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 2c5d_1_D DATA FIRST_RESID 27 DATA SEQUENCE ESPFVGNPGN ITGARGLTGT LRcQLQVQGE PPEVHWLRDG QILELADSTQ DATA SEQUENCE TQVPLGEDEQ DDWIVVSQLR ITSLQLSDTG QYQcLVFLGH QTFVSQPGYV DATA SEQUENCE GLEGLPYFLE EPEDRTVAAN TPFNLScQAQ GPPEPVDLLW LQDAVPLATA DATA SEQUENCE PGHGPQRSLH VPGLNKTSSF ScEAHNAKGV TTSRTATITV LP 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.721 176.600 0.202 0.000 1.382 27 E CA 0.000 56.483 56.400 0.138 0.000 0.976 27 E CB 0.000 29.747 29.700 0.079 0.000 0.812 28 S N 1.693 117.520 115.700 0.212 0.000 2.523 28 S HA 0.192 4.662 4.470 0.000 0.000 0.275 28 S C -1.470 173.124 174.600 -0.010 0.000 1.281 28 S CA -1.290 57.065 58.200 0.258 0.000 1.050 28 S CB 0.659 64.066 63.200 0.345 0.000 0.937 28 S HN 0.323 nan 8.310 nan 0.000 0.492 29 P HA -0.060 nan 4.420 nan 0.000 0.220 29 P C 0.260 177.364 177.300 -0.327 0.000 1.148 29 P CA 0.626 63.472 63.100 -0.424 0.000 0.803 29 P CB -0.051 31.221 31.700 -0.713 0.000 0.782 30 F N -0.558 119.346 119.950 -0.077 0.000 2.539 30 F HA 0.017 4.544 4.527 0.000 0.000 0.340 30 F C 1.987 177.771 175.800 -0.026 0.000 1.185 30 F CA 0.165 58.136 58.000 -0.048 0.000 1.333 30 F CB 0.420 39.399 39.000 -0.035 0.000 1.152 30 F HN -0.346 nan 8.300 nan 0.000 0.602 31 V N 0.008 120.040 119.914 0.196 0.000 3.264 31 V HA 0.293 4.413 4.120 0.000 0.000 0.262 31 V C 0.396 176.551 176.094 0.101 0.000 1.616 31 V CA 0.382 62.746 62.300 0.107 0.000 1.033 31 V CB 0.701 32.558 31.823 0.057 0.000 0.865 31 V HN 0.870 nan 8.190 nan 0.000 0.420 32 G N 0.813 109.691 108.800 0.130 0.000 2.643 32 G HA2 0.572 4.532 3.960 0.000 0.000 0.305 32 G HA3 0.572 4.532 3.960 0.000 0.000 0.305 32 G C -1.268 173.677 174.900 0.076 0.000 1.387 32 G CA -0.342 44.813 45.100 0.091 0.000 0.982 32 G HN 0.050 nan 8.290 nan 0.000 0.501 33 N N 1.448 120.163 118.700 0.025 0.000 2.459 33 N HA 0.498 5.238 4.740 0.000 0.000 0.288 33 N C -2.669 172.846 175.510 0.009 0.000 1.186 33 N CA -1.165 51.861 53.050 -0.041 0.000 0.917 33 N CB 2.168 40.616 38.487 -0.065 0.000 1.219 33 N HN 0.187 nan 8.380 nan 0.000 0.525 34 P HA 0.084 nan 4.420 nan 0.000 0.268 34 P C 0.269 177.603 177.300 0.056 0.000 1.208 34 P CA -0.074 63.083 63.100 0.095 0.000 0.777 34 P CB 0.464 32.259 31.700 0.158 0.000 0.875 35 G N 1.521 110.357 108.800 0.060 0.000 3.022 35 G HA2 0.299 4.259 3.960 0.000 0.000 0.157 35 G HA3 0.299 4.259 3.960 0.000 0.000 0.157 35 G C -0.606 174.333 174.900 0.066 0.000 1.468 35 G CA -0.331 44.802 45.100 0.056 0.000 1.058 35 G HN 0.525 nan 8.290 nan 0.000 0.581 36 N N -0.250 118.488 118.700 0.062 0.000 2.264 36 N HA 0.418 5.158 4.740 0.000 0.000 0.288 36 N C -1.272 174.256 175.510 0.030 0.000 1.094 36 N CA -0.297 52.801 53.050 0.079 0.000 0.817 36 N CB 2.681 41.248 38.487 0.134 0.000 1.604 36 N HN 0.609 nan 8.380 nan 0.000 0.473 37 I N -1.209 119.367 120.570 0.010 0.000 2.468 37 I HA 0.546 4.716 4.170 0.000 0.000 0.285 37 I C -0.533 175.580 176.117 -0.007 0.000 1.039 37 I CA -0.674 60.615 61.300 -0.018 0.000 1.074 37 I CB 1.921 39.880 38.000 -0.067 0.000 1.228 37 I HN 0.318 nan 8.210 nan 0.000 0.436 38 T N 1.897 116.450 114.554 -0.002 0.000 2.861 38 T HA 0.950 5.300 4.350 0.000 0.000 0.287 38 T C -0.090 174.604 174.700 -0.010 0.000 1.003 38 T CA -0.567 61.533 62.100 0.000 0.000 0.977 38 T CB 1.879 70.753 68.868 0.009 0.000 0.996 38 T HN 1.197 nan 8.240 nan 0.000 0.448 39 G N 0.509 109.300 108.800 -0.015 0.000 2.488 39 G HA2 0.706 4.666 3.960 0.000 0.000 0.301 39 G HA3 0.706 4.666 3.960 0.000 0.000 0.301 39 G C -0.908 173.980 174.900 -0.021 0.000 1.339 39 G CA -0.452 44.638 45.100 -0.018 0.000 0.803 39 G HN 1.030 nan 8.290 nan 0.000 0.482 40 A N -0.319 122.489 122.820 -0.019 0.000 2.313 40 A HA 0.699 5.019 4.320 0.000 0.000 0.261 40 A C 0.862 178.429 177.584 -0.028 0.000 1.090 40 A CA -0.260 51.765 52.037 -0.020 0.000 0.807 40 A CB 0.177 19.171 19.000 -0.010 0.000 1.055 40 A HN 0.733 nan 8.150 nan 0.000 0.492 41 R N -0.491 119.987 120.500 -0.037 0.000 2.698 41 R HA 0.327 4.667 4.340 0.000 0.000 0.266 41 R C 1.385 177.670 176.300 -0.026 0.000 1.026 41 R CA 1.149 57.220 56.100 -0.049 0.000 1.102 41 R CB -0.031 30.219 30.300 -0.082 0.000 0.978 41 R HN 1.468 nan 8.270 nan 0.000 0.436 42 G N 1.671 110.454 108.800 -0.028 0.000 2.454 42 G HA2 -0.305 3.655 3.960 0.000 0.000 0.225 42 G HA3 -0.305 3.655 3.960 0.000 0.000 0.225 42 G C 0.226 175.111 174.900 -0.024 0.000 1.138 42 G CA 0.070 45.159 45.100 -0.018 0.000 0.667 42 G HN 0.577 nan 8.290 nan 0.000 0.512 43 L N 2.943 124.150 121.223 -0.026 0.000 2.593 43 L HA 0.469 4.809 4.340 0.000 0.000 0.287 43 L C 0.989 177.833 176.870 -0.044 0.000 1.243 43 L CA 0.869 55.690 54.840 -0.031 0.000 0.890 43 L CB 0.536 42.577 42.059 -0.031 0.000 1.134 43 L HN 0.666 nan 8.230 nan 0.000 0.502 44 T N 2.290 116.816 114.554 -0.046 0.000 2.824 44 T HA 0.841 5.191 4.350 0.000 0.000 0.280 44 T C -0.017 174.641 174.700 -0.069 0.000 0.995 44 T CA -0.050 62.014 62.100 -0.060 0.000 1.009 44 T CB 1.741 70.578 68.868 -0.053 0.000 0.955 44 T HN 0.950 nan 8.240 nan 0.000 0.452 45 G N 1.042 109.784 108.800 -0.096 0.000 2.649 45 G HA2 0.729 4.689 3.960 0.000 0.000 0.290 45 G HA3 0.729 4.689 3.960 0.000 0.000 0.290 45 G C -0.920 173.893 174.900 -0.145 0.000 1.426 45 G CA -0.566 44.472 45.100 -0.103 0.000 0.794 45 G HN 1.185 nan 8.290 nan 0.000 0.483 46 T N -1.669 112.801 114.554 -0.139 0.000 2.912 46 T HA 0.724 5.074 4.350 0.000 0.000 0.299 46 T C -0.699 173.896 174.700 -0.174 0.000 1.052 46 T CA -0.674 61.318 62.100 -0.180 0.000 0.996 46 T CB 1.639 70.430 68.868 -0.128 0.000 1.070 46 T HN 0.460 nan 8.240 nan 0.000 0.465 47 L N 2.462 123.523 121.223 -0.271 0.000 2.334 47 L HA 0.839 5.179 4.340 0.000 0.000 0.272 47 L C 0.173 177.030 176.870 -0.022 0.000 1.020 47 L CA -1.115 53.613 54.840 -0.187 0.000 0.812 47 L CB 1.751 43.580 42.059 -0.382 0.000 1.264 47 L HN 0.920 nan 8.230 nan 0.000 0.439 48 R N 1.580 122.207 120.500 0.211 0.000 2.536 48 R HA 0.621 4.961 4.340 0.000 0.000 0.269 48 R C -1.476 174.989 176.300 0.275 0.000 1.113 48 R CA -0.828 55.468 56.100 0.326 0.000 0.948 48 R CB 1.042 31.439 30.300 0.162 0.000 1.237 48 R HN 0.725 nan 8.270 nan 0.000 0.441 49 c N 1.620 120.373 118.600 0.255 0.000 2.614 49 c HA 0.834 5.404 4.570 0.000 0.000 0.320 49 c C -0.765 173.417 174.090 0.152 0.000 1.200 49 c CA -0.794 55.608 56.329 0.121 0.000 1.700 49 c CB 1.311 43.794 42.510 -0.046 0.000 2.275 49 c HN 1.038 nan 8.230 nan 0.000 0.492 50 Q N 3.426 123.327 119.800 0.169 0.000 2.337 50 Q HA 0.690 5.031 4.340 0.000 0.000 0.260 50 Q C -0.980 175.082 176.000 0.104 0.000 0.982 50 Q CA -0.590 55.286 55.803 0.121 0.000 0.734 50 Q CB 1.065 29.854 28.738 0.085 0.000 1.272 50 Q HN 0.982 nan 8.270 nan 0.000 0.461 51 L N -0.271 120.945 121.223 -0.011 0.000 2.400 51 L HA 0.699 5.039 4.340 0.000 0.000 0.264 51 L C -0.563 176.229 176.870 -0.130 0.000 1.061 51 L CA -1.028 53.699 54.840 -0.187 0.000 0.799 51 L CB 1.636 43.314 42.059 -0.634 0.000 1.240 51 L HN 0.803 nan 8.230 nan 0.000 0.461 52 Q N 1.632 121.345 119.800 -0.144 0.000 2.292 52 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 52 Q C -1.276 174.662 176.000 -0.104 0.000 1.024 52 Q CA -0.730 55.028 55.803 -0.074 0.000 0.768 52 Q CB 2.287 31.003 28.738 -0.037 0.000 1.250 52 Q HN 0.740 nan 8.270 nan 0.000 0.447 53 V N 0.411 120.294 119.914 -0.052 0.000 3.158 53 V HA 0.580 4.700 4.120 0.000 0.000 0.315 53 V C -0.957 175.158 176.094 0.035 0.000 1.148 53 V CA -1.011 61.251 62.300 -0.064 0.000 1.042 53 V CB 1.869 33.620 31.823 -0.120 0.000 1.101 53 V HN 0.869 nan 8.190 nan 0.000 0.448 54 Q N 1.202 121.009 119.800 0.011 0.000 2.360 54 Q HA 0.549 4.889 4.340 0.000 0.000 0.254 54 Q C 0.213 176.275 176.000 0.104 0.000 0.975 54 Q CA 0.461 56.295 55.803 0.052 0.000 0.912 54 Q CB 0.602 29.343 28.738 0.005 0.000 1.212 54 Q HN 2.096 nan 8.270 nan 0.000 0.452 55 G N 3.227 112.172 108.800 0.242 0.000 2.880 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.686 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.686 55 G C -0.522 174.470 174.900 0.154 0.000 1.505 55 G CA 0.028 45.303 45.100 0.293 0.000 1.057 55 G HN 0.984 nan 8.290 nan 0.000 0.599 56 E N 0.600 120.865 120.200 0.108 0.000 0.981 56 E HA -0.141 4.209 4.350 0.000 0.000 0.304 56 E C -0.808 175.570 176.600 -0.369 0.000 1.010 56 E CA 1.115 57.369 56.400 -0.243 0.000 1.090 56 E CB -0.060 29.584 29.700 -0.093 0.000 0.712 56 E HN 0.629 nan 8.360 nan 0.000 0.321 57 P HA 0.062 nan 4.420 nan 0.000 0.266 57 P C -2.298 174.821 177.300 -0.301 0.000 1.193 57 P CA -0.813 62.008 63.100 -0.465 0.000 0.770 57 P CB 0.233 31.566 31.700 -0.612 0.000 0.836 58 P HA 0.232 nan 4.420 nan 0.000 0.278 58 P C -0.456 176.754 177.300 -0.149 0.000 1.258 58 P CA -0.357 62.665 63.100 -0.129 0.000 0.811 58 P CB 0.909 32.553 31.700 -0.092 0.000 1.063 59 E N 0.400 120.534 120.200 -0.110 0.000 2.289 59 E HA 0.277 4.627 4.350 0.000 0.000 0.278 59 E C -0.907 175.505 176.600 -0.314 0.000 1.032 59 E CA -0.842 55.441 56.400 -0.194 0.000 0.854 59 E CB 0.993 30.587 29.700 -0.176 0.000 1.046 59 E HN 0.176 nan 8.360 nan 0.000 0.409 60 V N 6.797 126.522 119.914 -0.315 0.000 2.407 60 V HA 0.271 4.391 4.120 0.000 0.000 0.278 60 V C -0.798 175.054 176.094 -0.403 0.000 1.037 60 V CA -0.349 61.761 62.300 -0.317 0.000 0.900 60 V CB 0.890 32.589 31.823 -0.207 0.000 0.983 60 V HN 0.769 nan 8.190 nan 0.000 0.459 61 H N 4.180 123.147 119.070 -0.173 0.000 2.544 61 H HA 0.388 4.944 4.556 0.000 0.000 0.342 61 H C -1.340 173.848 175.328 -0.232 0.000 1.185 61 H CA -0.333 55.658 56.048 -0.096 0.000 1.264 61 H CB 1.452 31.162 29.762 -0.088 0.000 1.607 61 H HN 0.710 nan 8.280 nan 0.000 0.550 62 W N 1.161 122.550 121.300 0.149 0.000 2.587 62 W HA 0.449 5.109 4.660 0.000 0.000 0.324 62 W C -0.631 175.929 176.519 0.068 0.000 1.040 62 W CA -0.436 56.971 57.345 0.103 0.000 1.222 62 W CB 1.162 30.695 29.460 0.122 0.000 1.381 62 W HN 0.152 nan 8.180 nan 0.000 0.483 63 L N 4.270 125.627 121.223 0.223 0.000 2.313 63 L HA 0.578 4.918 4.340 0.000 0.000 0.283 63 L C 0.117 176.993 176.870 0.010 0.000 1.013 63 L CA -1.054 53.833 54.840 0.078 0.000 0.816 63 L CB 1.555 43.603 42.059 -0.020 0.000 1.236 63 L HN 0.330 nan 8.230 nan 0.000 0.419 64 R N 3.841 124.262 120.500 -0.133 0.000 2.409 64 R HA 0.204 4.544 4.340 0.000 0.000 0.313 64 R C -1.029 175.104 176.300 -0.279 0.000 0.953 64 R CA -0.315 55.511 56.100 -0.456 0.000 0.849 64 R CB 0.966 30.850 30.300 -0.693 0.000 1.171 64 R HN 0.688 nan 8.270 nan 0.000 0.458 65 D N 3.359 123.610 120.400 -0.247 0.000 2.870 65 D HA -0.166 4.474 4.640 0.000 0.000 0.228 65 D C 0.796 177.043 176.300 -0.089 0.000 1.147 65 D CA 1.926 55.845 54.000 -0.135 0.000 0.757 65 D CB -1.041 39.690 40.800 -0.115 0.000 1.091 65 D HN 1.065 nan 8.370 nan 0.000 0.429 66 G N -0.985 107.763 108.800 -0.088 0.000 2.205 66 G HA2 -0.373 3.588 3.960 0.000 0.000 0.261 66 G HA3 -0.373 3.588 3.960 0.000 0.000 0.261 66 G C 0.335 175.208 174.900 -0.046 0.000 0.980 66 G CA 0.802 45.867 45.100 -0.058 0.000 0.632 66 G HN 0.526 nan 8.290 nan 0.000 0.533 67 Q N -0.290 119.480 119.800 -0.050 0.000 2.204 67 Q HA 0.636 4.976 4.340 0.000 0.000 0.254 67 Q C 0.254 176.248 176.000 -0.011 0.000 0.981 67 Q CA -1.072 54.714 55.803 -0.028 0.000 0.897 67 Q CB 1.310 30.032 28.738 -0.027 0.000 1.273 67 Q HN 0.196 nan 8.270 nan 0.000 0.464 68 I N 2.171 122.745 120.570 0.007 0.000 2.416 68 I HA 0.062 4.232 4.170 0.000 0.000 0.288 68 I C -0.059 176.096 176.117 0.064 0.000 1.051 68 I CA 0.121 61.442 61.300 0.035 0.000 1.375 68 I CB 0.374 38.383 38.000 0.015 0.000 1.407 68 I HN 0.494 nan 8.210 nan 0.000 0.516 69 L N 7.198 128.494 121.223 0.122 0.000 2.334 69 L HA 0.115 4.455 4.340 0.000 0.000 0.286 69 L C 1.525 178.477 176.870 0.137 0.000 1.108 69 L CA -0.231 54.689 54.840 0.134 0.000 0.875 69 L CB 0.539 42.720 42.059 0.203 0.000 1.246 69 L HN 0.554 nan 8.230 nan 0.000 0.439 70 E N 3.507 123.764 120.200 0.095 0.000 2.072 70 E HA -0.014 4.336 4.350 0.000 0.000 0.190 70 E C 0.326 176.978 176.600 0.086 0.000 0.982 70 E CA 1.064 57.519 56.400 0.092 0.000 0.803 70 E CB 0.174 29.911 29.700 0.063 0.000 0.755 70 E HN 0.514 nan 8.360 nan 0.000 0.453 71 L N 0.842 122.106 121.223 0.068 0.000 2.356 71 L HA 0.600 4.940 4.340 0.000 0.000 0.264 71 L C -0.397 176.499 176.870 0.043 0.000 1.029 71 L CA -0.685 54.186 54.840 0.052 0.000 0.897 71 L CB 1.233 43.313 42.059 0.036 0.000 1.256 71 L HN -0.153 nan 8.230 nan 0.000 0.444 72 A N 1.274 124.120 122.820 0.043 0.000 2.549 72 A HA 0.620 4.940 4.320 0.000 0.000 0.297 72 A C -1.352 176.225 177.584 -0.012 0.000 1.061 72 A CA -0.714 51.328 52.037 0.008 0.000 0.690 72 A CB 1.542 20.546 19.000 0.008 0.000 1.287 72 A HN 0.482 nan 8.150 nan 0.000 0.402 73 D N 2.083 122.454 120.400 -0.049 0.000 2.371 73 D HA 0.474 5.114 4.640 0.000 0.000 0.256 73 D C 0.285 176.536 176.300 -0.082 0.000 1.193 73 D CA 1.109 55.078 54.000 -0.052 0.000 0.881 73 D CB 0.721 41.483 40.800 -0.063 0.000 1.143 73 D HN 0.598 nan 8.370 nan 0.000 0.473 74 S N 0.602 116.283 115.700 -0.030 0.000 2.618 74 S HA 0.803 5.273 4.470 0.000 0.000 0.277 74 S C -0.627 173.989 174.600 0.027 0.000 1.138 74 S CA -0.928 57.269 58.200 -0.005 0.000 0.844 74 S CB 2.109 65.370 63.200 0.101 0.000 1.127 74 S HN 0.181 nan 8.310 nan 0.000 0.474 75 T N 2.002 116.588 114.554 0.052 0.000 3.066 75 T HA 0.378 4.728 4.350 0.000 0.000 0.318 75 T C -1.241 173.498 174.700 0.064 0.000 0.979 75 T CA -0.543 61.583 62.100 0.043 0.000 1.025 75 T CB 1.169 70.050 68.868 0.022 0.000 1.002 75 T HN 0.635 nan 8.240 nan 0.000 0.453 76 Q N 1.665 121.493 119.800 0.047 0.000 2.257 76 Q HA 0.560 4.900 4.340 0.000 0.000 0.255 76 Q C -0.418 175.596 176.000 0.023 0.000 0.920 76 Q CA -0.650 55.175 55.803 0.035 0.000 0.927 76 Q CB 1.414 30.152 28.738 -0.001 0.000 1.229 76 Q HN 0.399 nan 8.270 nan 0.000 0.433 77 T N 3.452 118.026 114.554 0.033 0.000 2.791 77 T HA 0.254 4.604 4.350 0.000 0.000 0.288 77 T C -0.733 174.000 174.700 0.055 0.000 0.999 77 T CA -0.628 61.497 62.100 0.043 0.000 0.952 77 T CB 0.682 69.580 68.868 0.050 0.000 0.938 77 T HN 0.407 nan 8.240 nan 0.000 0.444 78 Q N 2.148 121.990 119.800 0.070 0.000 2.293 78 Q HA 0.674 5.014 4.340 0.000 0.000 0.261 78 Q C -1.018 175.178 176.000 0.327 0.000 0.960 78 Q CA -0.928 54.960 55.803 0.142 0.000 0.882 78 Q CB 2.404 31.119 28.738 -0.040 0.000 1.275 78 Q HN 0.345 nan 8.270 nan 0.000 0.445 79 V N 4.230 124.388 119.914 0.406 0.000 2.443 79 V HA 0.358 4.478 4.120 0.000 0.000 0.293 79 V C -2.261 173.879 176.094 0.077 0.000 1.021 79 V CA -1.878 60.569 62.300 0.245 0.000 0.848 79 V CB 1.826 33.709 31.823 0.101 0.000 0.998 79 V HN 0.688 nan 8.190 nan 0.000 0.424 80 P HA 0.272 nan 4.420 nan 0.000 0.276 80 P C 0.286 177.255 177.300 -0.552 0.000 1.235 80 P CA -0.048 62.333 63.100 -1.199 0.000 0.772 80 P CB 1.699 32.554 31.700 -1.408 0.000 0.871 81 L N 2.047 122.981 121.223 -0.482 0.000 2.463 81 L HA 0.210 4.550 4.340 0.000 0.000 0.219 81 L C 1.736 178.463 176.870 -0.239 0.000 1.088 81 L CA 0.536 55.220 54.840 -0.260 0.000 0.849 81 L CB -0.303 41.654 42.059 -0.171 0.000 1.012 81 L HN 0.471 nan 8.230 nan 0.000 0.468 82 G N -0.730 107.882 108.800 -0.313 0.000 2.543 82 G HA2 0.151 4.111 3.960 0.000 0.000 0.267 82 G HA3 0.151 4.111 3.960 0.000 0.000 0.267 82 G C 0.218 174.999 174.900 -0.199 0.000 1.406 82 G CA -0.154 44.814 45.100 -0.220 0.000 1.048 82 G HN -0.036 nan 8.290 nan 0.000 0.548 83 E N -1.226 118.890 120.200 -0.141 0.000 2.431 83 E HA 0.188 4.538 4.350 0.000 0.000 0.200 83 E C 0.124 176.666 176.600 -0.097 0.000 0.995 83 E CA 0.093 56.429 56.400 -0.107 0.000 0.915 83 E CB 0.492 30.149 29.700 -0.071 0.000 0.930 83 E HN 0.332 nan 8.360 nan 0.000 0.496 84 D N -0.862 119.478 120.400 -0.101 0.000 2.654 84 D HA 0.180 4.820 4.640 0.000 0.000 0.255 84 D C -0.122 176.139 176.300 -0.065 0.000 1.101 84 D CA -0.298 53.669 54.000 -0.056 0.000 1.116 84 D CB 1.214 42.001 40.800 -0.021 0.000 1.348 84 D HN -0.155 nan 8.370 nan 0.000 0.609 85 E N -0.205 120.029 120.200 0.056 0.000 2.445 85 E HA 0.004 4.354 4.350 0.000 0.000 0.189 85 E C 0.245 177.021 176.600 0.295 0.000 1.069 85 E CA 0.300 56.851 56.400 0.251 0.000 0.871 85 E CB 0.423 30.310 29.700 0.311 0.000 0.991 85 E HN 0.094 nan 8.360 nan 0.000 0.481 86 Q N 0.229 120.104 119.800 0.125 0.000 2.179 86 Q HA 0.114 4.454 4.340 0.000 0.000 0.213 86 Q C -0.671 175.365 176.000 0.060 0.000 0.833 86 Q CA 0.106 55.974 55.803 0.108 0.000 0.990 86 Q CB 0.769 29.541 28.738 0.058 0.000 1.132 86 Q HN 0.135 nan 8.270 nan 0.000 0.493 87 D N -0.599 119.799 120.400 -0.002 0.000 2.560 87 D HA 0.180 4.821 4.640 0.000 0.000 0.277 87 D C -0.579 175.687 176.300 -0.056 0.000 1.194 87 D CA -0.576 53.389 54.000 -0.057 0.000 1.092 87 D CB 0.398 41.124 40.800 -0.123 0.000 1.169 87 D HN -0.168 nan 8.370 nan 0.000 0.607 88 D N -0.686 119.659 120.400 -0.091 0.000 2.389 88 D HA 0.277 4.918 4.640 0.000 0.000 0.247 88 D C -0.746 175.480 176.300 -0.124 0.000 1.128 88 D CA 0.325 54.298 54.000 -0.045 0.000 0.884 88 D CB 0.371 41.144 40.800 -0.044 0.000 1.194 88 D HN 0.148 nan 8.370 nan 0.000 0.441 89 W N 1.486 122.753 121.300 -0.056 0.000 2.799 89 W HA 0.572 5.232 4.660 0.000 0.000 0.349 89 W C -0.408 176.074 176.519 -0.062 0.000 1.100 89 W CA -0.731 56.582 57.345 -0.054 0.000 1.174 89 W CB 1.133 30.558 29.460 -0.057 0.000 1.427 89 W HN 0.080 nan 8.180 nan 0.000 0.547 90 I N 3.155 123.891 120.570 0.278 0.000 2.382 90 I HA 0.319 4.489 4.170 0.000 0.000 0.286 90 I C -0.736 175.459 176.117 0.129 0.000 1.002 90 I CA -0.912 60.468 61.300 0.134 0.000 1.135 90 I CB 0.906 38.955 38.000 0.082 0.000 1.288 90 I HN -0.055 nan 8.210 nan 0.000 0.448 91 V N 7.244 127.186 119.914 0.046 0.000 2.547 91 V HA 0.540 4.660 4.120 0.000 0.000 0.299 91 V C -0.207 175.896 176.094 0.015 0.000 1.040 91 V CA -0.664 61.640 62.300 0.005 0.000 0.913 91 V CB 2.324 34.102 31.823 -0.075 0.000 0.992 91 V HN 0.386 nan 8.190 nan 0.000 0.449 92 V N 2.835 122.770 119.914 0.035 0.000 2.612 92 V HA 0.518 4.638 4.120 0.000 0.000 0.301 92 V C -0.351 175.795 176.094 0.085 0.000 1.059 92 V CA -0.291 62.048 62.300 0.065 0.000 0.886 92 V CB 1.975 33.840 31.823 0.069 0.000 1.007 92 V HN 0.865 nan 8.190 nan 0.000 0.426 93 S N 4.470 120.250 115.700 0.133 0.000 2.473 93 S HA 0.699 5.169 4.470 0.000 0.000 0.307 93 S C -0.790 174.040 174.600 0.382 0.000 1.094 93 S CA -0.610 57.722 58.200 0.220 0.000 1.070 93 S CB 1.455 64.778 63.200 0.205 0.000 1.019 93 S HN 0.865 nan 8.310 nan 0.000 0.480 94 Q N 3.946 123.919 119.800 0.288 0.000 2.310 94 Q HA 0.595 4.935 4.340 0.000 0.000 0.270 94 Q C -1.236 174.735 176.000 -0.049 0.000 1.025 94 Q CA -1.008 54.901 55.803 0.178 0.000 0.772 94 Q CB 1.579 30.356 28.738 0.065 0.000 1.253 94 Q HN 0.529 nan 8.270 nan 0.000 0.450 95 L N 2.455 123.388 121.223 -0.482 0.000 2.326 95 L HA 0.491 4.831 4.340 0.000 0.000 0.278 95 L C -0.776 175.786 176.870 -0.514 0.000 1.092 95 L CA 0.047 54.390 54.840 -0.829 0.000 0.810 95 L CB 1.141 42.097 42.059 -1.840 0.000 1.153 95 L HN 0.814 nan 8.230 nan 0.000 0.439 96 R N 5.390 125.678 120.500 -0.353 0.000 2.534 96 R HA 0.610 4.950 4.340 0.000 0.000 0.301 96 R C -1.463 174.699 176.300 -0.230 0.000 0.961 96 R CA -0.605 55.345 56.100 -0.250 0.000 0.871 96 R CB 1.032 31.241 30.300 -0.153 0.000 1.170 96 R HN 0.764 nan 8.270 nan 0.000 0.446 97 I N 4.804 125.241 120.570 -0.223 0.000 2.339 97 I HA 0.210 4.380 4.170 0.000 0.000 0.290 97 I C 1.207 177.253 176.117 -0.118 0.000 0.994 97 I CA -0.630 60.565 61.300 -0.175 0.000 1.191 97 I CB 1.929 39.807 38.000 -0.204 0.000 1.343 97 I HN 0.794 nan 8.210 nan 0.000 0.458 98 T N 1.587 116.090 114.554 -0.086 0.000 2.793 98 T HA -0.079 4.271 4.350 0.000 0.000 0.228 98 T C 1.023 175.692 174.700 -0.052 0.000 1.086 98 T CA 0.134 62.197 62.100 -0.062 0.000 1.743 98 T CB -0.232 68.609 68.868 -0.046 0.000 1.187 98 T HN 0.479 nan 8.240 nan 0.000 0.404 99 S N 2.137 117.813 115.700 -0.039 0.000 2.494 99 S HA 0.297 4.767 4.470 0.000 0.000 0.312 99 S C -0.153 174.424 174.600 -0.038 0.000 1.121 99 S CA -0.829 57.351 58.200 -0.032 0.000 1.068 99 S CB -1.169 62.018 63.200 -0.022 0.000 1.141 99 S HN 0.482 nan 8.310 nan 0.000 0.527 100 L N 6.857 128.053 121.223 -0.044 0.000 2.615 100 L HA 0.192 4.532 4.340 0.000 0.000 0.271 100 L C 0.261 177.106 176.870 -0.042 0.000 1.183 100 L CA 0.857 55.670 54.840 -0.046 0.000 0.933 100 L CB -0.189 41.840 42.059 -0.050 0.000 1.199 100 L HN 0.819 nan 8.230 nan 0.000 0.487 101 Q N 3.591 123.368 119.800 -0.037 0.000 3.018 101 Q HA 0.345 4.685 4.340 0.000 0.000 0.209 101 Q C 0.480 176.455 176.000 -0.042 0.000 1.036 101 Q CA -0.735 55.039 55.803 -0.048 0.000 0.886 101 Q CB 0.368 29.081 28.738 -0.041 0.000 2.058 101 Q HN 0.487 nan 8.270 nan 0.000 0.452 102 L N 1.006 122.198 121.223 -0.051 0.000 2.068 102 L HA -0.083 4.257 4.340 0.000 0.000 0.204 102 L C 2.508 179.373 176.870 -0.009 0.000 1.076 102 L CA 2.473 57.289 54.840 -0.039 0.000 0.753 102 L CB -0.575 41.450 42.059 -0.057 0.000 0.910 102 L HN 0.925 nan 8.230 nan 0.000 0.439 103 S N -1.227 114.470 115.700 -0.005 0.000 2.383 103 S HA -0.217 4.253 4.470 0.000 0.000 0.229 103 S C 1.536 176.159 174.600 0.040 0.000 1.030 103 S CA 1.350 59.556 58.200 0.010 0.000 1.002 103 S CB -0.922 62.282 63.200 0.006 0.000 0.829 103 S HN 0.491 nan 8.310 nan 0.000 0.467 104 D N 1.636 122.068 120.400 0.053 0.000 2.403 104 D HA 0.035 4.675 4.640 0.000 0.000 0.227 104 D C 0.670 177.083 176.300 0.189 0.000 0.995 104 D CA 0.751 54.824 54.000 0.122 0.000 0.928 104 D CB -0.690 40.144 40.800 0.057 0.000 0.887 104 D HN 0.462 nan 8.370 nan 0.000 0.529 105 T N -0.307 114.314 114.554 0.112 0.000 2.851 105 T HA 0.496 4.846 4.350 0.000 0.000 0.298 105 T C 0.311 175.081 174.700 0.117 0.000 0.977 105 T CA 0.209 62.382 62.100 0.121 0.000 1.126 105 T CB 0.647 69.551 68.868 0.060 0.000 0.916 105 T HN 0.273 nan 8.240 nan 0.000 0.529 106 G N 3.604 112.510 108.800 0.176 0.000 2.333 106 G HA2 0.273 4.233 3.960 0.000 0.000 0.288 106 G HA3 0.273 4.233 3.960 0.000 0.000 0.288 106 G C -1.898 173.082 174.900 0.133 0.000 1.286 106 G CA -0.876 44.269 45.100 0.075 0.000 0.865 106 G HN 0.714 nan 8.290 nan 0.000 0.506 107 Q N -0.039 119.752 119.800 -0.016 0.000 2.290 107 Q HA 0.605 4.945 4.340 0.000 0.000 0.259 107 Q C -1.573 174.289 176.000 -0.231 0.000 0.941 107 Q CA -0.404 55.337 55.803 -0.104 0.000 0.912 107 Q CB 2.082 30.792 28.738 -0.047 0.000 1.244 107 Q HN 0.470 nan 8.270 nan 0.000 0.441 108 Y N 1.351 121.561 120.300 -0.150 0.000 2.446 108 Y HA 0.333 4.883 4.550 0.000 0.000 0.338 108 Y C -0.016 175.883 175.900 -0.001 0.000 1.055 108 Y CA -0.535 57.572 58.100 0.011 0.000 1.101 108 Y CB 2.136 40.653 38.460 0.094 0.000 1.221 108 Y HN 0.544 nan 8.280 nan 0.000 0.460 109 Q N 0.480 120.392 119.800 0.187 0.000 2.472 109 Q HA 0.614 4.954 4.340 0.000 0.000 0.281 109 Q C -1.822 174.019 176.000 -0.266 0.000 0.997 109 Q CA -0.923 54.837 55.803 -0.071 0.000 0.828 109 Q CB 1.451 30.088 28.738 -0.168 0.000 1.443 109 Q HN 0.588 nan 8.270 nan 0.000 0.390 110 c N 1.456 119.701 118.600 -0.591 0.000 2.466 110 c HA 0.761 5.332 4.570 0.000 0.000 0.379 110 c C -0.442 173.457 174.090 -0.319 0.000 1.251 110 c CA -0.317 55.583 56.329 -0.715 0.000 2.263 110 c CB 0.422 42.495 42.510 -0.728 0.000 2.511 110 c HN 0.724 nan 8.230 nan 0.000 0.573 111 L N 4.286 125.400 121.223 -0.181 0.000 2.438 111 L HA 0.811 5.151 4.340 0.000 0.000 0.270 111 L C -0.588 176.224 176.870 -0.098 0.000 0.972 111 L CA -0.077 54.717 54.840 -0.076 0.000 0.831 111 L CB 1.736 43.689 42.059 -0.176 0.000 1.273 111 L HN 0.638 nan 8.230 nan 0.000 0.405 112 V N 0.782 120.661 119.914 -0.060 0.000 2.789 112 V HA 0.651 4.771 4.120 0.000 0.000 0.311 112 V C -1.003 175.038 176.094 -0.088 0.000 1.073 112 V CA -0.656 61.560 62.300 -0.141 0.000 0.921 112 V CB 1.806 33.528 31.823 -0.168 0.000 1.009 112 V HN 0.554 nan 8.190 nan 0.000 0.426 113 F N 4.097 124.134 119.950 0.146 0.000 2.391 113 F HA 0.632 5.159 4.527 0.000 0.000 0.359 113 F C 0.255 176.118 175.800 0.106 0.000 1.122 113 F CA -1.000 57.090 58.000 0.151 0.000 1.120 113 F CB 1.398 40.471 39.000 0.122 0.000 1.142 113 F HN 0.326 nan 8.300 nan 0.000 0.483 114 L N 4.623 126.052 121.223 0.344 0.000 2.371 114 L HA 0.558 4.898 4.340 0.000 0.000 0.262 114 L C 0.676 177.654 176.870 0.180 0.000 1.054 114 L CA -0.326 54.618 54.840 0.172 0.000 0.924 114 L CB 0.181 42.257 42.059 0.028 0.000 1.295 114 L HN 0.920 nan 8.230 nan 0.000 0.441 115 G N 0.958 109.831 108.800 0.122 0.000 2.527 115 G HA2 -0.292 3.668 3.960 0.000 0.000 0.227 115 G HA3 -0.292 3.668 3.960 0.000 0.000 0.227 115 G C 0.332 175.309 174.900 0.128 0.000 1.291 115 G CA 0.051 45.173 45.100 0.036 0.000 0.904 115 G HN 0.700 nan 8.290 nan 0.000 0.577 116 H N 0.891 119.990 119.070 0.048 0.000 2.556 116 H HA 0.179 4.735 4.556 0.000 0.000 0.268 116 H C 1.710 177.074 175.328 0.060 0.000 0.996 116 H CA 0.782 56.840 56.048 0.016 0.000 1.157 116 H CB 0.340 30.101 29.762 -0.001 0.000 1.355 116 H HN 0.544 nan 8.280 nan 0.000 0.597 117 Q N 0.732 120.663 119.800 0.218 0.000 2.316 117 Q HA 0.219 4.559 4.340 0.000 0.000 0.215 117 Q C -0.586 175.574 176.000 0.267 0.000 1.020 117 Q CA -0.087 55.826 55.803 0.183 0.000 0.970 117 Q CB 1.193 30.053 28.738 0.203 0.000 1.187 117 Q HN 0.035 nan 8.270 nan 0.000 0.546 118 T N 1.257 115.865 114.554 0.091 0.000 2.909 118 T HA 0.627 4.977 4.350 0.000 0.000 0.299 118 T C -1.747 172.860 174.700 -0.154 0.000 1.073 118 T CA -0.395 61.796 62.100 0.152 0.000 0.999 118 T CB 0.513 69.472 68.868 0.151 0.000 1.098 118 T HN 0.407 nan 8.240 nan 0.000 0.477 119 F N 1.508 121.490 119.950 0.053 0.000 2.569 119 F HA 0.709 5.236 4.527 0.000 0.000 0.312 119 F C -0.349 175.560 175.800 0.182 0.000 1.109 119 F CA -0.834 57.236 58.000 0.117 0.000 0.919 119 F CB 1.863 40.938 39.000 0.124 0.000 1.211 119 F HN 0.194 nan 8.300 nan 0.000 0.446 120 V N 1.917 121.993 119.914 0.270 0.000 2.769 120 V HA 0.589 4.709 4.120 0.000 0.000 0.312 120 V C -0.332 175.583 176.094 -0.299 0.000 1.061 120 V CA -0.921 61.376 62.300 -0.005 0.000 0.931 120 V CB 2.283 34.057 31.823 -0.081 0.000 1.010 120 V HN 0.855 nan 8.190 nan 0.000 0.433 121 S N 2.720 117.927 115.700 -0.822 0.000 2.669 121 S HA 0.546 5.016 4.470 0.000 0.000 0.270 121 S C -0.225 174.111 174.600 -0.442 0.000 1.225 121 S CA -0.529 57.052 58.200 -1.031 0.000 0.991 121 S CB 1.126 63.545 63.200 -1.302 0.000 0.987 121 S HN 0.653 nan 8.310 nan 0.000 0.552 122 Q N 1.448 121.063 119.800 -0.309 0.000 2.524 122 Q HA 0.374 4.714 4.340 0.000 0.000 0.246 122 Q C -2.248 173.642 176.000 -0.184 0.000 1.063 122 Q CA -0.853 54.854 55.803 -0.160 0.000 0.945 122 Q CB 0.286 28.974 28.738 -0.084 0.000 1.292 122 Q HN 0.551 nan 8.270 nan 0.000 0.518 123 P HA 0.439 nan 4.420 nan 0.000 0.285 123 P C -1.167 175.900 177.300 -0.389 0.000 1.280 123 P CA -0.601 62.326 63.100 -0.288 0.000 0.862 123 P CB 1.655 33.143 31.700 -0.354 0.000 1.153 124 G N 0.024 108.538 108.800 -0.477 0.000 2.612 124 G HA2 0.654 4.614 3.960 0.000 0.000 0.298 124 G HA3 0.654 4.614 3.960 0.000 0.000 0.298 124 G C -2.052 172.558 174.900 -0.484 0.000 1.336 124 G CA -0.510 44.395 45.100 -0.325 0.000 0.953 124 G HN 0.335 nan 8.290 nan 0.000 0.482 125 Y N -0.230 120.138 120.300 0.114 0.000 2.425 125 Y HA 0.573 5.123 4.550 0.000 0.000 0.344 125 Y C 0.088 176.049 175.900 0.101 0.000 0.969 125 Y CA -1.307 56.870 58.100 0.129 0.000 1.052 125 Y CB 2.499 41.003 38.460 0.073 0.000 1.215 125 Y HN 0.519 nan 8.280 nan 0.000 0.451 126 V N 0.342 120.414 119.914 0.263 0.000 2.407 126 V HA 1.047 5.167 4.120 0.000 0.000 0.291 126 V C -0.329 175.841 176.094 0.127 0.000 1.018 126 V CA -0.366 62.011 62.300 0.130 0.000 0.842 126 V CB 1.081 32.905 31.823 0.001 0.000 0.996 126 V HN 0.948 nan 8.190 nan 0.000 0.426 127 G N 4.510 113.357 108.800 0.077 0.000 2.495 127 G HA2 0.622 4.582 3.960 0.000 0.000 0.318 127 G HA3 0.622 4.582 3.960 0.000 0.000 0.318 127 G C -1.335 173.575 174.900 0.017 0.000 1.257 127 G CA -1.015 44.116 45.100 0.051 0.000 0.962 127 G HN 0.969 nan 8.290 nan 0.000 0.483 128 L N 0.927 122.153 121.223 0.005 0.000 2.367 128 L HA 0.620 4.960 4.340 0.000 0.000 0.275 128 L C 0.185 177.044 176.870 -0.018 0.000 1.129 128 L CA 0.001 54.832 54.840 -0.015 0.000 0.839 128 L CB 0.991 43.032 42.059 -0.029 0.000 1.133 128 L HN 0.692 nan 8.230 nan 0.000 0.453 129 E N 3.499 123.687 120.200 -0.020 0.000 2.558 129 E HA 0.548 4.898 4.350 0.000 0.000 0.345 129 E C -1.217 175.372 176.600 -0.018 0.000 0.928 129 E CA -0.147 56.242 56.400 -0.018 0.000 0.774 129 E CB 0.433 30.126 29.700 -0.012 0.000 1.462 129 E HN 0.821 nan 8.360 nan 0.000 0.387 130 G N 2.589 111.377 108.800 -0.020 0.000 2.782 130 G HA2 0.450 4.410 3.960 0.000 0.000 0.304 130 G HA3 0.450 4.410 3.960 0.000 0.000 0.304 130 G C -0.621 174.269 174.900 -0.017 0.000 1.315 130 G CA -0.924 44.167 45.100 -0.016 0.000 0.791 130 G HN 0.367 nan 8.290 nan 0.000 0.519 131 L N 0.715 121.928 121.223 -0.016 0.000 2.473 131 L HA 0.222 4.562 4.340 0.000 0.000 0.265 131 L C -1.908 174.940 176.870 -0.036 0.000 1.243 131 L CA -1.099 53.722 54.840 -0.031 0.000 0.822 131 L CB 0.127 42.166 42.059 -0.033 0.000 1.101 131 L HN 0.192 nan 8.230 nan 0.000 0.507 132 P HA -0.018 nan 4.420 nan 0.000 0.269 132 P C -1.488 175.738 177.300 -0.123 0.000 1.209 132 P CA 0.281 63.293 63.100 -0.147 0.000 0.776 132 P CB 0.262 31.797 31.700 -0.276 0.000 0.876 133 Y N 3.369 123.521 120.300 -0.247 0.000 2.341 133 Y HA 0.486 5.036 4.550 0.000 0.000 0.338 133 Y C -0.835 174.932 175.900 -0.222 0.000 0.965 133 Y CA -0.889 57.115 58.100 -0.159 0.000 1.108 133 Y CB 0.438 38.852 38.460 -0.076 0.000 1.180 133 Y HN 0.206 nan 8.280 nan 0.000 0.458 134 F N 6.000 125.715 119.950 -0.391 0.000 2.418 134 F HA 0.248 4.775 4.527 0.000 0.000 0.341 134 F C 0.614 176.205 175.800 -0.349 0.000 1.120 134 F CA 0.201 58.026 58.000 -0.293 0.000 1.232 134 F CB 0.986 39.841 39.000 -0.242 0.000 1.175 134 F HN 0.548 nan 8.300 nan 0.000 0.569 135 L N 0.480 121.741 121.223 0.063 0.000 2.685 135 L HA 0.282 4.622 4.340 0.000 0.000 0.235 135 L C -0.174 176.734 176.870 0.064 0.000 1.070 135 L CA 0.318 55.189 54.840 0.051 0.000 0.888 135 L CB 0.589 42.702 42.059 0.091 0.000 1.203 135 L HN 0.559 nan 8.230 nan 0.000 0.499 136 E N 0.361 120.627 120.200 0.110 0.000 2.321 136 E HA 0.347 4.697 4.350 0.000 0.000 0.281 136 E C -1.338 175.297 176.600 0.058 0.000 0.910 136 E CA -0.336 56.108 56.400 0.073 0.000 0.770 136 E CB 2.036 31.785 29.700 0.083 0.000 1.225 136 E HN 0.018 nan 8.360 nan 0.000 0.417 137 E N 3.137 123.307 120.200 -0.051 0.000 2.312 137 E HA 0.378 4.728 4.350 0.000 0.000 0.267 137 E C -2.466 174.086 176.600 -0.080 0.000 0.894 137 E CA -2.381 53.904 56.400 -0.191 0.000 0.773 137 E CB 2.017 31.500 29.700 -0.362 0.000 1.241 137 E HN 0.330 nan 8.360 nan 0.000 0.432 138 P HA -0.099 nan 4.420 nan 0.000 0.260 138 P C -0.864 176.460 177.300 0.040 0.000 1.172 138 P CA 0.732 63.882 63.100 0.082 0.000 0.760 138 P CB 0.547 32.348 31.700 0.169 0.000 0.773 139 E N 1.923 122.156 120.200 0.054 0.000 2.283 139 E HA 0.220 4.570 4.350 0.000 0.000 0.267 139 E C -0.307 176.313 176.600 0.034 0.000 1.045 139 E CA -0.857 55.559 56.400 0.028 0.000 0.884 139 E CB 0.733 30.446 29.700 0.021 0.000 1.106 139 E HN 0.431 nan 8.360 nan 0.000 0.408 140 D N 1.403 121.812 120.400 0.016 0.000 2.382 140 D HA 0.217 4.857 4.640 0.000 0.000 0.245 140 D C -0.151 176.139 176.300 -0.018 0.000 1.120 140 D CA 0.393 54.399 54.000 0.011 0.000 0.890 140 D CB 0.705 41.506 40.800 0.002 0.000 1.201 140 D HN 0.223 nan 8.370 nan 0.000 0.433 141 R N 0.024 120.496 120.500 -0.047 0.000 2.799 141 R HA 0.619 4.959 4.340 0.000 0.000 0.270 141 R C -0.775 175.444 176.300 -0.135 0.000 1.010 141 R CA -0.889 55.145 56.100 -0.109 0.000 0.916 141 R CB 2.117 32.303 30.300 -0.191 0.000 1.228 141 R HN 0.282 nan 8.270 nan 0.000 0.469 142 T N 0.946 115.411 114.554 -0.148 0.000 3.038 142 T HA 0.377 4.727 4.350 0.000 0.000 0.344 142 T C -0.780 173.824 174.700 -0.161 0.000 1.054 142 T CA -0.587 61.434 62.100 -0.132 0.000 1.092 142 T CB 0.322 69.144 68.868 -0.077 0.000 1.031 142 T HN 0.417 nan 8.240 nan 0.000 0.482 143 V N 2.741 122.518 119.914 -0.228 0.000 2.850 143 V HA 1.008 5.128 4.120 0.000 0.000 0.315 143 V C 0.573 176.596 176.094 -0.119 0.000 1.064 143 V CA -1.132 61.038 62.300 -0.217 0.000 0.979 143 V CB 1.100 32.679 31.823 -0.405 0.000 1.039 143 V HN 0.974 nan 8.190 nan 0.000 0.452 144 A N 2.687 125.465 122.820 -0.071 0.000 2.407 144 A HA 0.746 5.066 4.320 0.000 0.000 0.248 144 A C 0.892 178.467 177.584 -0.015 0.000 1.082 144 A CA 0.139 52.156 52.037 -0.033 0.000 0.785 144 A CB -0.056 18.935 19.000 -0.015 0.000 1.020 144 A HN 2.279 nan 8.150 nan 0.000 0.489 145 A N 1.905 124.723 122.820 -0.003 0.000 2.536 145 A HA 0.316 4.636 4.320 0.000 0.000 0.234 145 A C 0.850 178.454 177.584 0.033 0.000 1.076 145 A CA 0.536 52.582 52.037 0.016 0.000 0.769 145 A CB -0.641 18.367 19.000 0.013 0.000 1.020 145 A HN 1.460 nan 8.150 nan 0.000 0.508 146 N N -0.987 117.743 118.700 0.050 0.000 2.686 146 N HA -0.152 4.588 4.740 0.000 0.000 0.249 146 N C -0.375 175.174 175.510 0.066 0.000 1.082 146 N CA 1.736 54.820 53.050 0.056 0.000 0.725 146 N CB -1.388 37.121 38.487 0.038 0.000 1.009 146 N HN 0.684 nan 8.380 nan 0.000 0.545 147 T N 0.410 115.018 114.554 0.090 0.000 2.855 147 T HA 0.528 4.878 4.350 0.000 0.000 0.281 147 T C -2.410 172.402 174.700 0.186 0.000 1.007 147 T CA -1.287 60.876 62.100 0.104 0.000 1.009 147 T CB 2.535 71.448 68.868 0.075 0.000 0.983 147 T HN -0.072 nan 8.240 nan 0.000 0.455 148 P HA 0.562 nan 4.420 nan 0.000 0.281 148 P C -1.185 176.278 177.300 0.272 0.000 1.249 148 P CA -0.460 62.735 63.100 0.159 0.000 0.810 148 P CB 0.648 32.474 31.700 0.209 0.000 1.008 149 F N -1.250 118.648 119.950 -0.086 0.000 2.817 149 F HA 0.570 5.097 4.527 0.000 0.000 0.317 149 F C -1.685 174.038 175.800 -0.128 0.000 1.168 149 F CA -1.051 56.905 58.000 -0.075 0.000 0.911 149 F CB 1.110 40.055 39.000 -0.093 0.000 1.337 149 F HN 0.103 nan 8.300 nan 0.000 0.464 150 N N 1.387 120.080 118.700 -0.012 0.000 2.229 150 N HA 0.701 5.441 4.740 0.000 0.000 0.298 150 N C -1.698 173.768 175.510 -0.074 0.000 1.114 150 N CA -0.574 52.375 53.050 -0.168 0.000 0.776 150 N CB 2.896 41.357 38.487 -0.044 0.000 1.501 150 N HN 0.583 nan 8.380 nan 0.000 0.474 151 L N 0.365 121.463 121.223 -0.208 0.000 2.303 151 L HA 0.625 4.965 4.340 0.000 0.000 0.266 151 L C 0.049 176.994 176.870 0.124 0.000 1.011 151 L CA -0.700 54.117 54.840 -0.038 0.000 0.818 151 L CB 1.912 43.892 42.059 -0.133 0.000 1.326 151 L HN 0.401 nan 8.230 nan 0.000 0.435 152 S N -0.370 115.508 115.700 0.297 0.000 2.599 152 S HA 0.580 5.050 4.470 0.000 0.000 0.294 152 S C -1.271 173.533 174.600 0.341 0.000 1.094 152 S CA -0.563 57.830 58.200 0.321 0.000 0.931 152 S CB 2.214 65.515 63.200 0.169 0.000 1.093 152 S HN 0.702 nan 8.310 nan 0.000 0.488 153 c N 3.000 121.767 118.600 0.278 0.000 3.277 153 c HA 0.366 4.936 4.570 0.000 0.000 0.352 153 c C -0.941 173.243 174.090 0.156 0.000 0.998 153 c CA -0.275 56.131 56.329 0.128 0.000 1.303 153 c CB -0.855 41.537 42.510 -0.197 0.000 1.698 153 c HN 0.939 nan 8.230 nan 0.000 0.574 154 Q N 2.365 122.264 119.800 0.164 0.000 2.205 154 Q HA 0.825 5.165 4.340 0.000 0.000 0.249 154 Q C -0.225 175.816 176.000 0.068 0.000 0.948 154 Q CA -0.288 55.581 55.803 0.109 0.000 0.895 154 Q CB 2.088 30.881 28.738 0.093 0.000 1.249 154 Q HN 0.919 nan 8.270 nan 0.000 0.458 155 A N 1.771 124.560 122.820 -0.051 0.000 2.530 155 A HA 0.316 4.636 4.320 0.000 0.000 0.297 155 A C -1.293 176.224 177.584 -0.112 0.000 1.059 155 A CA -0.845 51.059 52.037 -0.221 0.000 0.782 155 A CB 1.208 19.854 19.000 -0.591 0.000 1.301 155 A HN 0.710 nan 8.150 nan 0.000 0.394 156 Q N 1.838 121.621 119.800 -0.030 0.000 2.195 156 Q HA 0.799 5.139 4.340 0.000 0.000 0.250 156 Q C 0.412 176.408 176.000 -0.007 0.000 0.988 156 Q CA -0.354 55.455 55.803 0.010 0.000 0.911 156 Q CB 1.565 30.342 28.738 0.064 0.000 1.258 156 Q HN 0.872 nan 8.270 nan 0.000 0.475 157 G N 0.246 109.036 108.800 -0.017 0.000 2.849 157 G HA2 0.536 4.496 3.960 0.000 0.000 0.174 157 G HA3 0.536 4.496 3.960 0.000 0.000 0.174 157 G C -2.379 172.499 174.900 -0.036 0.000 1.370 157 G CA -1.106 43.978 45.100 -0.027 0.000 1.040 157 G HN 0.692 nan 8.290 nan 0.000 0.582 158 P HA 0.352 nan 4.420 nan 0.000 0.281 158 P C -2.727 174.557 177.300 -0.027 0.000 1.264 158 P CA -1.368 61.715 63.100 -0.029 0.000 0.824 158 P CB 1.779 33.463 31.700 -0.027 0.000 1.092 159 P HA 0.274 nan 4.420 nan 0.000 0.276 159 P C -0.387 176.902 177.300 -0.019 0.000 1.252 159 P CA -0.050 63.039 63.100 -0.019 0.000 0.802 159 P CB 1.251 32.942 31.700 -0.015 0.000 1.035 160 E N 0.588 120.779 120.200 -0.016 0.000 2.243 160 E HA 0.460 4.810 4.350 0.000 0.000 0.260 160 E C -1.820 174.773 176.600 -0.012 0.000 0.985 160 E CA -1.740 54.651 56.400 -0.014 0.000 0.858 160 E CB 0.459 30.151 29.700 -0.012 0.000 1.210 160 E HN 0.499 nan 8.360 nan 0.000 0.411 161 P HA 0.166 nan 4.420 nan 0.000 0.279 161 P C -0.965 176.328 177.300 -0.011 0.000 1.252 161 P CA -0.492 62.602 63.100 -0.009 0.000 0.811 161 P CB 0.923 32.619 31.700 -0.006 0.000 1.035 162 V N -1.499 118.406 119.914 -0.014 0.000 2.409 162 V HA 0.459 4.579 4.120 0.000 0.000 0.291 162 V C -0.566 175.525 176.094 -0.006 0.000 1.020 162 V CA -0.801 61.488 62.300 -0.018 0.000 0.848 162 V CB 1.474 33.264 31.823 -0.055 0.000 0.990 162 V HN 0.381 nan 8.190 nan 0.000 0.430 163 D N 5.229 125.635 120.400 0.011 0.000 2.225 163 D HA 0.567 5.207 4.640 0.000 0.000 0.248 163 D C -0.068 176.260 176.300 0.046 0.000 1.096 163 D CA -0.045 53.961 54.000 0.009 0.000 0.863 163 D CB 2.687 43.462 40.800 -0.041 0.000 1.156 163 D HN 0.518 nan 8.370 nan 0.000 0.450 164 L N 1.282 122.533 121.223 0.046 0.000 2.416 164 L HA 0.573 4.913 4.340 0.000 0.000 0.263 164 L C -0.459 176.456 176.870 0.075 0.000 1.065 164 L CA -0.959 53.911 54.840 0.051 0.000 0.798 164 L CB 0.858 42.941 42.059 0.039 0.000 1.267 164 L HN 0.179 nan 8.230 nan 0.000 0.467 165 L N 0.276 121.524 121.223 0.043 0.000 2.830 165 L HA 0.333 4.673 4.340 0.000 0.000 0.259 165 L C -1.582 175.340 176.870 0.088 0.000 0.943 165 L CA -0.034 54.875 54.840 0.114 0.000 0.997 165 L CB 0.883 43.002 42.059 0.101 0.000 1.427 165 L HN 0.362 nan 8.230 nan 0.000 0.456 166 W N 5.030 126.401 121.300 0.118 0.000 2.086 166 W HA 0.656 5.316 4.660 0.000 0.000 0.355 166 W C -0.660 175.929 176.519 0.116 0.000 1.313 166 W CA -0.013 57.411 57.345 0.132 0.000 1.358 166 W CB 0.602 30.151 29.460 0.148 0.000 1.166 166 W HN 0.341 nan 8.180 nan 0.000 0.630 167 L N 0.871 122.342 121.223 0.414 0.000 2.455 167 L HA 0.301 4.641 4.340 0.000 0.000 0.264 167 L C -0.610 176.356 176.870 0.160 0.000 0.968 167 L CA -0.913 54.058 54.840 0.219 0.000 0.827 167 L CB 2.051 44.187 42.059 0.129 0.000 1.317 167 L HN 0.359 nan 8.230 nan 0.000 0.407 168 Q N 2.216 122.012 119.800 -0.007 0.000 2.325 168 Q HA 0.336 4.676 4.340 0.000 0.000 0.270 168 Q C -1.031 174.849 176.000 -0.200 0.000 1.020 168 Q CA -0.460 55.176 55.803 -0.278 0.000 0.785 168 Q CB 1.239 29.778 28.738 -0.333 0.000 1.259 168 Q HN 0.649 nan 8.270 nan 0.000 0.452 169 D N 3.365 123.628 120.400 -0.229 0.000 2.686 169 D HA -0.268 4.372 4.640 0.000 0.000 0.235 169 D C 0.048 176.309 176.300 -0.064 0.000 1.160 169 D CA 1.125 55.049 54.000 -0.127 0.000 0.645 169 D CB -0.968 39.760 40.800 -0.120 0.000 1.039 169 D HN 0.971 nan 8.370 nan 0.000 0.423 170 A N -2.150 120.647 122.820 -0.038 0.000 2.925 170 A HA -0.209 4.111 4.320 0.000 0.000 0.265 170 A C 0.210 177.795 177.584 0.002 0.000 1.419 170 A CA 1.032 53.065 52.037 -0.007 0.000 0.807 170 A CB -1.400 17.595 19.000 -0.007 0.000 1.043 170 A HN 0.575 nan 8.150 nan 0.000 0.600 171 V N 0.089 120.004 119.914 0.001 0.000 2.483 171 V HA 0.473 4.593 4.120 0.000 0.000 0.297 171 V C -2.284 173.839 176.094 0.048 0.000 1.027 171 V CA -1.687 60.621 62.300 0.015 0.000 0.855 171 V CB 2.069 33.888 31.823 -0.007 0.000 0.995 171 V HN 0.252 nan 8.190 nan 0.000 0.424 172 P HA 0.111 nan 4.420 nan 0.000 0.267 172 P C -0.056 177.300 177.300 0.094 0.000 1.200 172 P CA 0.039 63.195 63.100 0.092 0.000 0.772 172 P CB 0.546 32.291 31.700 0.075 0.000 0.855 173 L N 1.710 123.014 121.223 0.135 0.000 2.965 173 L HA 0.533 4.873 4.340 0.000 0.000 0.254 173 L C 0.462 177.398 176.870 0.109 0.000 1.220 173 L CA 0.333 55.243 54.840 0.116 0.000 1.023 173 L CB -0.537 41.612 42.059 0.150 0.000 1.355 173 L HN 0.395 nan 8.230 nan 0.000 0.545 174 A N -2.562 120.323 122.820 0.109 0.000 2.597 174 A HA 0.495 4.815 4.320 0.000 0.000 0.292 174 A C 0.841 178.484 177.584 0.099 0.000 1.057 174 A CA -0.026 52.076 52.037 0.107 0.000 0.674 174 A CB 0.222 19.312 19.000 0.150 0.000 1.278 174 A HN -0.016 nan 8.150 nan 0.000 0.416 175 T N 0.702 115.321 114.554 0.107 0.000 2.635 175 T HA 0.249 4.599 4.350 0.000 0.000 0.267 175 T C 1.031 175.784 174.700 0.088 0.000 1.040 175 T CA 2.273 64.434 62.100 0.102 0.000 1.156 175 T CB -0.256 68.691 68.868 0.131 0.000 0.863 175 T HN 1.943 nan 8.240 nan 0.000 0.430 176 A N 0.316 123.200 122.820 0.107 0.000 2.602 176 A HA 0.670 4.990 4.320 0.000 0.000 0.290 176 A C -3.026 174.493 177.584 -0.108 0.000 1.114 176 A CA -1.872 50.146 52.037 -0.031 0.000 0.683 176 A CB 0.515 19.467 19.000 -0.081 0.000 1.281 176 A HN 0.011 nan 8.150 nan 0.000 0.416 177 P HA 0.281 nan 4.420 nan 0.000 0.266 177 P C 1.116 178.290 177.300 -0.211 0.000 1.186 177 P CA 2.449 65.400 63.100 -0.248 0.000 0.767 177 P CB 0.521 31.913 31.700 -0.513 0.000 0.820 178 G N 0.766 109.516 108.800 -0.083 0.000 2.284 178 G HA2 -0.248 3.712 3.960 0.000 0.000 0.247 178 G HA3 -0.248 3.712 3.960 0.000 0.000 0.247 178 G C 0.024 174.961 174.900 0.061 0.000 1.012 178 G CA -0.080 44.989 45.100 -0.051 0.000 0.618 178 G HN 0.694 nan 8.290 nan 0.000 0.521 179 H N 0.512 119.599 119.070 0.029 0.000 2.473 179 H HA 0.507 5.063 4.556 0.000 0.000 0.327 179 H C 0.869 176.239 175.328 0.069 0.000 1.105 179 H CA -0.029 56.041 56.048 0.038 0.000 1.280 179 H CB 1.359 31.134 29.762 0.021 0.000 1.450 179 H HN 1.284 nan 8.280 nan 0.000 0.492 180 G N 2.773 111.684 108.800 0.185 0.000 2.582 180 G HA2 -0.197 3.763 3.960 0.000 0.000 0.222 180 G HA3 -0.197 3.763 3.960 0.000 0.000 0.222 180 G C -2.594 172.394 174.900 0.146 0.000 1.311 180 G CA -0.978 44.204 45.100 0.138 0.000 0.915 180 G HN 0.591 nan 8.290 nan 0.000 0.528 181 P HA 0.368 nan 4.420 nan 0.000 0.272 181 P C -0.731 176.763 177.300 0.323 0.000 1.230 181 P CA 0.335 63.502 63.100 0.113 0.000 0.788 181 P CB 0.832 32.472 31.700 -0.100 0.000 0.949 182 Q N 0.456 120.448 119.800 0.320 0.000 2.426 182 Q HA 0.276 4.616 4.340 0.000 0.000 0.278 182 Q C 0.053 176.250 176.000 0.329 0.000 1.007 182 Q CA -0.785 55.253 55.803 0.393 0.000 0.850 182 Q CB 2.456 31.325 28.738 0.217 0.000 1.427 182 Q HN 0.409 nan 8.270 nan 0.000 0.391 183 R N -0.278 120.427 120.500 0.342 0.000 4.070 183 R HA -0.197 4.143 4.340 0.000 0.000 0.439 183 R C -0.082 176.383 176.300 0.275 0.000 0.831 183 R CA 1.751 58.002 56.100 0.251 0.000 1.684 183 R CB -1.158 29.233 30.300 0.151 0.000 2.331 183 R HN 0.565 nan 8.270 nan 0.000 0.477 184 S N -0.355 115.511 115.700 0.276 0.000 2.550 184 S HA 0.480 4.950 4.470 0.000 0.000 0.274 184 S C -1.287 173.275 174.600 -0.063 0.000 1.110 184 S CA -0.811 57.463 58.200 0.123 0.000 1.013 184 S CB 1.163 64.401 63.200 0.064 0.000 1.152 184 S HN 0.296 nan 8.310 nan 0.000 0.450 185 L N 5.364 126.369 121.223 -0.364 0.000 2.313 185 L HA 0.712 5.053 4.340 0.000 0.000 0.283 185 L C -0.603 175.952 176.870 -0.524 0.000 1.013 185 L CA -0.554 53.879 54.840 -0.679 0.000 0.816 185 L CB 1.165 42.230 42.059 -1.656 0.000 1.236 185 L HN 0.894 nan 8.230 nan 0.000 0.419 186 H N 4.148 122.958 119.070 -0.434 0.000 2.517 186 H HA 0.516 5.072 4.556 0.000 0.000 0.317 186 H C -1.407 173.639 175.328 -0.470 0.000 1.080 186 H CA -0.433 55.373 56.048 -0.404 0.000 1.301 186 H CB 1.393 31.005 29.762 -0.250 0.000 1.425 186 H HN 0.425 nan 8.280 nan 0.000 0.471 187 V N 8.872 127.990 119.914 -1.327 0.000 2.347 187 V HA 0.178 4.298 4.120 0.000 0.000 0.280 187 V C -1.679 173.736 176.094 -1.130 0.000 1.021 187 V CA -1.501 60.118 62.300 -1.136 0.000 0.847 187 V CB 1.415 32.400 31.823 -1.396 0.000 0.990 187 V HN 0.845 nan 8.190 nan 0.000 0.444 188 P HA 0.050 nan 4.420 nan 0.000 0.215 188 P C 0.666 177.905 177.300 -0.101 0.000 1.157 188 P CA 1.267 64.207 63.100 -0.267 0.000 0.863 188 P CB 0.278 31.944 31.700 -0.057 0.000 0.787 189 G N -2.250 106.523 108.800 -0.044 0.000 2.547 189 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 189 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 189 G C -2.342 172.638 174.900 0.134 0.000 1.471 189 G CA -0.512 44.644 45.100 0.094 0.000 0.798 189 G HN -0.004 nan 8.290 nan 0.000 0.504 190 L N 0.766 122.090 121.223 0.168 0.000 2.476 190 L HA 0.305 4.645 4.340 0.000 0.000 0.269 190 L C 0.153 177.071 176.870 0.079 0.000 0.965 190 L CA -1.055 53.869 54.840 0.140 0.000 0.845 190 L CB 2.369 44.557 42.059 0.216 0.000 1.259 190 L HN 0.749 nan 8.230 nan 0.000 0.403 191 N N 1.435 120.167 118.700 0.052 0.000 2.370 191 N HA 0.091 4.831 4.740 0.000 0.000 0.198 191 N C -0.242 175.282 175.510 0.023 0.000 1.156 191 N CA -0.196 52.873 53.050 0.032 0.000 0.839 191 N CB 0.448 38.949 38.487 0.023 0.000 0.989 191 N HN 0.536 nan 8.380 nan 0.000 0.468 192 K N -1.103 119.315 120.400 0.029 0.000 2.639 192 K HA 0.158 4.478 4.320 0.000 0.000 0.279 192 K C -1.423 175.192 176.600 0.026 0.000 0.976 192 K CA -0.504 55.794 56.287 0.018 0.000 0.861 192 K CB 1.058 33.563 32.500 0.010 0.000 1.436 192 K HN -0.068 nan 8.250 nan 0.000 0.400 193 T N 2.325 116.888 114.554 0.016 0.000 2.871 193 T HA 0.135 4.485 4.350 0.000 0.000 0.296 193 T C -0.404 174.310 174.700 0.023 0.000 0.998 193 T CA 0.505 62.617 62.100 0.021 0.000 1.162 193 T CB 0.365 69.238 68.868 0.009 0.000 0.947 193 T HN 0.480 nan 8.240 nan 0.000 0.536 194 S N 1.384 117.115 115.700 0.052 0.000 2.740 194 S HA 0.823 5.293 4.470 0.000 0.000 0.300 194 S C -0.578 174.040 174.600 0.030 0.000 1.147 194 S CA -1.010 57.186 58.200 -0.006 0.000 0.871 194 S CB 1.986 65.144 63.200 -0.071 0.000 1.173 194 S HN 0.844 nan 8.310 nan 0.000 0.510 195 S N 0.328 115.960 115.700 -0.114 0.000 2.549 195 S HA 0.853 5.323 4.470 0.000 0.000 0.280 195 S C -1.645 172.868 174.600 -0.145 0.000 1.109 195 S CA -0.697 57.515 58.200 0.020 0.000 0.905 195 S CB 0.720 63.934 63.200 0.023 0.000 1.081 195 S HN 0.399 nan 8.310 nan 0.000 0.477 196 F N 0.681 120.712 119.950 0.134 0.000 2.551 196 F HA 0.771 5.298 4.527 0.000 0.000 0.316 196 F C 0.618 176.514 175.800 0.161 0.000 1.089 196 F CA -0.529 57.596 58.000 0.207 0.000 0.915 196 F CB 2.437 41.641 39.000 0.340 0.000 1.186 196 F HN 0.693 nan 8.300 nan 0.000 0.456 197 S N -0.029 115.854 115.700 0.306 0.000 2.798 197 S HA 0.711 5.181 4.470 0.000 0.000 0.312 197 S C -1.515 173.053 174.600 -0.054 0.000 1.122 197 S CA -0.731 57.518 58.200 0.081 0.000 0.949 197 S CB 2.136 65.357 63.200 0.036 0.000 1.235 197 S HN 0.784 nan 8.310 nan 0.000 0.552 198 c N 2.046 120.510 118.600 -0.227 0.000 3.044 198 c HA 0.378 4.948 4.570 0.000 0.000 0.382 198 c C -0.570 173.448 174.090 -0.120 0.000 1.071 198 c CA -0.455 55.616 56.329 -0.430 0.000 1.296 198 c CB -0.861 41.157 42.510 -0.819 0.000 1.730 198 c HN 0.932 nan 8.230 nan 0.000 0.513 199 E N 2.485 122.670 120.200 -0.024 0.000 2.371 199 E HA 0.599 4.949 4.350 0.000 0.000 0.257 199 E C 0.007 176.664 176.600 0.095 0.000 1.134 199 E CA -0.144 56.299 56.400 0.071 0.000 0.919 199 E CB 1.307 31.093 29.700 0.143 0.000 1.025 199 E HN 0.850 nan 8.360 nan 0.000 0.438 200 A N 2.680 125.495 122.820 -0.008 0.000 2.414 200 A HA 0.388 4.708 4.320 0.000 0.000 0.286 200 A C -1.311 176.178 177.584 -0.159 0.000 1.073 200 A CA -0.636 51.347 52.037 -0.089 0.000 0.727 200 A CB 0.737 19.492 19.000 -0.408 0.000 1.215 200 A HN 0.608 nan 8.150 nan 0.000 0.430 201 H N 1.687 120.709 119.070 -0.080 0.000 2.670 201 H HA 0.694 5.250 4.556 0.000 0.000 0.361 201 H C -0.652 174.638 175.328 -0.064 0.000 1.169 201 H CA -0.611 55.401 56.048 -0.060 0.000 1.198 201 H CB 2.435 32.172 29.762 -0.043 0.000 1.700 201 H HN 0.899 nan 8.280 nan 0.000 0.542 202 N N -1.036 117.705 118.700 0.069 0.000 3.127 202 N HA 0.129 4.870 4.740 0.000 0.000 0.239 202 N C 0.266 175.787 175.510 0.019 0.000 1.407 202 N CA -0.147 52.917 53.050 0.023 0.000 0.891 202 N CB 0.529 39.009 38.487 -0.012 0.000 1.447 202 N HN 0.520 nan 8.380 nan 0.000 0.507 203 A N 0.078 122.902 122.820 0.007 0.000 2.067 203 A HA -0.282 4.038 4.320 0.000 0.000 0.224 203 A C 1.560 179.145 177.584 0.003 0.000 1.172 203 A CA 1.687 53.727 52.037 0.004 0.000 0.662 203 A CB -0.630 18.368 19.000 -0.003 0.000 0.814 203 A HN 0.604 nan 8.150 nan 0.000 0.468 204 K N -1.508 118.890 120.400 -0.004 0.000 2.098 204 K HA 0.254 4.574 4.320 0.000 0.000 0.203 204 K C 1.228 177.824 176.600 -0.008 0.000 1.051 204 K CA 1.111 57.393 56.287 -0.008 0.000 0.957 204 K CB -0.458 32.034 32.500 -0.014 0.000 0.738 204 K HN 0.664 nan 8.250 nan 0.000 0.447 205 G N -0.497 108.296 108.800 -0.013 0.000 2.404 205 G HA2 0.202 4.162 3.960 0.000 0.000 0.253 205 G HA3 0.202 4.162 3.960 0.000 0.000 0.253 205 G C -1.793 173.057 174.900 -0.083 0.000 1.253 205 G CA -0.144 44.943 45.100 -0.023 0.000 0.917 205 G HN 0.035 nan 8.290 nan 0.000 0.480 206 V N 0.052 119.875 119.914 -0.151 0.000 2.823 206 V HA 0.892 5.012 4.120 0.000 0.000 0.312 206 V C -0.468 175.506 176.094 -0.201 0.000 1.072 206 V CA 0.479 62.580 62.300 -0.332 0.000 0.937 206 V CB 2.034 33.455 31.823 -0.670 0.000 1.013 206 V HN 1.849 nan 8.190 nan 0.000 0.430 207 T N 2.783 117.228 114.554 -0.181 0.000 2.890 207 T HA 0.552 4.902 4.350 0.000 0.000 0.295 207 T C -0.274 174.482 174.700 0.094 0.000 0.993 207 T CA 0.198 62.279 62.100 -0.031 0.000 0.979 207 T CB 0.933 69.801 68.868 -0.000 0.000 0.967 207 T HN 1.320 nan 8.240 nan 0.000 0.441 208 T N 2.406 117.003 114.554 0.072 0.000 2.889 208 T HA 0.584 4.934 4.350 0.000 0.000 0.291 208 T C 0.774 175.477 174.700 0.004 0.000 0.995 208 T CA -0.270 61.868 62.100 0.063 0.000 1.092 208 T CB 0.880 69.743 68.868 -0.009 0.000 0.954 208 T HN 0.963 nan 8.240 nan 0.000 0.506 209 S N 2.962 118.523 115.700 -0.231 0.000 2.652 209 S HA 0.439 4.909 4.470 0.000 0.000 0.267 209 S C 0.466 174.862 174.600 -0.340 0.000 1.201 209 S CA -1.128 56.665 58.200 -0.678 0.000 0.996 209 S CB 0.218 62.780 63.200 -1.063 0.000 1.054 209 S HN 1.080 nan 8.310 nan 0.000 0.561 210 R N -0.469 119.828 120.500 -0.338 0.000 2.707 210 R HA 0.431 4.771 4.340 0.000 0.000 0.270 210 R C -0.648 175.581 176.300 -0.118 0.000 1.083 210 R CA -0.484 55.510 56.100 -0.177 0.000 1.182 210 R CB -0.511 29.697 30.300 -0.153 0.000 1.084 210 R HN 0.512 nan 8.270 nan 0.000 0.528 211 T N 1.060 115.583 114.554 -0.051 0.000 2.738 211 T HA 0.413 4.763 4.350 0.000 0.000 0.298 211 T C -0.153 174.570 174.700 0.039 0.000 0.962 211 T CA -0.437 61.666 62.100 0.006 0.000 0.972 211 T CB 1.101 69.975 68.868 0.010 0.000 0.928 211 T HN 0.675 nan 8.240 nan 0.000 0.474 212 A N 3.646 126.526 122.820 0.100 0.000 2.327 212 A HA 0.613 4.933 4.320 0.000 0.000 0.283 212 A C 0.486 178.173 177.584 0.172 0.000 1.127 212 A CA -0.601 51.511 52.037 0.125 0.000 0.810 212 A CB 0.284 19.381 19.000 0.161 0.000 1.066 212 A HN 0.692 nan 8.150 nan 0.000 0.492 213 T N 3.865 118.488 114.554 0.115 0.000 2.772 213 T HA 0.456 4.806 4.350 0.000 0.000 0.288 213 T C -0.198 174.556 174.700 0.091 0.000 0.994 213 T CA -0.271 61.892 62.100 0.105 0.000 0.951 213 T CB 0.465 69.363 68.868 0.049 0.000 0.933 213 T HN 0.398 nan 8.240 nan 0.000 0.447 214 I N 3.641 124.293 120.570 0.136 0.000 2.304 214 I HA 0.252 4.422 4.170 0.000 0.000 0.291 214 I C 0.612 176.730 176.117 0.001 0.000 1.018 214 I CA -0.499 60.827 61.300 0.042 0.000 1.260 214 I CB 0.385 38.452 38.000 0.112 0.000 1.390 214 I HN 0.520 nan 8.210 nan 0.000 0.475 215 T N 6.173 120.698 114.554 -0.049 0.000 2.744 215 T HA 0.460 4.810 4.350 0.000 0.000 0.291 215 T C 0.391 175.055 174.700 -0.061 0.000 0.957 215 T CA -0.366 61.710 62.100 -0.039 0.000 1.002 215 T CB 1.592 70.439 68.868 -0.036 0.000 0.919 215 T HN 0.260 nan 8.240 nan 0.000 0.468 216 V N 4.892 124.784 119.914 -0.036 0.000 2.617 216 V HA 0.381 4.501 4.120 0.000 0.000 0.298 216 V C 0.839 176.917 176.094 -0.026 0.000 1.048 216 V CA -0.460 61.819 62.300 -0.034 0.000 0.964 216 V CB 1.552 33.370 31.823 -0.009 0.000 1.004 216 V HN 0.831 nan 8.190 nan 0.000 0.466 217 L N 2.617 123.824 121.223 -0.026 0.000 2.515 217 L HA 0.569 4.909 4.340 0.000 0.000 0.202 217 L C -0.539 176.325 176.870 -0.011 0.000 1.056 217 L CA 0.879 55.707 54.840 -0.019 0.000 0.847 217 L CB -0.312 41.733 42.059 -0.024 0.000 1.131 217 L HN 0.724 nan 8.230 nan 0.000 0.484 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 nan 63.100 nan 0.000 0.800 218 P CB 0.000 nan 31.700 nan 0.000 0.726