 38.000 0.225 0.000 1.366 195 I HN 0.582 nan 8.210 nan 0.000 0.467 196 E N 7.017 127.314 120.200 0.161 0.000 2.321 196 E HA 0.396 4.746 4.350 0.000 0.000 0.278 196 E C -1.261 175.442 176.600 0.172 0.000 0.902 196 E CA -0.675 55.807 56.400 0.137 0.000 0.758 196 E CB 2.667 32.352 29.700 -0.025 0.000 1.213 196 E HN 0.501 nan 8.360 nan 0.000 0.426 197 I N 3.732 124.413 120.570 0.186 0.000 2.322 197 I HA 0.071 4.241 4.170 0.000 0.000 0.292 197 I C 1.180 177.364 176.117 0.112 0.000 1.060 197 I CA -0.262 61.146 61.300 0.180 0.000 1.309 197 I CB 0.529 38.653 38.000 0.206 0.000 1.415 197 I HN 0.331 nan 8.210 nan 0.000 0.492 198 K N 3.667 124.104 120.400 0.062 0.000 2.167 198 K HA 0.061 4.381 4.320 0.000 0.000 0.203 198 K C 0.555 177.136 176.600 -0.031 0.000 1.052 198 K CA 0.580 56.840 56.287 -0.045 0.000 0.956 198 K CB 0.053 32.431 32.500 -0.204 0.000 0.735 198 K HN 0.744 nan 8.250 nan 0.000 0.451 199 S N -0.198 115.501 115.700 -0.001 0.000 2.565 199 S HA 0.570 5.040 4.470 0.000 0.000 0.269 199 S C -1.171 173.394 174.600 -0.060 0.000 1.153 199 S CA -1.000 57.150 58.200 -0.084 0.000 0.835 199 S CB 1.631 64.769 63.200 -0.104 0.000 1.122 199 S HN 0.463 nan 8.310 nan 0.000 0.462 200 H N -1.414 117.524 119.070 -0.219 0.000 3.060 200 H HA 0.655 5.211 4.556 0.000 0.000 0.330 200 H C -1.548 173.567 175.328 -0.355 0.000 1.305 200 H CA -0.756 55.089 56.048 -0.339 0.000 1.209 200 H CB 0.040 29.460 29.762 -0.570 0.000 1.913 200 H HN 0.639 nan 8.280 nan 0.000 0.534 201 D N 0.541 120.797 120.400 -0.240 0.000 2.433 201 D HA 0.133 4.773 4.640 0.000 0.000 0.255 201 D C 1.233 177.424 176.300 -0.182 0.000 1.226 201 D CA -0.817 53.054 54.000 -0.216 0.000 1.015 201 D CB 1.040 41.761 40.800 -0.131 0.000 1.091 201 D HN 0.702 nan 8.370 nan 0.000 0.527 202 K N -0.587 119.734 120.400 -0.133 0.000 2.034 202 K HA -0.226 4.094 4.320 0.000 0.000 0.214 202 K C 0.821 177.404 176.600 -0.029 0.000 1.051 202 K CA 2.123 58.364 56.287 -0.077 0.000 0.931 202 K CB -0.223 32.247 32.500 -0.050 0.000 0.715 202 K HN 0.628 nan 8.250 nan 0.000 0.446 203 D N -1.659 118.738 120.400 -0.004 0.000 2.342 203 D HA -0.074 4.566 4.640 0.000 0.000 0.221 203 D C -0.488 175.918 176.300 0.175 0.000 1.101 203 D CA -0.263 53.786 54.000 0.082 0.000 0.837 203 D CB -0.322 40.495 40.800 0.029 0.000 0.938 203 D HN 0.378 nan 8.370 nan 0.000 0.508 204 Y N -0.395 119.859 120.300 -0.077 0.000 4.409 204 Y HA -0.307 4.243 4.550 0.000 0.000 0.228 204 Y C 1.721 177.534 175.900 -0.145 0.000 1.108 204 Y CA 0.565 58.551 58.100 -0.190 0.000 1.955 204 Y CB -2.649 35.625 38.460 -0.310 0.000 1.615 204 Y HN 0.024 nan 8.280 nan 0.000 0.665 205 S N -0.411 115.301 115.700 0.020 0.000 2.423 205 S HA -0.060 4.410 4.470 0.000 0.000 0.231 205 S C 0.724 175.327 174.600 0.004 0.000 1.014 205 S CA 1.056 59.274 58.200 0.030 0.000 0.965 205 S CB -0.027 63.180 63.200 0.013 0.000 0.785 205 S HN 0.468 nan 8.310 nan 0.000 0.495 206 N N 0.875 119.544 118.700 -0.051 0.000 2.399 206 N HA 0.457 5.197 4.740 0.000 0.000 0.284 206 N C -1.589 173.851 175.510 -0.117 0.000 1.025 206 N CA -0.117 52.892 53.050 -0.067 0.000 0.885 206 N CB 2.455 40.907 38.487 -0.059 0.000 1.339 206 N HN -0.098 nan 8.380 nan 0.000 0.487 207 V N 2.160 121.997 119.914 -0.128 0.000 2.638 207 V HA 0.350 4.470 4.120 0.000 0.000 0.306 207 V C -0.172 175.890 176.094 -0.053 0.000 1.052 207 V CA -0.967 61.248 62.300 -0.141 0.000 0.885 207 V CB 2.413 34.019 31.823 -0.361 0.000 0.999 207 V HN 0.629 nan 8.190 nan 0.000 0.424 208 N N 4.042 122.745 118.700 0.004 0.000 2.469 208 N HA 0.447 5.187 4.740 0.000 0.000 0.253 208 N C -1.504 174.094 175.510 0.148 0.000 0.970 208 N CA -0.419 52.669 53.050 0.062 0.000 0.940 208 N CB 1.672 40.204 38.487 0.075 0.000 1.128 208 N HN 0.545 nan 8.380 nan 0.000 0.503 209 L N 3.773 125.086 121.223 0.149 0.000 2.325 209 L HA 0.496 4.836 4.340 0.000 0.000 0.278 209 L C -1.174 175.819 176.870 0.205 0.000 1.023 209 L CA -0.365 54.601 54.840 0.210 0.000 0.811 209 L CB 1.282 43.458 42.059 0.194 0.000 1.249 209 L HN 0.591 nan 8.230 nan 0.000 0.431 210 H N 2.324 121.434 119.070 0.066 0.000 2.768 210 H HA 0.679 5.235 4.556 0.000 0.000 0.371 210 H C -1.258 174.109 175.328 0.065 0.000 1.151 210 H CA -0.664 55.407 56.048 0.039 0.000 1.165 210 H CB 1.839 31.606 29.762 0.007 0.000 1.722 210 H HN 0.597 nan 8.280 nan 0.000 0.543 211 E N 1.368 121.662 120.200 0.157 0.000 2.321 211 E HA 0.229 4.579 4.350 0.000 0.000 0.278 211 E C -1.673 175.062 176.600 0.225 0.000 0.902 211 E CA -0.817 55.692 56.400 0.181 0.000 0.758 211 E CB 2.017 31.820 29.700 0.172 0.000 1.213 211 E HN 0.631 nan 8.360 nan 0.000 0.426 212 H N 1.769 120.921 119.070 0.136 0.000 2.609 212 H HA 0.744 5.300 4.556 0.000 0.000 0.344 212 H C -1.835 173.562 175.328 0.115 0.000 1.040 212 H CA -0.205 55.917 56.048 0.124 0.000 1.216 212 H CB 1.575 31.414 29.762 0.128 0.000 1.529 212 H HN 0.529 nan 8.280 nan 0.000 0.519 213 A N 4.391 127.063 122.820 -0.247 0.000 2.449 213 A HA 0.640 4.960 4.320 0.000 0.000 0.302 213 A C -1.180 176.186 177.584 -0.363 0.000 1.048 213 A CA -0.754 51.074 52.037 -0.347 0.000 0.708 213 A CB 1.441 20.287 19.000 -0.258 0.000 1.274 213 A HN 0.771 nan 8.150 nan 0.000 0.410 214 E N 0.731 120.725 120.200 -0.344 0.000 2.278 214 E HA 0.544 4.894 4.350 0.000 0.000 0.272 214 E C -0.590 175.910 176.600 -0.167 0.000 0.890 214 E CA -0.717 55.558 56.400 -0.209 0.000 0.770 214 E CB 2.276 31.893 29.700 -0.139 0.000 1.212 214 E HN 0.908 nan 8.360 nan 0.000 0.415 215 A N 2.933 125.568 122.820 -0.308 0.000 2.316 215 A HA 0.652 4.972 4.320 0.000 0.000 0.284 215 A C -0.686 176.845 177.584 -0.089 0.000 1.115 215 A CA -0.123 51.665 52.037 -0.414 0.000 0.812 215 A CB 0.090 18.369 19.000 -1.203 0.000 1.064 215 A HN 0.790 nan 8.150 nan 0.000 0.489 216 H N -1.263 117.800 119.070 -0.012 0.000 2.981 216 H HA 0.792 5.348 4.556 0.000 0.000 0.327 216 H C -0.537 174.959 175.328 0.279 0.000 1.342 216 H CA -0.268 55.835 56.048 0.091 0.000 1.123 216 H CB 1.063 30.862 29.762 0.062 0.000 1.851 216 H HN 0.805 nan 8.280 nan 0.000 0.531 217 S N 0.000 115.921 115.700 0.368 0.000 2.498 217 S HA 0.000 4.470 4.470 0.000 0.000 0.327 217 S CA 0.000 58.437 58.200 0.395 0.000 1.107 217 S CB 0.000 63.335 63.200 0.225 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517