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 3flp_1_I DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 V N 3.570 123.489 119.914 0.008 0.000 2.455 2 V HA 0.337 4.457 4.120 0.000 0.000 0.273 2 V C -0.314 175.782 176.094 0.003 0.000 1.045 2 V CA -0.266 62.036 62.300 0.003 0.000 0.976 2 V CB 1.076 32.901 31.823 0.003 0.000 0.993 2 V HN 0.583 nan 8.190 nan 0.000 0.475 3 D N 3.088 123.490 120.400 0.004 0.000 2.302 3 D HA 0.156 4.796 4.640 0.000 0.000 0.248 3 D C 1.061 177.378 176.300 0.029 0.000 1.094 3 D CA -0.271 53.738 54.000 0.015 0.000 0.897 3 D CB 1.698 42.508 40.800 0.017 0.000 1.200 3 D HN 0.519 nan 8.370 nan 0.000 0.429 4 I N 3.343 123.932 120.570 0.031 0.000 2.567 4 I HA -0.219 3.951 4.170 0.000 0.000 0.257 4 I C 2.117 178.307 176.117 0.121 0.000 1.184 4 I CA 0.877 62.198 61.300 0.034 0.000 1.451 4 I CB 0.134 38.133 38.000 -0.003 0.000 1.089 4 I HN 0.341 nan 8.210 nan 0.000 0.441 5 R N 0.187 120.779 120.500 0.154 0.000 2.280 5 R HA -0.091 4.249 4.340 0.000 0.000 0.207 5 R C 0.891 177.335 176.300 0.241 0.000 1.043 5 R CA 0.854 57.114 56.100 0.268 0.000 1.006 5 R CB -0.068 30.322 30.300 0.151 0.000 0.885 5 R HN 0.369 nan 8.270 nan 0.000 0.467 6 D N -0.082 120.398 120.400 0.132 0.000 2.340 6 D HA 0.037 4.677 4.640 0.000 0.000 0.217 6 D C -0.081 176.284 176.300 0.107 0.000 1.081 6 D CA 0.182 54.205 54.000 0.039 0.000 0.842 6 D CB 0.522 41.283 40.800 -0.065 0.000 0.934 6 D HN -0.092 nan 8.370 nan 0.000 0.511 7 V N 1.998 122.065 119.914 0.256 0.000 2.740 7 V HA 0.025 4.145 4.120 0.000 0.000 0.303 7 V C 0.605 176.990 176.094 0.485 0.000 1.054 7 V CA 0.277 62.743 62.300 0.275 0.000 1.106 7 V CB 0.993 32.918 31.823 0.171 0.000 0.957 7 V HN 0.142 nan 8.190 nan 0.000 0.486 8 K N 4.570 125.188 120.400 0.363 0.000 2.443 8 K HA 0.724 5.044 4.320 0.000 0.000 0.251 8 K C -1.667 175.146 176.600 0.354 0.000 0.972 8 K CA -0.968 55.569 56.287 0.416 0.000 0.833 8 K CB 2.304 35.037 32.500 0.389 0.000 1.317 8 K HN 0.329 nan 8.250 nan 0.000 0.441 9 I N 1.713 122.476 120.570 0.322 0.000 2.465 9 I HA 0.232 4.402 4.170 0.000 0.000 0.291 9 I C -0.670 175.410 176.117 -0.061 0.000 1.014 9 I CA -0.663 60.682 61.300 0.075 0.000 1.093 9 I CB 1.700 39.688 38.000 -0.020 0.000 1.267 9 I HN 0.667 nan 8.210 nan 0.000 0.431 10 S N 5.999 121.615 115.700 -0.140 0.000 2.442 10 S HA 0.582 5.052 4.470 0.000 0.000 0.297 10 S C -0.573 173.875 174.600 -0.254 0.000 1.131 10 S CA -0.337 57.823 58.200 -0.067 0.000 1.092 10 S CB 0.534 63.782 63.200 0.080 0.000 0.998 10 S HN 0.263 nan 8.310 nan 0.000 0.478 11 F N 3.936 123.934 119.950 0.081 0.000 2.291 11 F HA 0.348 4.875 4.527 0.000 0.000 0.368 11 F C -1.699 174.167 175.800 0.109 0.000 1.085 11 F CA -2.095 55.964 58.000 0.098 0.000 1.165 11 F CB 0.687 39.763 39.000 0.127 0.000 1.429 11 F HN 0.414 nan 8.300 nan 0.000 0.503 12 P HA -0.079 nan 4.420 nan 0.000 0.217 12 P C 0.377 177.800 177.300 0.204 0.000 1.162 12 P CA 1.566 64.794 63.100 0.213 0.000 0.901 12 P CB 0.257 32.027 31.700 0.117 0.000 0.793 13 G N -3.779 105.126 108.800 0.175 0.000 2.368 13 G HA2 0.308 4.268 3.960 0.000 0.000 0.301 13 G HA3 0.308 4.268 3.960 0.000 0.000 0.301 13 G C -1.452 173.505 174.900 0.095 0.000 1.640 13 G CA -0.690 44.491 45.100 0.135 0.000 0.941 13 G HN -0.146 nan 8.290 nan 0.000 0.695 14 T N 0.528 115.128 114.554 0.076 0.000 2.824 14 T HA 0.728 5.078 4.350 0.000 0.000 0.280 14 T C -0.210 174.447 174.700 -0.072 0.000 0.995 14 T CA -0.333 61.776 62.100 0.016 0.000 1.009 14 T CB 1.765 70.699 68.868 0.111 0.000 0.955 14 T HN 0.732 nan 8.240 nan 0.000 0.452 15 Q N 2.886 122.563 119.800 -0.204 0.000 2.487 15 Q HA 0.159 4.499 4.340 0.000 0.000 0.234 15 Q C -0.982 174.808 176.000 -0.351 0.000 0.828 15 Q CA -0.627 55.055 55.803 -0.202 0.000 0.907 15 Q CB 0.921 29.596 28.738 -0.106 0.000 1.462 15 Q HN 0.630 nan 8.270 nan 0.000 0.442 16 N N 4.602 123.057 118.700 -0.408 0.000 2.225 16 N HA -0.057 4.684 4.740 0.000 0.000 0.257 16 N C -1.601 173.792 175.510 -0.195 0.000 1.252 16 N CA 0.136 52.950 53.050 -0.394 0.000 0.833 16 N CB 0.915 39.371 38.487 -0.052 0.000 1.068 16 N HN 0.559 nan 8.380 nan 0.000 0.468 17 P HA 0.080 nan 4.420 nan 0.000 0.257 17 P C -0.302 176.876 177.300 -0.202 0.000 1.325 17 P CA 0.292 63.334 63.100 -0.098 0.000 0.850 17 P CB 0.172 31.900 31.700 0.048 0.000 1.324 18 K N 0.994 121.178 120.400 -0.360 0.000 2.262 18 K HA 0.317 4.637 4.320 0.000 0.000 0.282 18 K C -1.223 175.143 176.600 -0.389 0.000 1.066 18 K CA -0.530 55.630 56.287 -0.211 0.000 0.901 18 K CB 0.167 32.609 32.500 -0.097 0.000 1.089 18 K HN -0.179 nan 8.250 nan 0.000 0.476 19 F N 6.719 126.791 119.950 0.203 0.000 2.564 19 F HA 0.271 4.798 4.527 0.000 0.000 0.361 19 F C -2.037 173.932 175.800 0.283 0.000 1.161 19 F CA -2.361 55.764 58.000 0.208 0.000 1.198 19 F CB 1.243 40.399 39.000 0.259 0.000 1.424 19 F HN 0.417 nan 8.300 nan 0.000 0.517 20 P HA 0.036 nan 4.420 nan 0.000 0.264 20 P C -0.594 176.999 177.300 0.488 0.000 1.193 20 P CA 0.864 64.176 63.100 0.353 0.000 0.763 20 P CB 0.742 32.606 31.700 0.275 0.000 0.810 21 H N 1.735 120.964 119.070 0.265 0.000 2.917 21 H HA 0.501 5.057 4.556 0.000 0.000 0.299 21 H C -1.822 173.645 175.328 0.231 0.000 1.418 21 H CA -0.977 55.232 56.048 0.269 0.000 1.138 21 H CB 0.349 30.090 29.762 -0.035 0.000 1.830 21 H HN 0.200 nan 8.280 nan 0.000 0.514 22 L N 1.007 122.339 121.223 0.182 0.000 2.354 22 L HA 0.630 4.970 4.340 0.000 0.000 0.269 22 L C -0.013 176.938 176.870 0.136 0.000 1.005 22 L CA -0.888 53.961 54.840 0.014 0.000 0.819 22 L CB 2.519 44.483 42.059 -0.158 0.000 1.311 22 L HN 0.529 nan 8.230 nan 0.000 0.423 23 R N 1.927 122.487 120.500 0.100 0.000 2.502 23 R HA 0.419 4.759 4.340 0.000 0.000 0.298 23 R C -1.532 174.831 176.300 0.106 0.000 1.018 23 R CA -0.603 55.612 56.100 0.193 0.000 0.899 23 R CB 1.388 31.850 30.300 0.271 0.000 1.181 23 R HN 0.355 nan 8.270 nan 0.000 0.444 24 F N 4.312 124.351 119.950 0.149 0.000 2.538 24 F HA 0.042 4.569 4.527 0.000 0.000 0.371 24 F C 1.979 177.846 175.800 0.113 0.000 1.087 24 F CA -0.029 58.069 58.000 0.163 0.000 1.250 24 F CB 0.741 39.812 39.000 0.118 0.000 1.110 24 F HN 0.406 nan 8.300 nan 0.000 0.570 25 M N 0.789 120.509 119.600 0.200 0.000 2.213 25 M HA -0.142 4.338 4.480 0.000 0.000 0.263 25 M C 0.723 177.099 176.300 0.127 0.000 1.062 25 M CA 1.334 56.707 55.300 0.122 0.000 1.105 25 M CB -0.744 31.891 32.600 0.058 0.000 1.385 25 M HN 0.587 nan 8.290 nan 0.000 0.417 26 Q N 1.529 121.428 119.800 0.165 0.000 2.271 26 Q HA 0.217 4.557 4.340 0.000 0.000 0.258 26 Q C -0.467 175.600 176.000 0.112 0.000 0.936 26 Q CA -0.375 55.497 55.803 0.116 0.000 0.909 26 Q CB 1.538 30.336 28.738 0.099 0.000 1.253 26 Q HN 0.369 nan 8.270 nan 0.000 0.440 27 T N 0.894 115.494 114.554 0.076 0.000 2.868 27 T HA 0.359 4.709 4.350 0.000 0.000 0.292 27 T C 0.512 175.236 174.700 0.041 0.000 1.028 27 T CA -0.688 61.447 62.100 0.059 0.000 1.059 27 T CB 0.495 69.391 68.868 0.046 0.000 0.991 27 T HN 0.508 nan 8.240 nan 0.000 0.531 28 L N 2.573 123.813 121.223 0.029 0.000 2.453 28 L HA 0.417 4.757 4.340 0.000 0.000 0.261 28 L C -1.554 175.327 176.870 0.019 0.000 1.179 28 L CA -2.194 52.656 54.840 0.016 0.000 0.813 28 L CB 0.299 42.366 42.059 0.013 0.000 1.110 28 L HN 0.578 nan 8.230 nan 0.000 0.466 29 P HA 0.219 nan 4.420 nan 0.000 0.284 29 P C -1.135 176.175 177.300 0.017 0.000 1.292 29 P CA -0.601 62.508 63.100 0.015 0.000 0.800 29 P CB 0.874 32.581 31.700 0.012 0.000 1.188 30 A N 0.196 123.026 122.820 0.016 0.000 2.462 30 A HA 0.480 4.800 4.320 0.000 0.000 0.243 30 A C 0.311 177.907 177.584 0.021 0.000 1.076 30 A CA -0.048 51.999 52.037 0.017 0.000 0.773 30 A CB -0.546 18.459 19.000 0.009 0.000 1.010 30 A HN 0.438 nan 8.150 nan 0.000 0.493 31 V N 0.438 120.374 119.914 0.037 0.000 2.925 31 V HA 0.764 4.884 4.120 0.000 0.000 0.311 31 V C 0.272 176.418 176.094 0.085 0.000 1.104 31 V CA -0.650 61.682 62.300 0.053 0.000 0.954 31 V CB 1.811 33.673 31.823 0.065 0.000 1.022 31 V HN 1.054 nan 8.190 nan 0.000 0.427 32 R N 1.074 121.589 120.500 0.025 0.000 2.437 32 R HA 0.538 4.878 4.340 0.000 0.000 0.257 32 R C 0.091 176.228 176.300 -0.272 0.000 0.927 32 R CA -0.386 55.690 56.100 -0.041 0.000 1.078 32 R CB 0.561 30.817 30.300 -0.073 0.000 1.161 32 R HN 0.818 nan 8.270 nan 0.000 0.529 33 Q N 0.647 120.361 119.800 -0.143 0.000 2.418 33 Q HA 0.546 4.886 4.340 0.000 0.000 0.282 33 Q C -2.053 173.984 176.000 0.063 0.000 1.044 33 Q CA -1.104 54.561 55.803 -0.230 0.000 0.813 33 Q CB 2.844 31.463 28.738 -0.198 0.000 1.428 33 Q HN 0.037 nan 8.270 nan 0.000 0.402 34 L N 0.338 121.667 121.223 0.177 0.000 2.565 34 L HA 0.535 4.875 4.340 0.000 0.000 0.261 34 L C -1.628 175.323 176.870 0.136 0.000 0.932 34 L CA 0.167 55.061 54.840 0.090 0.000 0.878 34 L CB 2.808 44.761 42.059 -0.178 0.000 1.333 34 L HN 0.668 nan 8.230 nan 0.000 0.409 35 T N 3.520 118.136 114.554 0.103 0.000 2.840 35 T HA 0.665 5.015 4.350 0.000 0.000 0.287 35 T C -1.096 173.682 174.700 0.131 0.000 0.991 35 T CA -0.385 61.818 62.100 0.171 0.000 0.964 35 T CB 1.484 70.457 68.868 0.176 0.000 0.954 35 T HN 0.266 nan 8.240 nan 0.000 0.438 36 V N 3.267 123.217 119.914 0.060 0.000 2.378 36 V HA 0.455 4.575 4.120 0.000 0.000 0.288 36 V C -0.151 175.968 176.094 0.042 0.000 1.016 36 V CA -0.722 61.520 62.300 -0.096 0.000 0.840 36 V CB 1.073 32.650 31.823 -0.409 0.000 0.994 36 V HN 1.010 nan 8.190 nan 0.000 0.431 37 c N 5.424 124.062 118.600 0.063 0.000 2.561 37 c HA 0.962 5.532 4.570 0.000 0.000 0.319 37 c C -0.291 173.733 174.090 -0.110 0.000 1.198 37 c CA -0.478 55.881 56.329 0.051 0.000 1.665 37 c CB 1.568 44.260 42.510 0.303 0.000 2.258 37 c HN 0.970 nan 8.230 nan 0.000 0.493 38 Q N 1.675 121.285 119.800 -0.316 0.000 2.776 38 Q HA 0.398 4.738 4.340 0.000 0.000 0.289 38 Q C -2.030 173.745 176.000 -0.376 0.000 0.912 38 Q CA -0.749 54.864 55.803 -0.316 0.000 0.789 38 Q CB 1.070 29.642 28.738 -0.278 0.000 1.498 38 Q HN 0.798 nan 8.270 nan 0.000 0.408 39 R N 1.246 121.628 120.500 -0.196 0.000 2.294 39 R HA 0.739 5.079 4.340 0.000 0.000 0.319 39 R C -0.035 176.414 176.300 0.249 0.000 0.984 39 R CA -0.346 55.763 56.100 0.015 0.000 0.861 39 R CB 0.948 31.212 30.300 -0.061 0.000 1.104 39 R HN 0.656 nan 8.270 nan 0.000 0.451 40 I N -1.540 119.248 120.570 0.362 0.000 2.730 40 I HA 0.517 4.687 4.170 0.000 0.000 0.298 40 I C -0.984 175.301 176.117 0.280 0.000 1.089 40 I CA -1.010 60.491 61.300 0.334 0.000 1.041 40 I CB 2.436 40.494 38.000 0.097 0.000 1.235 40 I HN 0.438 nan 8.210 nan 0.000 0.423 41 K N 6.450 126.814 120.400 -0.060 0.000 2.575 41 K HA 0.516 4.836 4.320 0.000 0.000 0.236 41 K C -2.806 173.622 176.600 -0.287 0.000 0.976 41 K CA -1.709 54.353 56.287 -0.375 0.000 0.985 41 K CB 1.712 33.539 32.500 -1.121 0.000 1.198 41 K HN 0.437 nan 8.250 nan 0.000 0.464 42 P HA 0.065 nan 4.420 nan 0.000 0.275 42 P C -0.310 176.842 177.300 -0.248 0.000 1.227 42 P CA -0.349 62.575 63.100 -0.294 0.000 0.781 42 P CB 0.526 32.223 31.700 -0.005 0.000 0.906 43 F N 0.762 120.366 119.950 -0.576 0.000 2.731 43 F HA 0.136 4.663 4.527 0.000 0.000 0.298 43 F C 1.220 176.884 175.800 -0.226 0.000 1.106 43 F CA 0.205 57.994 58.000 -0.352 0.000 1.329 43 F CB -0.751 38.062 39.000 -0.311 0.000 1.100 43 F HN 0.452 nan 8.300 nan 0.000 0.592 44 H N -4.180 114.870 119.070 -0.033 0.000 3.012 44 H HA 0.548 5.104 4.556 0.000 0.000 0.367 44 H C 0.615 175.941 175.328 -0.003 0.000 1.211 44 H CA -1.188 54.847 56.048 -0.022 0.000 1.139 44 H CB 0.779 30.518 29.762 -0.039 0.000 1.838 44 H HN -0.240 nan 8.280 nan 0.000 0.550 45 R N 0.370 120.997 120.500 0.211 0.000 2.119 45 R HA -0.012 4.328 4.340 0.000 0.000 0.222 45 R C 0.233 176.670 176.300 0.228 0.000 1.088 45 R CA 0.608 56.810 56.100 0.171 0.000 0.984 45 R CB -0.098 30.266 30.300 0.106 0.000 0.884 45 R HN 0.786 nan 8.270 nan 0.000 0.447 46 N N 1.337 120.159 118.700 0.204 0.000 2.415 46 N HA -0.045 4.695 4.740 0.000 0.000 0.248 46 N C -0.483 175.150 175.510 0.205 0.000 1.271 46 N CA 0.208 53.319 53.050 0.102 0.000 0.913 46 N CB 0.278 38.734 38.487 -0.051 0.000 1.129 46 N HN -0.230 nan 8.380 nan 0.000 0.444 47 T N 0.067 114.686 114.554 0.107 0.000 2.933 47 T HA 0.344 4.694 4.350 0.000 0.000 0.306 47 T C 0.618 175.441 174.700 0.204 0.000 1.045 47 T CA 0.220 62.408 62.100 0.147 0.000 1.143 47 T CB 0.147 69.035 68.868 0.033 0.000 1.003 47 T HN 0.704 nan 8.240 nan 0.000 0.540 48 G N 1.576 110.515 108.800 0.231 0.000 2.719 48 G HA2 0.551 4.511 3.960 0.000 0.000 0.298 48 G HA3 0.551 4.511 3.960 0.000 0.000 0.298 48 G C -1.893 173.062 174.900 0.093 0.000 1.411 48 G CA -0.763 44.556 45.100 0.366 0.000 0.991 48 G HN 0.557 nan 8.290 nan 0.000 0.509 49 Y N 1.532 121.945 120.300 0.187 0.000 2.326 49 Y HA 0.428 4.978 4.550 0.000 0.000 0.337 49 Y C 1.346 177.202 175.900 -0.073 0.000 1.023 49 Y CA -0.668 57.455 58.100 0.038 0.000 1.143 49 Y CB 1.664 40.134 38.460 0.017 0.000 1.183 49 Y HN 0.390 nan 8.280 nan 0.000 0.485 50 I N 1.378 121.861 120.570 -0.146 0.000 2.499 50 I HA -0.037 4.133 4.170 0.000 0.000 0.243 50 I C 0.055 176.095 176.117 -0.128 0.000 1.085 50 I CA 0.538 61.628 61.300 -0.351 0.000 1.422 50 I CB 0.244 37.871 38.000 -0.622 0.000 1.165 50 I HN 0.356 nan 8.210 nan 0.000 0.440 51 F N 1.759 121.604 119.950 -0.174 0.000 2.388 51 F HA 0.471 4.998 4.527 0.000 0.000 0.358 51 F C 0.037 175.851 175.800 0.023 0.000 1.122 51 F CA -0.659 57.303 58.000 -0.065 0.000 1.056 51 F CB 1.255 40.221 39.000 -0.057 0.000 1.155 51 F HN -0.254 nan 8.300 nan 0.000 0.461 52 S N 6.580 122.166 115.700 -0.191 0.000 2.552 52 S HA 0.555 5.025 4.470 0.000 0.000 0.314 52 S C -1.263 173.236 174.600 -0.169 0.000 1.099 52 S CA -0.529 57.633 58.200 -0.064 0.000 1.070 52 S CB 0.745 63.920 63.200 -0.042 0.000 0.998 52 S HN 0.853 nan 8.310 nan 0.000 0.474 53 C N 5.288 124.604 119.300 0.026 0.000 2.345 53 C HA 0.924 5.384 4.460 0.000 0.000 0.323 53 C C 0.014 175.036 174.990 0.054 0.000 1.276 53 C CA -0.062 58.976 59.018 0.033 0.000 1.543 53 C CB -0.343 27.511 27.740 0.190 0.000 2.211 53 C HN 1.064 nan 8.230 nan 0.000 0.493 54 A N 4.381 127.217 122.820 0.027 0.000 2.475 54 A HA 0.922 5.242 4.320 0.000 0.000 0.301 54 A C -0.109 177.490 177.584 0.026 0.000 1.059 54 A CA -0.199 51.852 52.037 0.023 0.000 0.710 54 A CB 1.619 20.620 19.000 0.003 0.000 1.288 54 A HN 1.139 nan 8.150 nan 0.000 0.408 55 T N -1.552 113.018 114.554 0.027 0.000 2.940 55 T HA 0.541 4.891 4.350 0.000 0.000 0.288 55 T C 1.359 176.067 174.700 0.013 0.000 1.045 55 T CA 0.151 62.267 62.100 0.027 0.000 1.018 55 T CB 1.117 70.009 68.868 0.040 0.000 1.151 55 T HN 1.355 nan 8.240 nan 0.000 0.529 56 S N 1.293 117.000 115.700 0.011 0.000 2.374 56 S HA -0.200 4.271 4.470 0.000 0.000 0.227 56 S C 1.401 176.001 174.600 0.000 0.000 1.037 56 S CA 1.240 59.442 58.200 0.003 0.000 1.024 56 S CB -0.813 62.390 63.200 0.005 0.000 0.861 56 S HN 0.747 nan 8.310 nan 0.000 0.456 57 N N 0.938 119.643 118.700 0.009 0.000 2.336 57 N HA 0.163 4.903 4.740 0.000 0.000 0.189 57 N C 0.095 175.609 175.510 0.007 0.000 1.113 57 N CA 0.355 53.410 53.050 0.008 0.000 0.858 57 N CB 0.428 38.925 38.487 0.017 0.000 0.970 57 N HN 0.518 nan 8.380 nan 0.000 0.471 58 Q N 1.185 120.990 119.800 0.009 0.000 2.709 58 Q HA 0.082 4.422 4.340 0.000 0.000 0.232 58 Q C -0.338 175.660 176.000 -0.003 0.000 0.856 58 Q CA -0.432 55.373 55.803 0.003 0.000 0.788 58 Q CB 0.627 29.379 28.738 0.023 0.000 1.386 58 Q HN 0.095 nan 8.270 nan 0.000 0.453 59 D N 1.622 122.009 120.400 -0.023 0.000 2.312 59 D HA -0.079 4.561 4.640 0.000 0.000 0.211 59 D C -0.410 175.869 176.300 -0.034 0.000 0.964 59 D CA 0.422 54.403 54.000 -0.031 0.000 0.877 59 D CB 0.338 41.108 40.800 -0.051 0.000 0.924 59 D HN 0.332 nan 8.370 nan 0.000 0.515 60 N N 0.684 119.360 118.700 -0.041 0.000 2.699 60 N HA 0.070 4.810 4.740 0.000 0.000 0.317 60 N C 1.026 176.512 175.510 -0.040 0.000 1.661 60 N CA -0.279 52.738 53.050 -0.055 0.000 0.979 60 N CB 1.004 39.438 38.487 -0.089 0.000 1.329 60 N HN 0.060 nan 8.380 nan 0.000 0.497 61 Q N -0.341 119.472 119.800 0.022 0.000 2.079 61 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 61 Q C -0.347 175.712 176.000 0.097 0.000 0.974 61 Q CA 1.082 56.930 55.803 0.075 0.000 0.840 61 Q CB 0.213 29.030 28.738 0.132 0.000 0.898 61 Q HN 0.425 nan 8.270 nan 0.000 0.430 62 F N -0.064 119.850 119.950 -0.059 0.000 2.651 62 F HA 0.379 4.906 4.527 0.000 0.000 0.329 62 F C -1.647 174.168 175.800 0.025 0.000 1.186 62 F CA -0.839 57.110 58.000 -0.086 0.000 1.046 62 F CB 1.071 40.040 39.000 -0.052 0.000 1.296 62 F HN -0.182 nan 8.300 nan 0.000 0.497 63 I N 4.424 124.863 120.570 -0.218 0.000 2.534 63 I HA 0.475 4.645 4.170 0.000 0.000 0.288 63 I C -0.532 175.481 176.117 -0.174 0.000 1.077 63 I CA -0.896 60.394 61.300 -0.016 0.000 1.051 63 I CB 2.250 40.283 38.000 0.055 0.000 1.234 63 I HN 0.579 nan 8.210 nan 0.000 0.425 64 T N 1.639 116.129 114.554 -0.106 0.000 2.929 64 T HA 0.853 5.203 4.350 0.000 0.000 0.284 64 T C -0.063 174.499 174.700 -0.230 0.000 1.014 64 T CA -0.532 61.342 62.100 -0.378 0.000 1.051 64 T CB 1.889 70.339 68.868 -0.695 0.000 1.028 64 T HN 0.845 nan 8.240 nan 0.000 0.485 65 S N 1.399 116.946 115.700 -0.256 0.000 2.643 65 S HA 0.800 5.270 4.470 0.000 0.000 0.270 65 S C -0.936 173.643 174.600 -0.035 0.000 1.166 65 S CA -1.101 56.934 58.200 -0.275 0.000 0.815 65 S CB 1.484 64.263 63.200 -0.702 0.000 1.139 65 S HN 1.457 nan 8.310 nan 0.000 0.472 66 M N -0.157 119.466 119.600 0.038 0.000 2.773 66 M HA 0.874 5.354 4.480 0.000 0.000 0.270 66 M C -2.134 174.304 176.300 0.230 0.000 1.238 66 M CA -0.978 54.392 55.300 0.116 0.000 0.832 66 M CB 1.880 34.523 32.600 0.073 0.000 1.672 66 M HN 1.288 nan 8.290 nan 0.000 0.480 67 Y N -1.632 118.694 120.300 0.044 0.000 2.662 67 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 67 Y C -2.467 173.420 175.900 -0.022 0.000 1.185 67 Y CA -1.378 56.731 58.100 0.014 0.000 1.074 67 Y CB 0.733 39.160 38.460 -0.054 0.000 1.330 67 Y HN 0.586 nan 8.280 nan 0.000 0.458 68 V N 3.446 123.476 119.914 0.192 0.000 2.398 68 V HA 0.405 4.525 4.120 0.000 0.000 0.286 68 V C 0.001 176.192 176.094 0.162 0.000 1.026 68 V CA -1.097 61.237 62.300 0.057 0.000 0.868 68 V CB 1.252 33.097 31.823 0.037 0.000 0.982 68 V HN 0.766 nan 8.190 nan 0.000 0.443 69 K N 2.002 122.447 120.400 0.075 0.000 2.187 69 K HA 0.137 4.457 4.320 0.000 0.000 0.247 69 K C 1.487 178.123 176.600 0.060 0.000 1.019 69 K CA 0.408 56.764 56.287 0.115 0.000 0.893 69 K CB 0.441 32.969 32.500 0.048 0.000 1.025 69 K HN 0.830 nan 8.250 nan 0.000 0.500 70 S N 0.672 116.400 115.700 0.046 0.000 2.400 70 S HA -0.188 4.282 4.470 0.000 0.000 0.232 70 S C 1.199 175.809 174.600 0.016 0.000 1.025 70 S CA 1.725 59.940 58.200 0.025 0.000 0.993 70 S CB -0.378 62.831 63.200 0.014 0.000 0.808 70 S HN 0.799 nan 8.310 nan 0.000 0.478 71 D N 0.677 121.083 120.400 0.011 0.000 2.336 71 D HA 0.218 4.858 4.640 0.000 0.000 0.229 71 D C 1.356 177.656 176.300 -0.000 0.000 1.061 71 D CA 0.627 54.629 54.000 0.004 0.000 0.875 71 D CB -0.621 40.178 40.800 -0.000 0.000 0.904 71 D HN 0.619 nan 8.370 nan 0.000 0.525 72 G N -0.228 108.572 108.800 -0.001 0.000 2.176 72 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 72 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 72 G C 0.387 175.262 174.900 -0.042 0.000 0.979 72 G CA 0.294 45.388 45.100 -0.010 0.000 0.641 72 G HN 0.453 nan 8.290 nan 0.000 0.530 73 T N 1.363 115.887 114.554 -0.050 0.000 2.901 73 T HA 0.462 4.812 4.350 0.000 0.000 0.301 73 T C 0.401 175.015 174.700 -0.143 0.000 1.012 73 T CA 0.053 62.102 62.100 -0.086 0.000 1.135 73 T CB 1.873 70.697 68.868 -0.074 0.000 0.936 73 T HN 0.687 nan 8.240 nan 0.000 0.539 74 L N 3.782 124.899 121.223 -0.177 0.000 2.331 74 L HA 0.436 4.777 4.340 0.000 0.000 0.278 74 L C -0.229 176.475 176.870 -0.276 0.000 1.106 74 L CA -0.021 54.682 54.840 -0.229 0.000 0.824 74 L CB 0.387 42.306 42.059 -0.234 0.000 1.142 74 L HN 0.488 nan 8.230 nan 0.000 0.443 75 N N 4.307 122.756 118.700 -0.418 0.000 2.399 75 N HA 0.568 5.308 4.740 0.000 0.000 0.280 75 N C -1.577 173.774 175.510 -0.265 0.000 1.008 75 N CA -0.310 52.446 53.050 -0.491 0.000 0.894 75 N CB 1.449 39.212 38.487 -1.207 0.000 1.273 75 N HN 0.545 nan 8.380 nan 0.000 0.486 76 L N 1.395 122.568 121.223 -0.083 0.000 2.296 76 L HA 0.753 5.093 4.340 0.000 0.000 0.286 76 L C 0.790 177.730 176.870 0.117 0.000 1.023 76 L CA -0.872 53.977 54.840 0.015 0.000 0.812 76 L CB 1.740 43.696 42.059 -0.172 0.000 1.223 76 L HN 0.492 nan 8.230 nan 0.000 0.421 77 G N 2.605 111.487 108.800 0.137 0.000 2.473 77 G HA2 0.722 4.682 3.960 0.000 0.000 0.321 77 G HA3 0.722 4.682 3.960 0.000 0.000 0.321 77 G C -1.846 172.954 174.900 -0.166 0.000 1.200 77 G CA -0.416 44.519 45.100 -0.274 0.000 0.963 77 G HN 0.342 nan 8.290 nan 0.000 0.483 78 L N -0.324 120.724 121.223 -0.293 0.000 2.445 78 L HA 0.696 5.036 4.340 0.000 0.000 0.262 78 L C -0.716 175.945 176.870 -0.348 0.000 0.974 78 L CA -0.675 53.978 54.840 -0.311 0.000 0.822 78 L CB 2.449 44.370 42.059 -0.229 0.000 1.339 78 L HN 0.639 nan 8.230 nan 0.000 0.409 79 Q N 3.281 122.843 119.800 -0.397 0.000 2.323 79 Q HA 0.779 5.119 4.340 0.000 0.000 0.271 79 Q C -2.171 173.569 176.000 -0.433 0.000 1.048 79 Q CA -0.688 54.927 55.803 -0.313 0.000 0.792 79 Q CB 2.302 30.938 28.738 -0.170 0.000 1.280 79 Q HN 0.585 nan 8.270 nan 0.000 0.441 80 V N 4.220 123.900 119.914 -0.391 0.000 2.588 80 V HA 0.329 4.449 4.120 0.000 0.000 0.304 80 V C -0.128 175.758 176.094 -0.346 0.000 1.042 80 V CA -0.727 61.309 62.300 -0.439 0.000 0.877 80 V CB 1.548 32.999 31.823 -0.620 0.000 0.996 80 V HN 1.053 nan 8.190 nan 0.000 0.425 81 N N 3.943 122.438 118.700 -0.342 0.000 2.705 81 N HA -0.249 4.491 4.740 0.000 0.000 0.255 81 N C 0.674 176.043 175.510 -0.235 0.000 1.008 81 N CA 1.501 54.317 53.050 -0.390 0.000 0.742 81 N CB -0.785 37.162 38.487 -0.900 0.000 0.906 81 N HN 1.966 nan 8.380 nan 0.000 0.541 82 A N -1.655 121.066 122.820 -0.165 0.000 2.816 82 A HA -0.250 4.070 4.320 0.000 0.000 0.270 82 A C 1.099 178.616 177.584 -0.111 0.000 1.413 82 A CA 1.713 53.678 52.037 -0.120 0.000 0.866 82 A CB -2.447 16.498 19.000 -0.092 0.000 1.032 82 A HN 1.924 nan 8.150 nan 0.000 0.642 83 S N 0.114 115.734 115.700 -0.134 0.000 2.640 83 S HA 0.653 5.123 4.470 0.000 0.000 0.262 83 S C 0.690 175.241 174.600 -0.082 0.000 1.232 83 S CA 0.261 58.400 58.200 -0.103 0.000 0.988 83 S CB 0.782 63.914 63.200 -0.113 0.000 1.034 83 S HN 2.026 nan 8.310 nan 0.000 0.569 84 S N 0.702 116.367 115.700 -0.058 0.000 2.614 84 S HA 0.308 4.778 4.470 0.000 0.000 0.265 84 S C -0.168 174.390 174.600 -0.069 0.000 1.303 84 S CA -0.922 57.257 58.200 -0.035 0.000 1.000 84 S CB -0.263 62.934 63.200 -0.006 0.000 0.935 84 S HN 0.698 nan 8.310 nan 0.000 0.551 85 N N 2.081 120.747 118.700 -0.057 0.000 2.475 85 N HA 0.182 4.922 4.740 0.000 0.000 0.267 85 N C -0.613 174.718 175.510 -0.297 0.000 1.169 85 N CA 0.005 52.930 53.050 -0.209 0.000 0.947 85 N CB 0.440 38.802 38.487 -0.208 0.000 1.061 85 N HN 0.492 nan 8.380 nan 0.000 0.466 86 K N 2.896 123.078 120.400 -0.364 0.000 2.213 86 K HA 0.314 4.634 4.320 0.000 0.000 0.270 86 K C -0.633 175.740 176.600 -0.378 0.000 1.002 86 K CA -0.416 55.728 56.287 -0.238 0.000 0.868 86 K CB 0.745 33.168 32.500 -0.128 0.000 1.093 86 K HN 0.405 nan 8.250 nan 0.000 0.454 87 Y N 1.711 122.024 120.300 0.021 0.000 2.409 87 Y HA 0.507 5.057 4.550 0.000 0.000 0.339 87 Y C 0.338 176.217 175.900 -0.035 0.000 1.033 87 Y CA -0.829 57.273 58.100 0.003 0.000 1.094 87 Y CB 1.607 40.100 38.460 0.055 0.000 1.210 87 Y HN 0.343 nan 8.280 nan 0.000 0.456 88 I N 2.021 122.640 120.570 0.082 0.000 2.478 88 I HA 0.240 4.410 4.170 0.000 0.000 0.287 88 I C -0.421 175.663 176.117 -0.055 0.000 1.042 88 I CA -0.748 60.545 61.300 -0.010 0.000 1.067 88 I CB 1.990 39.947 38.000 -0.071 0.000 1.233 88 I HN 0.526 nan 8.210 nan 0.000 0.431 89 S N 5.065 120.726 115.700 -0.065 0.000 2.565 89 S HA 0.371 4.841 4.470 0.000 0.000 0.276 89 S C -0.475 174.062 174.600 -0.106 0.000 1.326 89 S CA -0.276 57.863 58.200 -0.102 0.000 1.045 89 S CB 0.478 63.631 63.200 -0.078 0.000 0.918 89 S HN 0.678 nan 8.310 nan 0.000 0.505 90 c N 6.421 124.949 118.600 -0.121 0.000 2.351 90 c HA 0.545 5.115 4.570 0.000 0.000 0.326 90 c C -1.874 172.166 174.090 -0.083 0.000 1.272 90 c CA -1.389 54.877 56.329 -0.105 0.000 1.650 90 c CB 1.332 43.773 42.510 -0.115 0.000 2.257 90 c HN 0.735 nan 8.230 nan 0.000 0.505 91 P HA 0.221 nan 4.420 nan 0.000 0.231 91 P C -0.626 176.658 177.300 -0.026 0.000 1.756 91 P CA 0.461 63.537 63.100 -0.039 0.000 0.990 91 P CB -0.129 31.554 31.700 -0.028 0.000 1.973 92 I N -0.792 119.752 120.570 -0.043 0.000 2.644 92 I HA 0.316 4.486 4.170 0.000 0.000 0.291 92 I C -0.846 175.235 176.117 -0.059 0.000 1.180 92 I CA -1.459 59.824 61.300 -0.028 0.000 1.040 92 I CB 2.723 40.709 38.000 -0.022 0.000 1.255 92 I HN -0.143 nan 8.210 nan 0.000 0.422 93 E N 7.163 127.354 120.200 -0.015 0.000 2.259 93 E HA 0.358 4.708 4.350 0.000 0.000 0.281 93 E C -0.983 175.600 176.600 -0.028 0.000 1.037 93 E CA -0.542 55.848 56.400 -0.018 0.000 0.854 93 E CB 0.696 30.409 29.700 0.020 0.000 1.051 93 E HN 0.445 nan 8.360 nan 0.000 0.409 94 I N 4.417 124.930 120.570 -0.095 0.000 2.342 94 I HA 0.174 4.344 4.170 0.000 0.000 0.291 94 I C -0.023 176.128 176.117 0.057 0.000 1.010 94 I CA -0.340 60.876 61.300 -0.140 0.000 1.308 94 I CB 1.182 39.032 38.000 -0.249 0.000 1.400 94 I HN 0.562 nan 8.210 nan 0.000 0.488 95 E N 6.744 127.080 120.200 0.227 0.000 2.114 95 E HA 0.374 4.724 4.350 0.000 0.000 0.266 95 E C -0.361 176.355 176.600 0.193 0.000 0.896 95 E CA -0.784 55.724 56.400 0.179 0.000 0.750 95 E CB 1.680 31.484 29.700 0.172 0.000 1.121 95 E HN 0.418 nan 8.360 nan 0.000 0.413 96 L N 1.376 122.670 121.223 0.118 0.000 2.559 96 L HA 0.077 4.417 4.340 0.000 0.000 0.282 96 L C 1.498 178.429 176.870 0.102 0.000 1.232 96 L CA 1.006 55.911 54.840 0.109 0.000 0.885 96 L CB 0.041 42.144 42.059 0.074 0.000 1.131 96 L HN 0.910 nan 8.230 nan 0.000 0.498 97 G N 1.305 110.173 108.800 0.113 0.000 2.194 97 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 97 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 97 G C 0.173 175.042 174.900 -0.051 0.000 0.987 97 G CA -0.485 44.655 45.100 0.066 0.000 0.635 97 G HN 0.503 nan 8.290 nan 0.000 0.520 98 Q N -0.812 118.972 119.800 -0.026 0.000 2.257 98 Q HA 0.569 4.909 4.340 0.000 0.000 0.262 98 Q C -0.367 175.455 176.000 -0.296 0.000 0.997 98 Q CA -0.690 55.028 55.803 -0.142 0.000 0.873 98 Q CB 1.117 29.790 28.738 -0.109 0.000 1.312 98 Q HN 0.388 nan 8.270 nan 0.000 0.450 99 W N 1.281 122.402 121.300 -0.299 0.000 2.261 99 W HA 0.355 5.015 4.660 0.000 0.000 0.323 99 W C -0.491 175.669 176.519 -0.598 0.000 1.243 99 W CA -0.004 57.188 57.345 -0.254 0.000 1.210 99 W CB 0.630 30.026 29.460 -0.106 0.000 1.149 99 W HN 0.424 nan 8.180 nan 0.000 0.562 100 Y N 0.756 121.279 120.300 0.371 0.000 2.544 100 Y HA 0.181 4.731 4.550 0.000 0.000 0.342 100 Y C -0.245 175.785 175.900 0.217 0.000 1.062 100 Y CA -1.384 56.858 58.100 0.235 0.000 1.023 100 Y CB 1.530 40.080 38.460 0.150 0.000 1.308 100 Y HN 0.307 nan 8.280 nan 0.000 0.457 101 H N 2.422 121.644 119.070 0.253 0.000 2.488 101 H HA 0.717 5.273 4.556 0.000 0.000 0.322 101 H C -1.580 173.836 175.328 0.147 0.000 1.078 101 H CA -0.283 55.857 56.048 0.153 0.000 1.260 101 H CB 1.245 31.059 29.762 0.086 0.000 1.425 101 H HN 0.525 nan 8.280 nan 0.000 0.471 102 V N 5.042 124.804 119.914 -0.254 0.000 2.735 102 V HA 0.301 4.421 4.120 0.000 0.000 0.310 102 V C -0.466 175.568 176.094 -0.100 0.000 1.061 102 V CA -0.657 61.602 62.300 -0.069 0.000 0.913 102 V CB 1.961 33.770 31.823 -0.023 0.000 1.005 102 V HN 0.895 nan 8.190 nan 0.000 0.428 103 c N 3.648 122.292 118.600 0.073 0.000 2.686 103 c HA 0.725 5.295 4.570 0.000 0.000 0.318 103 c C -1.067 173.115 174.090 0.154 0.000 1.160 103 c CA -0.457 55.962 56.329 0.151 0.000 1.396 103 c CB 1.192 43.810 42.510 0.181 0.000 1.924 103 c HN 1.018 nan 8.230 nan 0.000 0.471 104 H N 2.233 121.375 119.070 0.120 0.000 2.481 104 H HA 0.615 5.171 4.556 0.000 0.000 0.333 104 H C -0.487 174.973 175.328 0.221 0.000 1.066 104 H CA -0.222 55.919 56.048 0.156 0.000 1.209 104 H CB 1.613 31.437 29.762 0.103 0.000 1.445 104 H HN 0.436 nan 8.280 nan 0.000 0.488 105 V N 3.919 124.036 119.914 0.338 0.000 2.384 105 V HA 0.213 4.333 4.120 0.000 0.000 0.287 105 V C -0.948 175.362 176.094 0.360 0.000 1.020 105 V CA -0.824 61.654 62.300 0.296 0.000 0.850 105 V CB 1.056 33.022 31.823 0.239 0.000 0.987 105 V HN 0.766 nan 8.190 nan 0.000 0.436 106 W N 4.512 125.931 121.300 0.198 0.000 2.883 106 W HA 0.706 5.366 4.660 0.000 0.000 0.335 106 W C -0.522 176.083 176.519 0.144 0.000 1.083 106 W CA -0.600 56.867 57.345 0.203 0.000 1.233 106 W CB 2.083 31.771 29.460 0.380 0.000 1.412 106 W HN 0.476 nan 8.180 nan 0.000 0.490 107 S N 3.572 118.696 115.700 -0.960 0.000 2.756 107 S HA 0.437 4.907 4.470 0.000 0.000 0.303 107 S C 0.614 174.499 174.600 -1.192 0.000 1.135 107 S CA 0.010 57.623 58.200 -0.980 0.000 1.066 107 S CB 0.859 63.815 63.200 -0.407 0.000 1.008 107 S HN 0.909 nan 8.310 nan 0.000 0.482 108 G N 2.928 110.869 108.800 -1.431 0.000 2.650 108 G HA2 -0.005 3.955 3.960 0.000 0.000 0.214 108 G HA3 -0.005 3.955 3.960 0.000 0.000 0.214 108 G C 1.156 175.927 174.900 -0.214 0.000 1.136 108 G CA 0.688 45.467 45.100 -0.535 0.000 0.789 108 G HN 0.630 nan 8.290 nan 0.000 0.536 109 V N 2.273 122.024 119.914 -0.271 0.000 2.295 109 V HA -0.122 3.998 4.120 0.000 0.000 0.246 109 V C 2.308 178.348 176.094 -0.090 0.000 1.049 109 V CA 2.279 64.495 62.300 -0.140 0.000 1.024 109 V CB -0.221 31.517 31.823 -0.140 0.000 0.648 109 V HN 0.632 nan 8.190 nan 0.000 0.447 110 D N -1.275 119.059 120.400 -0.110 0.000 2.469 110 D HA 0.192 4.832 4.640 0.000 0.000 0.213 110 D C 1.476 177.761 176.300 -0.025 0.000 1.135 110 D CA 0.727 54.694 54.000 -0.055 0.000 0.834 110 D CB 0.396 41.164 40.800 -0.054 0.000 1.009 110 D HN 0.481 nan 8.370 nan 0.000 0.507 111 G N 1.391 110.169 108.800 -0.036 0.000 2.176 111 G HA2 -0.343 3.617 3.960 0.000 0.000 0.252 111 G HA3 -0.343 3.617 3.960 0.000 0.000 0.252 111 G C 0.100 175.047 174.900 0.078 0.000 1.024 111 G CA 0.226 45.369 45.100 0.072 0.000 0.755 111 G HN 0.626 nan 8.290 nan 0.000 0.507 112 R N -0.351 120.150 120.500 0.001 0.000 2.368 112 R HA 0.741 5.081 4.340 0.000 0.000 0.302 112 R C 0.255 176.613 176.300 0.095 0.000 1.002 112 R CA -0.801 55.321 56.100 0.036 0.000 0.929 112 R CB 0.571 30.870 30.300 -0.001 0.000 1.073 112 R HN 0.320 nan 8.270 nan 0.000 0.464 113 M N 3.725 123.404 119.600 0.131 0.000 2.383 113 M HA 0.616 5.096 4.480 0.000 0.000 0.325 113 M C -1.796 174.554 176.300 0.083 0.000 1.092 113 M CA -0.467 54.937 55.300 0.173 0.000 0.961 113 M CB 2.124 34.822 32.600 0.164 0.000 1.672 113 M HN 0.781 nan 8.290 nan 0.000 0.438 114 A N 4.001 126.879 122.820 0.096 0.000 2.488 114 A HA 0.750 5.070 4.320 0.000 0.000 0.298 114 A C -1.423 176.151 177.584 -0.016 0.000 1.044 114 A CA -0.612 51.424 52.037 -0.001 0.000 0.693 114 A CB 1.604 20.642 19.000 0.063 0.000 1.272 114 A HN 1.022 nan 8.150 nan 0.000 0.402 115 V N -0.755 119.007 119.914 -0.253 0.000 2.914 115 V HA 0.952 5.072 4.120 0.000 0.000 0.314 115 V C -1.395 174.440 176.094 -0.432 0.000 1.084 115 V CA -0.963 61.192 62.300 -0.242 0.000 0.963 115 V CB 1.464 33.072 31.823 -0.358 0.000 1.025 115 V HN 0.817 nan 8.190 nan 0.000 0.432 116 Y N 1.255 121.492 120.300 -0.106 0.000 2.477 116 Y HA 0.875 5.425 4.550 0.000 0.000 0.347 116 Y C 0.227 176.125 175.900 -0.004 0.000 0.981 116 Y CA -0.429 57.651 58.100 -0.032 0.000 1.033 116 Y CB 2.427 40.895 38.460 0.014 0.000 1.245 116 Y HN 1.094 nan 8.280 nan 0.000 0.455 117 A N 2.319 125.227 122.820 0.146 0.000 2.330 117 A HA 0.613 4.933 4.320 0.000 0.000 0.313 117 A C -0.242 177.455 177.584 0.188 0.000 1.124 117 A CA -0.854 51.264 52.037 0.135 0.000 0.774 117 A CB 0.253 19.278 19.000 0.041 0.000 1.198 117 A HN 0.890 nan 8.150 nan 0.000 0.465 118 N N 1.137 119.989 118.700 0.254 0.000 2.721 118 N HA -0.215 4.525 4.740 0.000 0.000 0.249 118 N C 1.017 176.602 175.510 0.125 0.000 1.072 118 N CA 2.598 55.776 53.050 0.213 0.000 0.710 118 N CB -1.162 37.440 38.487 0.192 0.000 0.993 118 N HN 2.139 nan 8.380 nan 0.000 0.547 119 G N -2.652 106.231 108.800 0.138 0.000 2.179 119 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 119 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 119 G C 0.030 175.014 174.900 0.140 0.000 0.977 119 G CA 0.589 45.720 45.100 0.053 0.000 0.641 119 G HN 0.575 nan 8.290 nan 0.000 0.533 120 S N 2.166 117.982 115.700 0.193 0.000 2.501 120 S HA 0.683 5.153 4.470 0.000 0.000 0.301 120 S C -2.331 172.375 174.600 0.176 0.000 1.096 120 S CA -0.984 57.325 58.200 0.182 0.000 1.063 120 S CB 2.799 66.053 63.200 0.090 0.000 1.042 120 S HN 0.269 nan 8.310 nan 0.000 0.494 121 P HA 0.170 nan 4.420 nan 0.000 0.271 121 P C -0.176 176.964 177.300 -0.267 0.000 1.220 121 P CA -0.178 62.704 63.100 -0.364 0.000 0.768 121 P CB 0.469 32.047 31.700 -0.203 0.000 0.848 122 c N 2.567 120.952 118.600 -0.359 0.000 2.674 122 c HA 0.519 5.089 4.570 0.000 0.000 0.276 122 c C 1.324 175.301 174.090 -0.188 0.000 1.300 122 c CA 0.905 57.107 56.329 -0.211 0.000 1.732 122 c CB -0.622 41.771 42.510 -0.196 0.000 2.076 122 c HN 0.851 nan 8.230 nan 0.000 0.548 123 G N 0.190 108.844 108.800 -0.245 0.000 2.368 123 G HA2 0.417 4.377 3.960 0.000 0.000 0.302 123 G HA3 0.417 4.377 3.960 0.000 0.000 0.302 123 G C -0.827 173.975 174.900 -0.163 0.000 1.329 123 G CA 0.091 45.093 45.100 -0.163 0.000 0.935 123 G HN 0.393 nan 8.290 nan 0.000 0.590 124 T N -2.462 112.037 114.554 -0.093 0.000 2.887 124 T HA 0.838 5.188 4.350 0.000 0.000 0.292 124 T C -0.387 174.297 174.700 -0.026 0.000 1.087 124 T CA -0.611 61.454 62.100 -0.058 0.000 1.009 124 T CB 2.291 71.137 68.868 -0.036 0.000 1.203 124 T HN 1.170 nan 8.240 nan 0.000 0.518 125 M N 1.203 120.802 119.600 -0.000 0.000 2.378 125 M HA 0.473 4.953 4.480 0.000 0.000 0.289 125 M C -1.429 174.892 176.300 0.034 0.000 1.136 125 M CA -0.611 54.697 55.300 0.014 0.000 0.917 125 M CB 2.245 34.853 32.600 0.013 0.000 1.669 125 M HN 0.693 nan 8.290 nan 0.000 0.461 126 E N 2.047 122.266 120.200 0.030 0.000 2.280 126 E HA 0.357 4.707 4.350 0.000 0.000 0.261 126 E C -0.383 176.248 176.600 0.052 0.000 1.088 126 E CA -0.071 56.353 56.400 0.039 0.000 0.915 126 E CB 0.579 30.294 29.700 0.026 0.000 1.141 126 E HN 0.762 nan 8.360 nan 0.000 0.433 127 N N -0.554 118.184 118.700 0.062 0.000 2.725 127 N HA -0.153 4.587 4.740 0.000 0.000 0.251 127 N C -1.077 174.488 175.510 0.092 0.000 1.031 127 N CA 0.425 53.518 53.050 0.071 0.000 0.720 127 N CB -1.228 37.288 38.487 0.047 0.000 0.930 127 N HN 0.070 nan 8.380 nan 0.000 0.543 128 V N -0.152 119.853 119.914 0.151 0.000 2.293 128 V HA 0.550 4.670 4.120 0.000 0.000 0.275 128 V C 1.370 177.679 176.094 0.359 0.000 1.021 128 V CA 0.152 62.560 62.300 0.181 0.000 0.815 128 V CB 1.111 33.047 31.823 0.188 0.000 1.025 128 V HN 0.590 nan 8.190 nan 0.000 0.448 129 G N 3.951 112.892 108.800 0.234 0.000 2.249 129 G HA2 -0.307 3.653 3.960 0.000 0.000 0.273 129 G HA3 -0.307 3.653 3.960 0.000 0.000 0.273 129 G C 0.285 175.468 174.900 0.473 0.000 1.036 129 G CA 0.727 46.036 45.100 0.349 0.000 0.824 129 G HN 0.773 nan 8.290 nan 0.000 0.504 130 K N -0.013 120.554 120.400 0.278 0.000 2.447 130 K HA 0.413 4.733 4.320 0.000 0.000 0.281 130 K C 1.685 178.397 176.600 0.186 0.000 1.031 130 K CA 0.989 57.392 56.287 0.194 0.000 1.019 130 K CB -0.283 32.286 32.500 0.115 0.000 0.918 130 K HN 1.424 nan 8.250 nan 0.000 0.476 131 G N 2.627 111.520 108.800 0.155 0.000 2.179 131 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 131 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 131 G C -0.183 174.837 174.900 0.200 0.000 0.977 131 G CA 0.708 45.887 45.100 0.132 0.000 0.641 131 G HN 0.876 nan 8.290 nan 0.000 0.533 132 H N 1.083 120.279 119.070 0.210 0.000 2.548 132 H HA 0.678 5.234 4.556 0.000 0.000 0.331 132 H C 0.168 175.690 175.328 0.323 0.000 1.093 132 H CA 0.194 56.390 56.048 0.247 0.000 1.367 132 H CB 0.663 30.588 29.762 0.271 0.000 1.455 132 H HN 0.352 nan 8.280 nan 0.000 0.519 133 Q N 4.883 124.413 119.800 -0.449 0.000 2.325 133 Q HA 0.321 4.661 4.340 0.000 0.000 0.270 133 Q C -0.353 175.345 176.000 -0.502 0.000 1.020 133 Q CA -0.715 54.926 55.803 -0.270 0.000 0.785 133 Q CB 2.304 30.983 28.738 -0.098 0.000 1.259 133 Q HN 0.662 nan 8.270 nan 0.000 0.452 134 I N 2.875 123.317 120.570 -0.214 0.000 2.581 134 I HA -0.035 4.135 4.170 0.000 0.000 0.285 134 I C 0.673 176.779 176.117 -0.018 0.000 1.129 134 I CA 0.173 61.438 61.300 -0.058 0.000 1.397 134 I CB 0.269 38.321 38.000 0.088 0.000 1.399 134 I HN 0.603 nan 8.210 nan 0.000 0.537 135 S N 5.406 121.110 115.700 0.007 0.000 2.573 135 S HA 0.398 4.868 4.470 0.000 0.000 0.277 135 S C 0.414 175.031 174.600 0.028 0.000 1.346 135 S CA -1.069 57.143 58.200 0.019 0.000 1.034 135 S CB 1.088 64.310 63.200 0.037 0.000 0.879 135 S HN 0.720 nan 8.310 nan 0.000 0.528 136 A N 1.329 124.162 122.820 0.022 0.000 2.466 136 A HA 0.527 4.848 4.320 0.000 0.000 0.238 136 A C 1.467 179.066 177.584 0.027 0.000 1.074 136 A CA 0.029 52.080 52.037 0.023 0.000 0.774 136 A CB -1.173 17.838 19.000 0.018 0.000 1.015 136 A HN 2.444 nan 8.150 nan 0.000 0.498 137 G N 0.645 109.462 108.800 0.027 0.000 2.131 137 G HA2 0.098 4.058 3.960 0.000 0.000 0.223 137 G HA3 0.098 4.058 3.960 0.000 0.000 0.223 137 G C 0.700 175.620 174.900 0.034 0.000 0.990 137 G CA 0.333 45.451 45.100 0.029 0.000 0.671 137 G HN 1.940 nan 8.290 nan 0.000 0.521 138 G N 0.022 108.844 108.800 0.036 0.000 2.378 138 G HA2 0.513 4.473 3.960 0.000 0.000 0.255 138 G HA3 0.513 4.473 3.960 0.000 0.000 0.255 138 G C 0.173 175.094 174.900 0.035 0.000 1.270 138 G CA 0.742 45.866 45.100 0.039 0.000 0.876 138 G HN 0.474 nan 8.290 nan 0.000 0.521 139 T N 1.751 116.325 114.554 0.033 0.000 2.767 139 T HA 0.375 4.725 4.350 0.000 0.000 0.288 139 T C 0.213 174.918 174.700 0.009 0.000 0.963 139 T CA -0.240 61.886 62.100 0.044 0.000 1.019 139 T CB 1.522 70.422 68.868 0.054 0.000 0.923 139 T HN 0.260 nan 8.240 nan 0.000 0.468 140 V N 4.605 124.525 119.914 0.010 0.000 2.394 140 V HA 0.482 4.602 4.120 0.000 0.000 0.282 140 V C -0.047 176.065 176.094 0.029 0.000 1.031 140 V CA -0.596 61.621 62.300 -0.139 0.000 0.881 140 V CB 1.584 33.208 31.823 -0.332 0.000 0.982 140 V HN 0.645 nan 8.190 nan 0.000 0.451 141 V N 5.868 125.736 119.914 -0.076 0.000 2.604 141 V HA 0.548 4.668 4.120 0.000 0.000 0.305 141 V C -0.503 175.557 176.094 -0.057 0.000 1.043 141 V CA -0.604 61.727 62.300 0.052 0.000 0.888 141 V CB 2.170 34.057 31.823 0.107 0.000 0.995 141 V HN 0.589 nan 8.190 nan 0.000 0.429 142 I N 3.347 123.940 120.570 0.038 0.000 2.404 142 I HA 0.614 4.784 4.170 0.000 0.000 0.293 142 I C 1.128 177.175 176.117 -0.117 0.000 0.992 142 I CA 0.209 61.489 61.300 -0.033 0.000 1.149 142 I CB 0.729 38.788 38.000 0.098 0.000 1.315 142 I HN 0.896 nan 8.210 nan 0.000 0.446 143 G N 5.017 113.636 108.800 -0.302 0.000 2.217 143 G HA2 -0.164 3.796 3.960 0.000 0.000 0.246 143 G HA3 -0.164 3.796 3.960 0.000 0.000 0.246 143 G C 0.182 175.012 174.900 -0.117 0.000 0.990 143 G CA -0.290 44.598 45.100 -0.353 0.000 0.627 143 G HN 0.519 nan 8.290 nan 0.000 0.522 144 Q N -0.351 119.327 119.800 -0.202 0.000 2.456 144 Q HA 0.554 4.894 4.340 0.000 0.000 0.284 144 Q C -1.271 174.621 176.000 -0.180 0.000 1.061 144 Q CA -0.786 54.820 55.803 -0.328 0.000 0.799 144 Q CB 1.845 29.890 28.738 -1.156 0.000 1.445 144 Q HN 0.259 nan 8.270 nan 0.000 0.411 145 E N 1.829 121.979 120.200 -0.084 0.000 2.134 145 E HA 0.202 4.552 4.350 0.000 0.000 0.278 145 E C -1.003 175.633 176.600 0.060 0.000 0.959 145 E CA -0.313 56.041 56.400 -0.077 0.000 0.783 145 E CB 0.959 30.495 29.700 -0.273 0.000 1.095 145 E HN 0.423 nan 8.360 nan 0.000 0.399 146 Q N 2.874 122.711 119.800 0.063 0.000 2.288 146 Q HA 0.162 4.502 4.340 0.000 0.000 0.254 146 Q C -0.277 175.693 176.000 -0.050 0.000 0.932 146 Q CA -0.145 55.698 55.803 0.067 0.000 0.902 146 Q CB 1.028 29.797 28.738 0.051 0.000 1.203 146 Q HN 0.353 nan 8.270 nan 0.000 0.415 147 D N 1.102 121.442 120.400 -0.100 0.000 2.469 147 D HA 0.125 4.765 4.640 0.000 0.000 0.213 147 D C -0.358 175.875 176.300 -0.112 0.000 1.135 147 D CA 0.477 54.413 54.000 -0.107 0.000 0.834 147 D CB 0.733 41.465 40.800 -0.114 0.000 1.009 147 D HN 0.327 nan 8.370 nan 0.000 0.507 148 K N 0.383 120.702 120.400 -0.135 0.000 2.575 148 K HA 0.219 4.539 4.320 0.000 0.000 0.279 148 K C -1.133 175.396 176.600 -0.118 0.000 0.969 148 K CA -0.694 55.517 56.287 -0.126 0.000 0.868 148 K CB 1.882 34.285 32.500 -0.163 0.000 1.457 148 K HN -0.325 nan 8.250 nan 0.000 0.426 149 I N 3.112 123.636 120.570 -0.077 0.000 2.845 149 I HA -0.004 4.166 4.170 0.000 0.000 0.290 149 I C 1.384 177.460 176.117 -0.068 0.000 1.202 149 I CA 1.906 63.178 61.300 -0.046 0.000 1.406 149 I CB -0.738 37.249 38.000 -0.022 0.000 1.383 149 I HN 0.994 nan 8.210 nan 0.000 0.549 150 G N 4.483 113.266 108.800 -0.028 0.000 2.168 150 G HA2 -0.151 3.809 3.960 0.000 0.000 0.257 150 G HA3 -0.151 3.809 3.960 0.000 0.000 0.257 150 G C 0.502 175.219 174.900 -0.306 0.000 0.997 150 G CA 0.357 45.453 45.100 -0.007 0.000 0.708 150 G HN 1.213 nan 8.290 nan 0.000 0.520 151 G N -2.945 105.499 108.800 -0.594 0.000 2.664 151 G HA2 0.683 4.643 3.960 0.000 0.000 0.303 151 G HA3 0.683 4.643 3.960 0.000 0.000 0.303 151 G C 0.973 175.260 174.900 -1.023 0.000 1.243 151 G CA 1.161 45.524 45.100 -1.229 0.000 0.826 151 G HN 2.016 nan 8.290 nan 0.000 0.498 152 G N -0.861 107.457 108.800 -0.803 0.000 2.246 152 G HA2 -0.104 3.856 3.960 0.000 0.000 0.273 152 G HA3 -0.104 3.856 3.960 0.000 0.000 0.273 152 G C 0.109 174.768 174.900 -0.401 0.000 1.055 152 G CA 0.463 45.285 45.100 -0.463 0.000 0.851 152 G HN 0.907 nan 8.290 nan 0.000 0.500 153 F N 0.283 119.919 119.950 -0.523 0.000 2.450 153 F HA 0.536 5.063 4.527 0.000 0.000 0.339 153 F C 1.064 176.519 175.800 -0.575 0.000 1.146 153 F CA -0.884 56.719 58.000 -0.663 0.000 1.267 153 F CB 0.643 38.981 39.000 -1.104 0.000 1.178 153 F HN 0.198 nan 8.300 nan 0.000 0.585 154 E N 0.880 121.063 120.200 -0.028 0.000 2.246 154 E HA 0.135 4.485 4.350 0.000 0.000 0.266 154 E C 0.457 177.226 176.600 0.283 0.000 0.880 154 E CA -0.363 56.114 56.400 0.128 0.000 0.762 154 E CB 1.689 31.424 29.700 0.060 0.000 1.180 154 E HN 0.741 nan 8.360 nan 0.000 0.416 155 E N 3.182 123.638 120.200 0.427 0.000 2.160 155 E HA -0.297 4.053 4.350 0.000 0.000 0.195 155 E C 1.384 178.082 176.600 0.164 0.000 0.991 155 E CA 1.133 57.721 56.400 0.312 0.000 0.810 155 E CB 0.012 29.825 29.700 0.189 0.000 0.742 155 E HN 0.467 nan 8.360 nan 0.000 0.466 156 Q N 1.012 120.887 119.800 0.126 0.000 2.488 156 Q HA -0.079 4.261 4.340 0.000 0.000 0.211 156 Q C 0.665 176.741 176.000 0.127 0.000 0.967 156 Q CA 1.132 56.983 55.803 0.081 0.000 0.926 156 Q CB 0.063 28.837 28.738 0.060 0.000 0.992 156 Q HN 0.562 nan 8.270 nan 0.000 0.506 157 E N 1.294 121.599 120.200 0.175 0.000 2.526 157 E HA 0.101 4.451 4.350 0.000 0.000 0.208 157 E C -0.046 176.751 176.600 0.329 0.000 0.997 157 E CA 0.047 56.619 56.400 0.287 0.000 0.961 157 E CB 0.839 30.620 29.700 0.136 0.000 1.030 157 E HN 0.367 nan 8.360 nan 0.000 0.483 158 S N 0.208 116.053 115.700 0.243 0.000 2.614 158 S HA 0.268 4.738 4.470 0.000 0.000 0.265 158 S C -0.610 174.195 174.600 0.342 0.000 1.303 158 S CA -0.757 57.591 58.200 0.245 0.000 1.000 158 S CB 0.940 64.278 63.200 0.230 0.000 0.935 158 S HN 0.318 nan 8.310 nan 0.000 0.551 159 W N 1.227 122.585 121.300 0.096 0.000 2.538 159 W HA 0.619 5.279 4.660 0.000 0.000 0.322 159 W C -1.072 175.452 176.519 0.009 0.000 1.028 159 W CA -0.314 57.077 57.345 0.076 0.000 1.228 159 W CB 1.732 31.123 29.460 -0.115 0.000 1.356 159 W HN 0.730 nan 8.180 nan 0.000 0.452 160 S N 3.599 118.973 115.700 -0.543 0.000 2.501 160 S HA 0.941 5.411 4.470 0.000 0.000 0.301 160 S C 0.042 173.781 174.600 -1.434 0.000 1.096 160 S CA 0.041 57.943 58.200 -0.496 0.000 1.063 160 S CB 1.615 64.841 63.200 0.042 0.000 1.042 160 S HN 0.973 nan 8.310 nan 0.000 0.494 161 G N 1.821 109.879 108.800 -1.237 0.000 2.339 161 G HA2 0.237 4.197 3.960 0.000 0.000 0.275 161 G HA3 0.237 4.197 3.960 0.000 0.000 0.275 161 G C -2.214 172.212 174.900 -0.789 0.000 1.323 161 G CA -0.880 42.993 45.100 -2.044 0.000 0.927 161 G HN 0.572 nan 8.290 nan 0.000 0.486 162 E N -0.648 119.243 120.200 -0.514 0.000 2.195 162 E HA 0.679 5.029 4.350 0.000 0.000 0.271 162 E C -0.911 175.873 176.600 0.308 0.000 0.923 162 E CA -0.688 55.704 56.400 -0.014 0.000 0.790 162 E CB 2.869 32.459 29.700 -0.182 0.000 1.155 162 E HN 0.547 nan 8.360 nan 0.000 0.402 163 L N 1.458 122.952 121.223 0.453 0.000 2.401 163 L HA 0.690 5.030 4.340 0.000 0.000 0.266 163 L C -1.157 175.804 176.870 0.151 0.000 0.991 163 L CA -0.242 54.791 54.840 0.322 0.000 0.818 163 L CB 2.000 44.206 42.059 0.245 0.000 1.321 163 L HN 0.628 nan 8.230 nan 0.000 0.413 164 S N 1.962 117.587 115.700 -0.126 0.000 2.588 164 S HA 0.407 4.877 4.470 0.000 0.000 0.269 164 S C -0.979 173.167 174.600 -0.757 0.000 1.157 164 S CA -0.255 57.670 58.200 -0.458 0.000 0.824 164 S CB 1.548 64.664 63.200 -0.140 0.000 1.126 164 S HN 0.880 nan 8.310 nan 0.000 0.464 165 D N 0.437 120.189 120.400 -1.080 0.000 2.689 165 D HA -0.153 4.487 4.640 0.000 0.000 0.237 165 D C -0.596 175.425 176.300 -0.464 0.000 1.148 165 D CA 0.745 54.414 54.000 -0.551 0.000 0.656 165 D CB -1.105 39.581 40.800 -0.190 0.000 1.050 165 D HN 0.591 nan 8.370 nan 0.000 0.426 166 L N 1.382 122.185 121.223 -0.700 0.000 2.369 166 L HA 0.282 4.622 4.340 0.000 0.000 0.279 166 L C -0.330 176.496 176.870 -0.074 0.000 1.108 166 L CA 0.485 55.148 54.840 -0.294 0.000 0.852 166 L CB 0.894 42.826 42.059 -0.211 0.000 1.169 166 L HN -0.003 nan 8.230 nan 0.000 0.452 167 Q N 5.133 124.840 119.800 -0.155 0.000 2.304 167 Q HA 0.577 4.917 4.340 0.000 0.000 0.270 167 Q C -1.359 174.342 176.000 -0.499 0.000 1.035 167 Q CA -0.555 55.021 55.803 -0.379 0.000 0.781 167 Q CB 2.463 30.926 28.738 -0.458 0.000 1.261 167 Q HN 0.490 nan 8.270 nan 0.000 0.444 168 V N 2.163 121.713 119.914 -0.606 0.000 2.588 168 V HA 0.559 4.679 4.120 0.000 0.000 0.304 168 V C -0.747 175.082 176.094 -0.442 0.000 1.042 168 V CA -0.788 61.275 62.300 -0.395 0.000 0.877 168 V CB 2.085 33.738 31.823 -0.284 0.000 0.996 168 V HN 0.614 nan 8.190 nan 0.000 0.425 169 W N 2.278 123.522 121.300 -0.093 0.000 2.781 169 W HA 0.402 5.062 4.660 0.000 0.000 0.345 169 W C -0.165 176.307 176.519 -0.080 0.000 1.085 169 W CA -0.654 56.650 57.345 -0.069 0.000 1.198 169 W CB 2.218 31.643 29.460 -0.057 0.000 1.423 169 W HN 0.745 nan 8.180 nan 0.000 0.532 170 D N 0.178 120.677 120.400 0.164 0.000 2.706 170 D HA 0.112 4.752 4.640 0.000 0.000 0.236 170 D C -0.081 176.254 176.300 0.058 0.000 1.231 170 D CA 0.272 54.315 54.000 0.072 0.000 0.828 170 D CB 0.228 41.050 40.800 0.037 0.000 1.015 170 D HN 0.345 nan 8.370 nan 0.000 0.484 171 E N -0.603 119.643 120.200 0.077 0.000 2.416 171 E HA 0.618 4.968 4.350 0.000 0.000 0.273 171 E C -1.190 175.394 176.600 -0.027 0.000 0.935 171 E CA -1.365 55.034 56.400 -0.002 0.000 0.784 171 E CB 2.140 31.827 29.700 -0.022 0.000 1.301 171 E HN 0.106 nan 8.360 nan 0.000 0.454 172 A N 2.294 125.070 122.820 -0.074 0.000 2.582 172 A HA 0.336 4.656 4.320 0.000 0.000 0.336 172 A C -0.454 177.067 177.584 -0.104 0.000 1.445 172 A CA -0.456 51.539 52.037 -0.070 0.000 0.997 172 A CB -0.455 18.490 19.000 -0.091 0.000 1.148 172 A HN 0.340 nan 8.150 nan 0.000 0.514 173 L N 2.172 123.298 121.223 -0.161 0.000 2.529 173 L HA 0.117 4.457 4.340 0.000 0.000 0.287 173 L C 1.651 178.408 176.870 -0.188 0.000 1.241 173 L CA 1.062 55.747 54.840 -0.258 0.000 0.857 173 L CB 0.239 42.045 42.059 -0.422 0.000 1.113 173 L HN 0.803 nan 8.230 nan 0.000 0.504 174 T N -1.333 113.113 114.554 -0.179 0.000 2.816 174 T HA 0.143 4.493 4.350 0.000 0.000 0.282 174 T C 1.278 175.896 174.700 -0.138 0.000 0.993 174 T CA -0.158 61.885 62.100 -0.095 0.000 0.994 174 T CB 0.628 69.469 68.868 -0.044 0.000 1.025 174 T HN 0.628 nan 8.240 nan 0.000 0.529 175 T N 0.271 114.825 114.554 0.000 0.000 2.720 175 T HA -0.167 4.183 4.350 0.000 0.000 0.268 175 T C 1.655 176.332 174.700 -0.038 0.000 1.037 175 T CA 2.164 64.298 62.100 0.056 0.000 1.144 175 T CB -0.751 68.246 68.868 0.215 0.000 0.864 175 T HN 0.928 nan 8.240 nan 0.000 0.444 176 H N 1.242 120.264 119.070 -0.081 0.000 2.353 176 H HA 0.003 4.559 4.556 0.000 0.000 0.300 176 H C 2.294 177.534 175.328 -0.147 0.000 1.090 176 H CA 1.727 57.721 56.048 -0.091 0.000 1.327 176 H CB -0.252 29.467 29.762 -0.071 0.000 1.383 176 H HN 0.391 nan 8.280 nan 0.000 0.508 177 Q N -0.352 119.200 119.800 -0.414 0.000 2.124 177 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 177 Q C 2.524 178.240 176.000 -0.473 0.000 0.977 177 Q CA 1.541 57.042 55.803 -0.504 0.000 0.850 177 Q CB 0.070 28.567 28.738 -0.402 0.000 0.901 177 Q HN 0.357 nan 8.270 nan 0.000 0.429 178 V N 1.192 120.822 119.914 -0.473 0.000 2.490 178 V HA -0.259 3.861 4.120 0.000 0.000 0.250 178 V C 2.460 178.344 176.094 -0.351 0.000 1.061 178 V CA 1.954 63.965 62.300 -0.481 0.000 1.064 178 V CB -0.709 30.595 31.823 -0.865 0.000 0.670 178 V HN 0.480 nan 8.190 nan 0.000 0.461 179 S N 0.858 116.379 115.700 -0.297 0.000 2.402 179 S HA -0.202 4.268 4.470 0.000 0.000 0.229 179 S C 2.033 176.497 174.600 -0.228 0.000 1.021 179 S CA 1.693 59.774 58.200 -0.198 0.000 0.974 179 S CB -0.810 62.332 63.200 -0.097 0.000 0.800 179 S HN 0.746 nan 8.310 nan 0.000 0.484 180 T N -0.545 113.826 114.554 -0.306 0.000 3.023 180 T HA 0.140 4.490 4.350 0.000 0.000 0.266 180 T C 1.694 176.273 174.700 -0.202 0.000 1.093 180 T CA 0.798 62.748 62.100 -0.249 0.000 1.129 180 T CB -0.590 68.097 68.868 -0.303 0.000 0.899 180 T HN 0.245 nan 8.240 nan 0.000 0.491 181 V N 1.779 121.553 119.914 -0.233 0.000 2.407 181 V HA 0.098 4.218 4.120 0.000 0.000 0.245 181 V C 3.237 179.155 176.094 -0.292 0.000 1.041 181 V CA 1.379 63.587 62.300 -0.153 0.000 1.040 181 V CB -1.269 30.511 31.823 -0.073 0.000 0.671 181 V HN 0.638 nan 8.190 nan 0.000 0.455 182 A N -0.361 122.140 122.820 -0.532 0.000 1.930 182 A HA -0.092 4.228 4.320 0.000 0.000 0.217 182 A C 1.592 178.965 177.584 -0.352 0.000 1.175 182 A CA 0.931 52.470 52.037 -0.830 0.000 0.627 182 A CB -0.582 18.015 19.000 -0.671 0.000 0.815 182 A HN 0.493 nan 8.150 nan 0.000 0.443 183 S N -0.272 115.300 115.700 -0.213 0.000 2.673 183 S HA -0.018 4.452 4.470 0.000 0.000 0.308 183 S C 1.178 175.722 174.600 -0.094 0.000 1.246 183 S CA -0.077 58.052 58.200 -0.118 0.000 1.077 183 S CB 0.375 63.522 63.200 -0.089 0.000 0.814 183 S HN 0.497 nan 8.310 nan 0.000 0.503 184 c N 2.960 121.517 118.600 -0.071 0.000 2.425 184 c HA -0.060 4.510 4.570 0.000 0.000 0.277 184 c C 2.048 176.111 174.090 -0.044 0.000 1.280 184 c CA 0.420 56.713 56.329 -0.060 0.000 1.744 184 c CB -0.972 41.505 42.510 -0.055 0.000 1.989 184 c HN 0.798 nan 8.230 nan 0.000 0.491 185 N N 0.202 118.881 118.700 -0.036 0.000 2.251 185 N HA 0.114 4.854 4.740 0.000 0.000 0.217 185 N C 0.754 176.250 175.510 -0.023 0.000 1.124 185 N CA 0.165 53.200 53.050 -0.024 0.000 0.843 185 N CB 0.346 38.823 38.487 -0.017 0.000 1.024 185 N HN 0.555 nan 8.380 nan 0.000 0.501 186 G N 1.131 109.912 108.800 -0.033 0.000 2.504 186 G HA2 0.209 4.169 3.960 0.000 0.000 0.257 186 G HA3 0.209 4.169 3.960 0.000 0.000 0.257 186 G C 1.264 176.152 174.900 -0.019 0.000 1.451 186 G CA -0.474 44.607 45.100 -0.032 0.000 1.059 186 G HN 0.183 nan 8.290 nan 0.000 0.550 187 I N -3.065 117.494 120.570 -0.017 0.000 3.111 187 I HA 0.167 4.337 4.170 0.000 0.000 0.272 187 I C 0.389 176.516 176.117 0.017 0.000 1.268 187 I CA 0.035 61.335 61.300 0.001 0.000 1.467 187 I CB -0.223 37.778 38.000 0.001 0.000 1.087 187 I HN 0.089 nan 8.210 nan 0.000 0.467 188 R N 0.437 120.944 120.500 0.012 0.000 3.059 188 R HA -0.112 4.228 4.340 0.000 0.000 0.251 188 R C -2.229 174.121 176.300 0.083 0.000 0.886 188 R CA 0.104 56.228 56.100 0.039 0.000 0.634 188 R CB -2.182 28.135 30.300 0.029 0.000 1.282 188 R HN 0.379 nan 8.270 nan 0.000 0.487 189 P HA 0.084 nan 4.420 nan 0.000 0.269 189 P C -0.081 177.359 177.300 0.233 0.000 1.217 189 P CA 0.124 63.359 63.100 0.224 0.000 0.783 189 P CB 0.610 32.506 31.700 0.327 0.000 0.898 190 R N 0.901 121.512 120.500 0.185 0.000 2.437 190 R HA 0.540 4.880 4.340 0.000 0.000 0.310 190 R C 0.439 176.581 176.300 -0.263 0.000 0.955 190 R CA -0.797 55.293 56.100 -0.017 0.000 0.851 190 R CB 1.638 31.944 30.300 0.010 0.000 1.161 190 R HN 0.557 nan 8.270 nan 0.000 0.446 191 G N 1.346 109.625 108.800 -0.869 0.000 2.554 191 G HA2 -0.107 3.853 3.960 0.000 0.000 0.238 191 G HA3 -0.107 3.853 3.960 0.000 0.000 0.238 191 G C 0.811 175.311 174.900 -0.668 0.000 1.259 191 G CA -0.501 43.637 45.100 -1.604 0.000 0.843 191 G HN 0.836 nan 8.290 nan 0.000 0.582 192 N N 0.804 119.213 118.700 -0.485 0.000 2.424 192 N HA -0.093 4.647 4.740 0.000 0.000 0.178 192 N C 1.563 177.002 175.510 -0.119 0.000 1.060 192 N CA 0.845 53.817 53.050 -0.130 0.000 0.901 192 N CB 0.126 38.642 38.487 0.049 0.000 0.979 192 N HN 0.266 nan 8.380 nan 0.000 0.451 193 V N 0.680 120.487 119.914 -0.179 0.000 2.436 193 V HA 0.267 4.387 4.120 0.000 0.000 0.240 193 V C 1.089 177.096 176.094 -0.144 0.000 1.040 193 V CA 0.727 62.954 62.300 -0.122 0.000 1.052 193 V CB 0.164 31.921 31.823 -0.111 0.000 0.707 193 V HN 0.131 nan 8.190 nan 0.000 0.469 194 I N -0.008 120.431 120.570 -0.219 0.000 2.499 194 I HA 0.375 4.545 4.170 0.000 0.000 0.288 194 I C -0.747 175.274 176.117 -0.160 0.000 1.048 194 I CA -0.047 61.147 61.300 -0.178 0.000 1.062 194 I CB 2.085 39.910 38.000 -0.292 0.000 1.238 194 I HN 0.074 nan 8.210 nan 0.000 0.426 195 S N 6.802 122.489 115.700 -0.023 0.000 2.498 195 S HA 0.269 4.739 4.470 0.000 0.000 0.317 195 S C -0.616 174.113 174.600 0.216 0.000 1.090 195 S CA -0.564 57.646 58.200 0.016 0.000 1.089 195 S CB 0.893 64.087 63.200 -0.010 0.000 0.997 195 S HN 0.624 nan 8.310 nan 0.000 0.470 196 W N 7.530 128.851 121.300 0.034 0.000 2.513 196 W HA -0.050 4.610 4.660 0.000 0.000 0.339 196 W C 0.165 176.775 176.519 0.150 0.000 1.257 196 W CA 0.194 57.616 57.345 0.128 0.000 1.280 196 W CB 0.084 29.592 29.460 0.080 0.000 1.214 196 W HN 0.817 nan 8.180 nan 0.000 0.567 197 M N 2.749 122.189 119.600 -0.268 0.000 2.907 197 M HA -0.298 4.182 4.480 0.000 0.000 0.186 197 M C 0.430 176.661 176.300 -0.114 0.000 0.631 197 M CA 1.667 56.774 55.300 -0.322 0.000 0.700 197 M CB -2.178 30.163 32.600 -0.432 0.000 2.523 197 M HN 0.611 nan 8.290 nan 0.000 0.323 198 E N -0.651 119.554 120.200 0.009 0.000 2.511 198 E HA 0.149 4.499 4.350 0.000 0.000 0.209 198 E C -0.114 176.515 176.600 0.049 0.000 0.986 198 E CA -0.092 56.315 56.400 0.011 0.000 0.974 198 E CB 0.866 30.580 29.700 0.024 0.000 1.030 198 E HN 0.435 nan 8.360 nan 0.000 0.490 199 D N 1.817 122.302 120.400 0.142 0.000 2.471 199 D HA 0.087 4.727 4.640 0.000 0.000 0.245 199 D C -0.330 176.111 176.300 0.236 0.000 1.116 199 D CA -0.097 54.038 54.000 0.225 0.000 0.853 199 D CB 1.849 42.848 40.800 0.330 0.000 1.123 199 D HN -0.021 nan 8.370 nan 0.000 0.540 200 S N 1.709 117.438 115.700 0.048 0.000 2.563 200 S HA 0.393 4.863 4.470 0.000 0.000 0.284 200 S C -0.132 174.390 174.600 -0.130 0.000 1.331 200 S CA -0.211 57.894 58.200 -0.159 0.000 1.047 200 S CB 0.057 63.166 63.200 -0.152 0.000 0.859 200 S HN 0.383 nan 8.310 nan 0.000 0.514 201 F N -0.943 118.823 119.950 -0.308 0.000 2.631 201 F HA 0.711 5.238 4.527 0.000 0.000 0.308 201 F C -1.187 174.450 175.800 -0.272 0.000 1.097 201 F CA -1.693 56.040 58.000 -0.445 0.000 0.952 201 F CB 0.644 39.048 39.000 -0.993 0.000 1.307 201 F HN 0.399 nan 8.300 nan 0.000 0.450 202 V N 2.449 122.390 119.914 0.045 0.000 2.546 202 V HA 0.691 4.811 4.120 0.000 0.000 0.284 202 V C 0.300 176.437 176.094 0.071 0.000 1.050 202 V CA -0.188 62.121 62.300 0.014 0.000 0.981 202 V CB 0.961 32.800 31.823 0.026 0.000 0.990 202 V HN 1.113 nan 8.190 nan 0.000 0.474 203 A N 4.011 126.844 122.820 0.023 0.000 2.304 203 A HA 0.750 5.070 4.320 0.000 0.000 0.323 203 A C -0.621 176.914 177.584 -0.082 0.000 1.195 203 A CA -0.377 51.662 52.037 0.003 0.000 0.826 203 A CB 0.975 20.005 19.000 0.049 0.000 1.184 203 A HN 0.777 nan 8.150 nan 0.000 0.496 204 D N 0.756 121.052 120.400 -0.174 0.000 2.583 204 D HA 0.409 5.049 4.640 0.000 0.000 0.248 204 D C -1.111 175.190 176.300 0.002 0.000 1.209 204 D CA 0.181 54.123 54.000 -0.097 0.000 0.848 204 D CB 1.561 42.296 40.800 -0.108 0.000 1.431 204 D HN 0.506 nan 8.370 nan 0.000 0.436 205 D N 0.833 121.287 120.400 0.091 0.000 2.699 205 D HA -0.090 4.550 4.640 0.000 0.000 0.239 205 D C 0.740 177.091 176.300 0.086 0.000 1.136 205 D CA 1.701 55.779 54.000 0.131 0.000 0.668 205 D CB -1.326 39.624 40.800 0.249 0.000 1.060 205 D HN 0.827 nan 8.370 nan 0.000 0.429 206 G N -1.544 107.283 108.800 0.045 0.000 2.198 206 G HA2 -0.181 3.779 3.960 0.000 0.000 0.257 206 G HA3 -0.181 3.779 3.960 0.000 0.000 0.257 206 G C 0.538 175.440 174.900 0.004 0.000 1.042 206 G CA 0.520 45.636 45.100 0.027 0.000 0.791 206 G HN 1.266 nan 8.290 nan 0.000 0.502 207 V N -1.668 118.224 119.914 -0.036 0.000 2.924 207 V HA 0.686 4.806 4.120 0.000 0.000 0.305 207 V C 0.991 177.036 176.094 -0.081 0.000 1.073 207 V CA -0.819 61.404 62.300 -0.129 0.000 1.098 207 V CB 1.310 32.977 31.823 -0.260 0.000 1.000 207 V HN 0.351 nan 8.190 nan 0.000 0.484 208 I N 3.161 123.680 120.570 -0.086 0.000 2.354 208 I HA 0.398 4.569 4.170 0.000 0.000 0.292 208 I C -0.404 175.714 176.117 0.003 0.000 0.989 208 I CA -0.780 60.511 61.300 -0.016 0.000 1.188 208 I CB 1.789 39.803 38.000 0.024 0.000 1.342 208 I HN 0.428 nan 8.210 nan 0.000 0.457 209 V N 5.918 125.848 119.914 0.026 0.000 2.406 209 V HA 0.731 4.851 4.120 0.000 0.000 0.272 209 V C 0.647 176.788 176.094 0.077 0.000 1.043 209 V CA 0.016 62.351 62.300 0.058 0.000 0.915 209 V CB 0.758 32.604 31.823 0.038 0.000 0.988 209 V HN 1.024 nan 8.190 nan 0.000 0.466 210 G N 4.745 113.614 108.800 0.116 0.000 2.846 210 G HA2 0.663 4.623 3.960 0.000 0.000 0.299 210 G HA3 0.663 4.623 3.960 0.000 0.000 0.299 210 G C -1.544 173.436 174.900 0.133 0.000 1.242 210 G CA -0.590 44.585 45.100 0.125 0.000 0.800 210 G HN 0.352 nan 8.290 nan 0.000 0.538 211 I N 1.041 121.687 120.570 0.126 0.000 2.509 211 I HA 0.459 4.629 4.170 0.000 0.000 0.293 211 I C 0.130 176.223 176.117 -0.039 0.000 1.020 211 I CA -0.692 60.616 61.300 0.014 0.000 1.088 211 I CB 1.525 39.472 38.000 -0.088 0.000 1.267 211 I HN 0.435 nan 8.210 nan 0.000 0.430 212 S N 4.764 120.400 115.700 -0.106 0.000 2.513 212 S HA 0.328 4.798 4.470 0.000 0.000 0.276 212 S C 0.036 174.383 174.600 -0.422 0.000 1.254 212 S CA -0.108 58.009 58.200 -0.138 0.000 1.053 212 S CB 0.116 63.079 63.200 -0.395 0.000 0.958 212 S HN 0.574 nan 8.310 nan 0.000 0.491 213 H N 4.094 123.154 119.070 -0.018 0.000 2.469 213 H HA 0.302 4.858 4.556 0.000 0.000 0.286 213 H C 1.106 176.340 175.328 -0.158 0.000 1.106 213 H CA -0.110 55.918 56.048 -0.034 0.000 1.055 213 H CB 0.149 29.965 29.762 0.089 0.000 1.618 213 H HN 0.685 nan 8.280 nan 0.000 0.559 214 M N -0.756 118.531 119.600 -0.521 0.000 2.132 214 M HA -0.150 4.330 4.480 0.000 0.000 0.263 214 M C 0.883 177.038 176.300 -0.242 0.000 1.065 214 M CA 1.821 56.772 55.300 -0.582 0.000 1.122 214 M CB 0.099 32.023 32.600 -1.127 0.000 1.365 214 M HN 0.453 nan 8.290 nan 0.000 0.411 215 c N -0.592 117.868 118.600 -0.233 0.000 2.469 215 c HA 0.261 4.831 4.570 0.000 0.000 0.309 215 c C 1.075 175.127 174.090 -0.063 0.000 1.385 215 c CA -0.273 55.981 56.329 -0.124 0.000 1.890 215 c CB 0.171 42.605 42.510 -0.127 0.000 2.245 215 c HN 0.420 nan 8.230 nan 0.000 0.530 216 S N 0.887 116.549 115.700 -0.063 0.000 2.454 216 S HA 0.634 5.104 4.470 0.000 0.000 0.306 216 S C -0.435 174.207 174.600 0.070 0.000 1.100 216 S CA -0.333 57.863 58.200 -0.007 0.000 1.087 216 S CB 0.998 64.186 63.200 -0.021 0.000 1.019 216 S HN 0.260 nan 8.310 nan 0.000 0.480 217 L N 0.000 121.286 121.223 0.106 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.947 54.840 0.179 0.000 0.813 217 L CB 0.000 42.112 42.059 0.088 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502