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 2vnt_1_B DATA FIRST_RESID -3 DATA SEQUENCE LKFQcGQKTL XXXIIGGEFT TIENQPWFAA IYRRHRGGSV TYVcGGSLMS DATA SEQUENCE PcWVISATHc FIDYPKKEDY IVYLGRSRLN SNTQGEMKFE VENLILHKDY DATA SEQUENCE SADTLAHHND IALLKIRSKE GRcAQPSRTI QTIcLPSMYN DPQFGTScEI DATA SEQUENCE TGFGKENSTD YLYPEQLKMT VVKLISHREc QQPHYYGSEV TTKMLcAADP DATA SEQUENCE QWKTDScQGD SGGPLVcSLQ GRMTLTGIVS WGRGcALKDK PGVYTRVSHF DATA SEQUENCE LPWIRSHTKE EN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 L HA 0.000 nan 4.340 nan 0.000 0.249 -3 L C 0.000 176.806 176.870 -0.106 0.000 1.165 -3 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 -3 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 -2 K N 2.987 123.329 120.400 -0.095 0.000 2.395 -2 K HA 0.561 4.881 4.320 0.000 0.000 0.247 -2 K C -0.911 175.639 176.600 -0.084 0.000 0.973 -2 K CA -0.692 55.542 56.287 -0.088 0.000 0.828 -2 K CB 1.966 34.473 32.500 0.012 0.000 1.272 -2 K HN 0.207 nan 8.250 nan 0.000 0.439 -1 F N 1.667 121.655 119.950 0.064 0.000 2.495 -1 F HA 0.088 4.615 4.527 0.000 0.000 0.365 -1 F C 0.791 176.632 175.800 0.068 0.000 1.090 -1 F CA 0.259 58.305 58.000 0.076 0.000 1.235 -1 F CB 0.726 39.773 39.000 0.079 0.000 1.119 -1 F HN 0.103 nan 8.300 nan 0.000 0.562 0 Q N 4.259 124.238 119.800 0.299 0.000 2.616 0 Q HA 0.240 4.580 4.340 0.000 0.000 0.250 0 Q C -0.726 175.380 176.000 0.176 0.000 0.991 0 Q CA -0.844 55.068 55.803 0.183 0.000 0.707 0 Q CB 1.375 30.193 28.738 0.133 0.000 1.247 0 Q HN 0.847 nan 8.270 nan 0.000 0.491 1 c N -0.038 118.636 118.600 0.124 0.000 2.465 1 c HA 0.373 4.943 4.570 0.000 0.000 0.402 1 c C 1.696 175.798 174.090 0.021 0.000 1.448 1 c CA 0.945 57.307 56.329 0.054 0.000 1.589 1 c CB -1.165 41.331 42.510 -0.023 0.000 2.535 1 c HN 1.142 nan 8.230 nan 0.000 0.600 2 G N 3.042 111.826 108.800 -0.026 0.000 2.205 2 G HA2 -0.221 3.739 3.960 0.000 0.000 0.261 2 G HA3 -0.221 3.739 3.960 0.000 0.000 0.261 2 G C -0.023 175.003 174.900 0.210 0.000 0.980 2 G CA 0.587 45.612 45.100 -0.125 0.000 0.632 2 G HN 1.038 nan 8.290 nan 0.000 0.533 3 Q N 0.718 120.673 119.800 0.259 0.000 2.279 3 Q HA 0.508 4.848 4.340 0.000 0.000 0.256 3 Q C 0.335 176.505 176.000 0.285 0.000 0.937 3 Q CA 0.085 56.028 55.803 0.233 0.000 0.933 3 Q CB 0.960 29.791 28.738 0.154 0.000 1.189 3 Q HN 0.687 nan 8.270 nan 0.000 0.417 4 K N 0.319 120.847 120.400 0.213 0.000 2.400 4 K HA 0.521 4.841 4.320 0.000 0.000 0.246 4 K C -0.437 176.208 176.600 0.076 0.000 0.995 4 K CA -0.845 55.519 56.287 0.128 0.000 0.840 4 K CB 1.516 34.059 32.500 0.072 0.000 1.293 4 K HN 0.201 nan 8.250 nan 0.000 0.445 5 T N 1.909 116.487 114.554 0.040 0.000 2.937 5 T HA 0.014 4.364 4.350 0.000 0.000 0.316 5 T C 0.344 175.058 174.700 0.023 0.000 1.079 5 T CA -0.488 61.629 62.100 0.028 0.000 1.131 5 T CB 0.157 69.032 68.868 0.013 0.000 1.000 5 T HN 0.386 nan 8.240 nan 0.000 0.549 11 I N 3.242 123.805 120.570 -0.012 0.000 2.163 11 I HA -0.021 4.149 4.170 0.000 0.000 0.240 11 I C 1.697 177.790 176.117 -0.040 0.000 1.081 11 I CA 1.689 62.986 61.300 -0.006 0.000 1.353 11 I CB -0.619 37.400 38.000 0.031 0.000 1.054 11 I HN 0.696 nan 8.210 nan 0.000 0.407 12 G N -1.422 107.349 108.800 -0.048 0.000 3.019 12 G HA2 0.531 4.491 3.960 0.000 0.000 0.152 12 G HA3 0.531 4.491 3.960 0.000 0.000 0.152 12 G C 0.391 175.215 174.900 -0.126 0.000 1.320 12 G CA 0.207 45.263 45.100 -0.073 0.000 1.013 12 G HN 0.591 nan 8.290 nan 0.000 0.593 13 G N -0.940 107.791 108.800 -0.114 0.000 2.525 13 G HA2 -0.005 3.955 3.960 0.000 0.000 0.248 13 G HA3 -0.005 3.955 3.960 0.000 0.000 0.248 13 G C -0.397 174.388 174.900 -0.192 0.000 1.238 13 G CA 0.515 45.533 45.100 -0.136 0.000 0.926 13 G HN 0.889 nan 8.290 nan 0.000 0.574 14 E N -1.375 118.691 120.200 -0.224 0.000 2.356 14 E HA 0.579 4.929 4.350 0.000 0.000 0.275 14 E C -0.698 175.732 176.600 -0.284 0.000 0.904 14 E CA -0.782 55.479 56.400 -0.232 0.000 0.757 14 E CB 1.502 31.146 29.700 -0.093 0.000 1.232 14 E HN 0.428 nan 8.360 nan 0.000 0.442 15 F N 1.385 121.291 119.950 -0.073 0.000 2.572 15 F HA 0.204 4.731 4.527 0.000 0.000 0.370 15 F C 1.029 176.768 175.800 -0.102 0.000 1.103 15 F CA 0.558 58.502 58.000 -0.093 0.000 1.286 15 F CB 0.515 39.476 39.000 -0.064 0.000 1.105 15 F HN 0.349 nan 8.300 nan 0.000 0.583 16 T N -1.496 113.085 114.554 0.046 0.000 2.591 16 T HA 0.648 4.998 4.350 0.000 0.000 0.274 16 T C -0.333 174.335 174.700 -0.053 0.000 0.945 16 T CA -0.924 61.162 62.100 -0.023 0.000 1.087 16 T CB 1.504 70.320 68.868 -0.086 0.000 1.416 16 T HN 0.585 nan 8.240 nan 0.000 0.514 17 T N -1.361 113.148 114.554 -0.076 0.000 2.924 17 T HA 0.527 4.877 4.350 0.000 0.000 0.291 17 T C 1.144 175.779 174.700 -0.108 0.000 1.045 17 T CA -0.924 61.134 62.100 -0.070 0.000 1.015 17 T CB 0.687 69.529 68.868 -0.042 0.000 1.103 17 T HN 0.466 nan 8.240 nan 0.000 0.496 18 I N 0.407 120.927 120.570 -0.083 0.000 2.335 18 I HA -0.073 4.097 4.170 0.000 0.000 0.251 18 I C 2.350 178.390 176.117 -0.129 0.000 1.129 18 I CA 1.191 62.434 61.300 -0.095 0.000 1.402 18 I CB -1.206 36.794 38.000 0.000 0.000 1.069 18 I HN 0.756 nan 8.210 nan 0.000 0.424 19 E N 1.010 121.157 120.200 -0.089 0.000 2.171 19 E HA -0.234 4.116 4.350 0.000 0.000 0.197 19 E C 1.738 178.254 176.600 -0.140 0.000 0.997 19 E CA 1.142 57.488 56.400 -0.089 0.000 0.810 19 E CB -0.382 29.290 29.700 -0.047 0.000 0.738 19 E HN 0.621 nan 8.360 nan 0.000 0.467 20 N N 0.071 118.679 118.700 -0.153 0.000 2.494 20 N HA -0.066 4.674 4.740 0.000 0.000 0.182 20 N C 0.089 175.433 175.510 -0.276 0.000 1.076 20 N CA 0.582 53.536 53.050 -0.160 0.000 0.908 20 N CB 0.435 38.849 38.487 -0.122 0.000 0.967 20 N HN 0.048 nan 8.380 nan 0.000 0.449 21 Q N -0.529 119.011 119.800 -0.433 0.000 3.449 21 Q HA 0.195 4.535 4.340 0.000 0.000 0.272 21 Q C -2.136 173.321 176.000 -0.906 0.000 0.787 21 Q CA -1.102 54.225 55.803 -0.793 0.000 0.904 21 Q CB 1.415 29.881 28.738 -0.453 0.000 1.536 21 Q HN 0.191 nan 8.270 nan 0.000 0.387 22 P HA -0.112 nan 4.420 nan 0.000 0.228 22 P C 0.698 177.911 177.300 -0.146 0.000 1.151 22 P CA 0.879 63.761 63.100 -0.363 0.000 0.770 22 P CB -0.141 31.470 31.700 -0.149 0.000 0.786 23 W N -2.310 119.091 121.300 0.168 0.000 3.139 23 W HA 0.318 4.978 4.660 0.000 0.000 0.260 23 W C 0.524 177.138 176.519 0.158 0.000 1.312 23 W CA -1.025 56.400 57.345 0.132 0.000 1.606 23 W CB -1.622 27.886 29.460 0.081 0.000 1.118 23 W HN -0.275 nan 8.180 nan 0.000 0.675 24 F N 3.034 122.947 119.950 -0.061 0.000 2.578 24 F HA 0.374 4.901 4.527 0.000 0.000 0.381 24 F C 0.507 176.408 175.800 0.168 0.000 1.069 24 F CA -0.585 57.465 58.000 0.084 0.000 1.231 24 F CB 0.492 39.470 39.000 -0.037 0.000 1.086 24 F HN -0.006 nan 8.300 nan 0.000 0.564 25 A N 5.634 128.225 122.820 -0.383 0.000 2.288 25 A HA 0.769 5.089 4.320 0.000 0.000 0.320 25 A C -0.755 176.713 177.584 -0.194 0.000 1.217 25 A CA -0.346 51.622 52.037 -0.115 0.000 0.840 25 A CB 0.532 19.495 19.000 -0.060 0.000 1.179 25 A HN 1.075 nan 8.150 nan 0.000 0.504 26 A N 3.128 126.128 122.820 0.300 0.000 2.260 26 A HA 0.659 4.979 4.320 0.000 0.000 0.308 26 A C -0.376 177.487 177.584 0.464 0.000 1.254 26 A CA -0.270 52.109 52.037 0.570 0.000 0.874 26 A CB -0.170 19.352 19.000 0.870 0.000 1.153 26 A HN 0.734 nan 8.150 nan 0.000 0.527 27 I N 2.645 123.281 120.570 0.110 0.000 2.378 27 I HA 0.410 4.580 4.170 0.000 0.000 0.291 27 I C -1.127 174.911 176.117 -0.131 0.000 0.992 27 I CA -0.354 60.986 61.300 0.066 0.000 1.154 27 I CB 1.215 39.227 38.000 0.020 0.000 1.315 27 I HN 0.651 nan 8.210 nan 0.000 0.448 28 Y N 4.208 124.603 120.300 0.158 0.000 2.462 28 Y HA 0.508 5.058 4.550 -0.000 0.000 0.346 28 Y C 0.122 176.068 175.900 0.078 0.000 0.976 28 Y CA -1.007 57.169 58.100 0.126 0.000 1.044 28 Y CB 1.775 40.361 38.460 0.209 0.000 1.230 28 Y HN 0.377 nan 8.280 nan 0.000 0.455 29 R N 3.265 123.799 120.500 0.057 0.000 2.347 29 R HA 0.213 4.553 4.340 0.000 0.000 0.304 29 R C 0.162 176.226 176.300 -0.393 0.000 1.072 29 R CA -0.499 55.378 56.100 -0.371 0.000 0.980 29 R CB 0.585 30.562 30.300 -0.540 0.000 0.986 29 R HN 0.681 nan 8.270 nan 0.000 0.448 30 R N 2.705 122.956 120.500 -0.415 0.000 2.560 30 R HA 0.236 4.576 4.340 0.000 0.000 0.270 30 R C -0.865 175.079 176.300 -0.593 0.000 1.074 30 R CA -0.244 55.646 56.100 -0.350 0.000 1.140 30 R CB 0.877 31.068 30.300 -0.183 0.000 1.073 30 R HN 0.620 nan 8.270 nan 0.000 0.527 31 H N -0.663 118.364 119.070 -0.071 0.000 2.941 31 H HA 0.319 4.875 4.556 0.000 0.000 0.344 31 H C 0.216 175.519 175.328 -0.043 0.000 1.235 31 H CA -1.086 54.923 56.048 -0.065 0.000 1.149 31 H CB 1.533 31.261 29.762 -0.058 0.000 1.885 31 H HN 0.570 nan 8.280 nan 0.000 0.558 32 R N 0.609 121.172 120.500 0.105 0.000 2.357 32 R HA -0.016 4.324 4.340 0.000 0.000 0.202 32 R C 1.409 177.728 176.300 0.033 0.000 1.047 32 R CA 0.857 56.984 56.100 0.045 0.000 1.034 32 R CB -0.439 29.878 30.300 0.029 0.000 0.875 32 R HN 0.701 nan 8.270 nan 0.000 0.473 33 G N 1.677 110.502 108.800 0.042 0.000 2.421 33 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 33 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 33 G C 0.720 175.630 174.900 0.016 0.000 1.171 33 G CA 0.647 45.761 45.100 0.023 0.000 0.775 33 G HN 0.430 nan 8.290 nan 0.000 0.543 34 G N 0.676 109.486 108.800 0.018 0.000 2.350 34 G HA2 0.452 4.412 3.960 0.000 0.000 0.306 34 G HA3 0.452 4.412 3.960 0.000 0.000 0.306 34 G C 0.325 175.258 174.900 0.056 0.000 1.094 34 G CA 0.412 45.536 45.100 0.041 0.000 0.953 34 G HN 0.528 nan 8.290 nan 0.000 0.420 35 S N 0.362 116.117 115.700 0.091 0.000 2.600 35 S HA 0.608 5.078 4.470 0.000 0.000 0.265 35 S C 0.285 175.039 174.600 0.257 0.000 1.325 35 S CA -0.233 58.038 58.200 0.118 0.000 1.002 35 S CB 1.609 64.844 63.200 0.058 0.000 0.921 35 S HN 1.425 nan 8.310 nan 0.000 0.554 36 V N -1.701 118.348 119.914 0.225 0.000 2.789 36 V HA 0.892 5.012 4.120 0.000 0.000 0.311 36 V C -0.436 175.872 176.094 0.357 0.000 1.073 36 V CA -0.705 61.751 62.300 0.260 0.000 0.921 36 V CB 1.402 33.304 31.823 0.132 0.000 1.009 36 V HN 1.146 nan 8.190 nan 0.000 0.426 37 T N 0.958 115.751 114.554 0.398 0.000 2.824 37 T HA 0.540 4.890 4.350 0.000 0.000 0.282 37 T C -0.862 174.038 174.700 0.333 0.000 0.993 37 T CA -0.379 61.931 62.100 0.349 0.000 0.967 37 T CB 1.261 70.307 68.868 0.297 0.000 0.960 37 T HN 0.925 nan 8.240 nan 0.000 0.441 38 Y N 3.698 124.083 120.300 0.143 0.000 2.605 38 Y HA 0.330 4.880 4.550 0.000 0.000 0.336 38 Y C 0.746 176.618 175.900 -0.046 0.000 1.111 38 Y CA -0.227 57.747 58.100 -0.211 0.000 1.422 38 Y CB 0.254 38.553 38.460 -0.268 0.000 1.193 38 Y HN 0.588 nan 8.280 nan 0.000 0.526 39 V N 4.532 124.085 119.914 -0.602 0.000 2.398 39 V HA -0.020 4.100 4.120 0.000 0.000 0.236 39 V C 0.363 176.067 176.094 -0.651 0.000 1.054 39 V CA 0.867 62.927 62.300 -0.399 0.000 1.060 39 V CB 0.199 31.950 31.823 -0.121 0.000 0.707 39 V HN 0.804 nan 8.190 nan 0.000 0.480 40 c N -1.359 116.730 118.600 -0.852 0.000 3.241 40 c HA 0.695 5.265 4.570 0.000 0.000 0.312 40 c C 0.648 174.531 174.090 -0.345 0.000 1.350 40 c CA -0.793 55.218 56.329 -0.530 0.000 1.415 40 c CB 0.972 43.254 42.510 -0.381 0.000 1.770 40 c HN 0.610 nan 8.230 nan 0.000 0.466 41 G N 0.399 109.197 108.800 -0.005 0.000 2.636 41 G HA2 0.554 4.514 3.960 0.000 0.000 0.246 41 G HA3 0.554 4.514 3.960 0.000 0.000 0.246 41 G C 0.045 174.850 174.900 -0.157 0.000 1.216 41 G CA 0.652 45.745 45.100 -0.011 0.000 0.854 41 G HN 1.344 nan 8.290 nan 0.000 0.572 42 G N -1.518 107.064 108.800 -0.363 0.000 2.645 42 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 42 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 42 G C -1.222 173.573 174.900 -0.176 0.000 1.415 42 G CA -0.371 44.629 45.100 -0.167 0.000 0.785 42 G HN 0.921 nan 8.290 nan 0.000 0.483 43 S N -0.322 115.376 115.700 -0.005 0.000 2.547 43 S HA 0.495 4.965 4.470 0.000 0.000 0.281 43 S C -0.655 173.997 174.600 0.087 0.000 1.118 43 S CA -0.605 57.663 58.200 0.113 0.000 0.947 43 S CB 1.787 65.078 63.200 0.152 0.000 1.053 43 S HN 0.639 nan 8.310 nan 0.000 0.482 44 L N 4.116 125.417 121.223 0.131 0.000 2.433 44 L HA 0.186 4.526 4.340 0.000 0.000 0.275 44 L C 0.270 177.137 176.870 -0.005 0.000 1.128 44 L CA -0.178 54.685 54.840 0.038 0.000 0.875 44 L CB 0.617 42.694 42.059 0.030 0.000 1.171 44 L HN 0.761 nan 8.230 nan 0.000 0.463 45 M N 2.693 122.283 119.600 -0.015 0.000 2.394 45 M HA 0.062 4.542 4.480 0.000 0.000 0.266 45 M C 0.739 176.997 176.300 -0.070 0.000 1.098 45 M CA 0.609 55.894 55.300 -0.025 0.000 1.149 45 M CB -0.473 32.150 32.600 0.039 0.000 1.369 45 M HN 0.695 nan 8.290 nan 0.000 0.450 46 S N -1.936 113.709 115.700 -0.091 0.000 2.597 46 S HA 0.373 4.843 4.470 0.000 0.000 0.274 46 S C -2.548 171.956 174.600 -0.160 0.000 1.132 46 S CA -0.875 57.267 58.200 -0.096 0.000 0.835 46 S CB 0.848 64.091 63.200 0.071 0.000 1.092 46 S HN -0.127 nan 8.310 nan 0.000 0.457 47 P HA -0.071 nan 4.420 nan 0.000 0.218 47 P C 0.824 178.039 177.300 -0.142 0.000 1.152 47 P CA 1.758 64.809 63.100 -0.081 0.000 0.857 47 P CB -0.092 31.682 31.700 0.122 0.000 0.787 48 c N -5.331 113.198 118.600 -0.119 0.000 3.104 48 c HA 0.288 4.858 4.570 0.000 0.000 0.284 48 c C 0.083 173.751 174.090 -0.703 0.000 1.326 48 c CA -0.691 55.399 56.329 -0.398 0.000 1.725 48 c CB -1.453 40.821 42.510 -0.394 0.000 2.156 48 c HN 0.188 nan 8.230 nan 0.000 0.638 49 W N 0.283 121.481 121.300 -0.169 0.000 2.683 49 W HA 0.648 5.308 4.660 -0.000 0.000 0.329 49 W C -0.754 175.681 176.519 -0.140 0.000 1.037 49 W CA -0.524 56.736 57.345 -0.142 0.000 1.232 49 W CB 1.052 30.447 29.460 -0.109 0.000 1.390 49 W HN -0.308 nan 8.180 nan 0.000 0.465 50 V N 5.137 125.093 119.914 0.069 0.000 2.680 50 V HA 0.496 4.616 4.120 0.000 0.000 0.309 50 V C -0.549 175.602 176.094 0.096 0.000 1.052 50 V CA -1.207 61.114 62.300 0.036 0.000 0.908 50 V CB 1.998 33.798 31.823 -0.039 0.000 1.001 50 V HN 0.523 nan 8.190 nan 0.000 0.431 51 I N 2.860 123.481 120.570 0.085 0.000 2.493 51 I HA 0.726 4.896 4.170 0.000 0.000 0.298 51 I C 0.131 176.295 176.117 0.079 0.000 0.998 51 I CA 0.505 61.865 61.300 0.100 0.000 1.137 51 I CB 1.963 40.019 38.000 0.094 0.000 1.310 51 I HN 0.782 nan 8.210 nan 0.000 0.445 52 S N 4.529 120.290 115.700 0.103 0.000 3.144 52 S HA 0.867 5.337 4.470 0.000 0.000 0.325 52 S C -1.358 173.311 174.600 0.116 0.000 1.161 52 S CA -0.240 58.031 58.200 0.119 0.000 0.920 52 S CB 1.400 64.719 63.200 0.198 0.000 1.340 52 S HN 0.773 nan 8.310 nan 0.000 0.681 53 A N 0.985 123.887 122.820 0.137 0.000 2.331 53 A HA 0.572 4.892 4.320 0.000 0.000 0.320 53 A C 0.957 178.635 177.584 0.157 0.000 1.138 53 A CA 0.087 52.184 52.037 0.100 0.000 0.790 53 A CB 0.774 19.818 19.000 0.074 0.000 1.206 53 A HN 0.950 nan 8.150 nan 0.000 0.470 54 T N -0.461 114.160 114.554 0.110 0.000 2.833 54 T HA -0.227 4.123 4.350 0.000 0.000 0.269 54 T C 1.571 176.238 174.700 -0.056 0.000 1.054 54 T CA 1.878 64.018 62.100 0.067 0.000 1.135 54 T CB -0.572 68.191 68.868 -0.175 0.000 0.869 54 T HN 0.823 nan 8.240 nan 0.000 0.466 55 H N 0.858 119.809 119.070 -0.197 0.000 2.422 55 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 55 H C 1.749 176.983 175.328 -0.157 0.000 1.098 55 H CA 1.537 57.503 56.048 -0.137 0.000 1.315 55 H CB -0.579 29.319 29.762 0.227 0.000 1.382 55 H HN 0.445 nan 8.280 nan 0.000 0.523 56 c N 0.481 118.843 118.600 -0.398 0.000 2.393 56 c HA -0.177 4.393 4.570 0.000 0.000 0.292 56 c C 1.722 175.254 174.090 -0.930 0.000 1.347 56 c CA 0.967 56.800 56.329 -0.827 0.000 1.810 56 c CB -1.643 40.022 42.510 -1.409 0.000 1.899 56 c HN 0.517 nan 8.230 nan 0.000 0.532 57 F N -1.696 118.174 119.950 -0.133 0.000 2.798 57 F HA 0.311 4.838 4.527 0.000 0.000 0.328 57 F C 1.703 177.478 175.800 -0.041 0.000 1.098 57 F CA -0.329 57.623 58.000 -0.079 0.000 1.172 57 F CB -0.370 38.520 39.000 -0.183 0.000 1.072 57 F HN -0.025 nan 8.300 nan 0.000 0.555 58 I N 0.531 121.103 120.570 0.003 0.000 2.315 58 I HA -0.174 3.996 4.170 0.000 0.000 0.248 58 I C 1.609 177.714 176.117 -0.020 0.000 1.117 58 I CA 1.302 62.591 61.300 -0.020 0.000 1.404 58 I CB -0.858 37.110 38.000 -0.053 0.000 1.071 58 I HN 0.060 nan 8.210 nan 0.000 0.419 59 D N -0.488 119.889 120.400 -0.037 0.000 2.224 59 D HA -0.122 4.518 4.640 0.000 0.000 0.205 59 D C 0.403 176.449 176.300 -0.423 0.000 0.965 59 D CA 1.155 55.047 54.000 -0.179 0.000 0.852 59 D CB -0.070 40.660 40.800 -0.116 0.000 0.947 59 D HN 0.352 nan 8.370 nan 0.000 0.494 60 Y N -0.198 120.174 120.300 0.120 0.000 2.470 60 Y HA 0.266 4.816 4.550 0.000 0.000 0.352 60 Y C -2.077 173.976 175.900 0.255 0.000 0.967 60 Y CA -1.855 56.346 58.100 0.168 0.000 1.121 60 Y CB 1.329 39.882 38.460 0.154 0.000 1.149 60 Y HN -0.125 nan 8.280 nan 0.000 0.641 61 P HA 0.112 nan 4.420 nan 0.000 0.220 61 P C -0.321 177.072 177.300 0.155 0.000 1.806 61 P CA 0.084 63.294 63.100 0.184 0.000 0.976 61 P CB 0.395 32.149 31.700 0.091 0.000 1.952 62 K N 2.494 123.036 120.400 0.237 0.000 2.513 62 K HA 0.186 4.506 4.320 0.000 0.000 0.251 62 K C 1.081 177.815 176.600 0.224 0.000 0.939 62 K CA -0.585 55.803 56.287 0.168 0.000 0.793 62 K CB 2.314 34.897 32.500 0.137 0.000 1.241 62 K HN 0.006 nan 8.250 nan 0.000 0.431 63 K N 1.683 122.153 120.400 0.118 0.000 1.991 63 K HA -0.161 4.159 4.320 0.000 0.000 0.212 63 K C 1.006 177.719 176.600 0.188 0.000 1.049 63 K CA 1.629 57.982 56.287 0.111 0.000 0.932 63 K CB -0.098 32.405 32.500 0.006 0.000 0.717 63 K HN 0.436 nan 8.250 nan 0.000 0.441 64 E N 0.789 121.045 120.200 0.093 0.000 2.416 64 E HA -0.039 4.311 4.350 0.000 0.000 0.189 64 E C -0.039 176.559 176.600 -0.004 0.000 1.091 64 E CA 0.125 56.554 56.400 0.049 0.000 0.889 64 E CB 0.010 29.719 29.700 0.014 0.000 1.015 64 E HN 0.279 nan 8.360 nan 0.000 0.479 65 D N -0.624 119.753 120.400 -0.038 0.000 2.349 65 D HA -0.018 4.622 4.640 0.000 0.000 0.224 65 D C -0.686 175.295 176.300 -0.532 0.000 1.029 65 D CA 0.497 54.310 54.000 -0.311 0.000 0.879 65 D CB 0.083 40.632 40.800 -0.418 0.000 0.906 65 D HN 0.240 nan 8.370 nan 0.000 0.528 66 Y N -0.415 119.875 120.300 -0.017 0.000 2.485 66 Y HA 0.514 5.064 4.550 -0.000 0.000 0.345 66 Y C -0.146 175.759 175.900 0.008 0.000 0.998 66 Y CA -1.170 56.942 58.100 0.019 0.000 1.059 66 Y CB 1.585 40.089 38.460 0.074 0.000 1.234 66 Y HN -0.323 nan 8.280 nan 0.000 0.461 67 I N 2.412 123.099 120.570 0.194 0.000 2.608 67 I HA 0.562 4.732 4.170 0.000 0.000 0.295 67 I C -1.012 175.218 176.117 0.187 0.000 1.049 67 I CA -0.817 60.535 61.300 0.086 0.000 1.063 67 I CB 2.157 40.110 38.000 -0.078 0.000 1.248 67 I HN 0.402 nan 8.210 nan 0.000 0.424 68 V N 6.249 126.235 119.914 0.121 0.000 2.769 68 V HA 0.619 4.739 4.120 0.000 0.000 0.312 68 V C -1.710 174.499 176.094 0.191 0.000 1.061 68 V CA -0.354 62.085 62.300 0.232 0.000 0.931 68 V CB 1.790 33.727 31.823 0.190 0.000 1.010 68 V HN 0.563 nan 8.190 nan 0.000 0.433 69 Y N 4.786 125.306 120.300 0.367 0.000 2.446 69 Y HA 0.773 5.323 4.550 0.000 0.000 0.338 69 Y C -0.209 175.903 175.900 0.354 0.000 1.055 69 Y CA -0.857 57.444 58.100 0.335 0.000 1.101 69 Y CB 1.999 40.648 38.460 0.316 0.000 1.221 69 Y HN 0.515 nan 8.280 nan 0.000 0.460 70 L N 1.179 122.722 121.223 0.534 0.000 2.330 70 L HA 0.610 4.950 4.340 0.000 0.000 0.271 70 L C 0.765 177.843 176.870 0.347 0.000 1.013 70 L CA -0.585 54.506 54.840 0.419 0.000 0.816 70 L CB 1.246 43.570 42.059 0.442 0.000 1.287 70 L HN 0.841 nan 8.230 nan 0.000 0.435 71 G N 1.707 110.669 108.800 0.269 0.000 2.176 71 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 71 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 71 G C 0.355 175.356 174.900 0.167 0.000 1.024 71 G CA 0.429 45.643 45.100 0.190 0.000 0.755 71 G HN 0.607 nan 8.290 nan 0.000 0.507 72 R N -0.307 120.323 120.500 0.216 0.000 2.393 72 R HA 0.644 4.984 4.340 0.000 0.000 0.315 72 R C 0.936 177.373 176.300 0.229 0.000 0.952 72 R CA -0.094 56.114 56.100 0.180 0.000 0.842 72 R CB 0.979 31.381 30.300 0.170 0.000 1.163 72 R HN 0.046 nan 8.270 nan 0.000 0.450 73 S N 2.831 118.627 115.700 0.159 0.000 2.505 73 S HA 0.271 4.741 4.470 0.000 0.000 0.216 73 S C 0.182 174.943 174.600 0.270 0.000 1.018 73 S CA -0.049 58.236 58.200 0.141 0.000 0.911 73 S CB 0.337 63.563 63.200 0.043 0.000 0.818 73 S HN 0.531 nan 8.310 nan 0.000 0.497 74 R N 0.163 120.805 120.500 0.238 0.000 2.807 74 R HA 0.416 4.756 4.340 0.000 0.000 0.276 74 R C 0.066 176.311 176.300 -0.092 0.000 0.979 74 R CA -0.653 55.539 56.100 0.153 0.000 0.928 74 R CB 1.172 31.488 30.300 0.026 0.000 1.191 74 R HN 0.015 nan 8.270 nan 0.000 0.471 75 L N 1.961 123.012 121.223 -0.288 0.000 2.131 75 L HA -0.088 4.252 4.340 0.000 0.000 0.206 75 L C 1.096 177.871 176.870 -0.158 0.000 1.087 75 L CA 2.096 56.635 54.840 -0.502 0.000 0.767 75 L CB -0.166 41.604 42.059 -0.481 0.000 0.917 75 L HN 0.683 nan 8.230 nan 0.000 0.441 76 N N -2.231 116.405 118.700 -0.107 0.000 2.482 76 N HA 0.077 4.817 4.740 0.000 0.000 0.179 76 N C 0.485 175.949 175.510 -0.078 0.000 1.039 76 N CA 0.588 53.602 53.050 -0.061 0.000 0.884 76 N CB -0.204 38.260 38.487 -0.039 0.000 1.113 76 N HN 0.301 nan 8.380 nan 0.000 0.440 77 S N -0.508 115.141 115.700 -0.086 0.000 2.704 77 S HA 0.482 4.952 4.470 0.000 0.000 0.305 77 S C -0.621 173.913 174.600 -0.110 0.000 1.107 77 S CA -1.045 57.108 58.200 -0.080 0.000 0.993 77 S CB 1.135 64.302 63.200 -0.055 0.000 1.110 77 S HN -0.013 nan 8.310 nan 0.000 0.534 78 N N 1.561 120.206 118.700 -0.092 0.000 2.488 78 N HA 0.318 5.058 4.740 0.000 0.000 0.274 78 N C -0.769 174.707 175.510 -0.057 0.000 1.111 78 N CA -0.005 52.988 53.050 -0.095 0.000 0.974 78 N CB 0.889 39.344 38.487 -0.053 0.000 1.089 78 N HN 0.635 nan 8.380 nan 0.000 0.465 79 T N 3.039 117.562 114.554 -0.053 0.000 2.749 79 T HA 0.084 4.434 4.350 0.000 0.000 0.295 79 T C 0.362 175.066 174.700 0.006 0.000 0.936 79 T CA -0.831 61.262 62.100 -0.012 0.000 1.060 79 T CB 0.479 69.355 68.868 0.013 0.000 0.904 79 T HN 0.309 nan 8.240 nan 0.000 0.500 80 Q N 1.993 121.796 119.800 0.006 0.000 2.286 80 Q HA 0.204 4.544 4.340 0.000 0.000 0.290 80 Q C 1.130 177.146 176.000 0.026 0.000 1.049 80 Q CA 0.548 56.359 55.803 0.012 0.000 0.923 80 Q CB -0.418 28.323 28.738 0.005 0.000 1.183 80 Q HN 1.062 nan 8.270 nan 0.000 0.383 81 G N 1.607 110.426 108.800 0.032 0.000 2.179 81 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 81 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 81 G C 0.081 175.025 174.900 0.073 0.000 0.977 81 G CA 0.436 45.562 45.100 0.045 0.000 0.641 81 G HN 0.927 nan 8.290 nan 0.000 0.533 82 E N 0.136 120.387 120.200 0.085 0.000 2.409 82 E HA 0.588 4.938 4.350 0.000 0.000 0.257 82 E C 0.149 176.827 176.600 0.129 0.000 1.150 82 E CA -0.269 56.216 56.400 0.141 0.000 0.942 82 E CB 0.522 30.314 29.700 0.152 0.000 0.979 82 E HN 0.154 nan 8.360 nan 0.000 0.447 83 M N 1.442 121.142 119.600 0.168 0.000 2.326 83 M HA 0.306 4.786 4.480 0.000 0.000 0.292 83 M C -0.787 175.384 176.300 -0.216 0.000 1.081 83 M CA -0.618 54.647 55.300 -0.057 0.000 0.919 83 M CB 1.869 34.445 32.600 -0.041 0.000 1.634 83 M HN 0.616 nan 8.290 nan 0.000 0.451 84 K N 2.305 122.390 120.400 -0.525 0.000 2.182 84 K HA 0.771 5.091 4.320 0.000 0.000 0.262 84 K C -1.842 174.256 176.600 -0.838 0.000 0.957 84 K CA -0.195 55.696 56.287 -0.659 0.000 0.842 84 K CB 1.238 33.413 32.500 -0.540 0.000 1.099 84 K HN 0.470 nan 8.250 nan 0.000 0.438 85 F N 2.129 121.946 119.950 -0.222 0.000 2.578 85 F HA 0.246 4.773 4.527 0.000 0.000 0.311 85 F C 0.094 175.819 175.800 -0.126 0.000 1.094 85 F CA -0.874 57.047 58.000 -0.131 0.000 0.923 85 F CB 1.773 40.721 39.000 -0.087 0.000 1.230 85 F HN 0.506 nan 8.300 nan 0.000 0.450 86 E N 0.884 121.134 120.200 0.083 0.000 2.312 86 E HA 0.562 4.912 4.350 0.000 0.000 0.259 86 E C -1.161 175.453 176.600 0.023 0.000 1.122 86 E CA -0.878 55.545 56.400 0.038 0.000 0.922 86 E CB 1.820 31.522 29.700 0.003 0.000 1.109 86 E HN 0.274 nan 8.360 nan 0.000 0.442 87 V N 2.340 122.255 119.914 0.002 0.000 2.318 87 V HA 0.022 4.142 4.120 0.000 0.000 0.271 87 V C 0.532 176.579 176.094 -0.078 0.000 1.030 87 V CA -0.270 61.993 62.300 -0.062 0.000 0.844 87 V CB 0.685 32.474 31.823 -0.057 0.000 1.015 87 V HN 0.636 nan 8.190 nan 0.000 0.460 88 E N 3.042 123.165 120.200 -0.129 0.000 2.274 88 E HA 0.021 4.371 4.350 0.000 0.000 0.194 88 E C 0.600 177.132 176.600 -0.113 0.000 0.996 88 E CA 0.769 57.099 56.400 -0.116 0.000 0.840 88 E CB 0.058 29.671 29.700 -0.145 0.000 0.772 88 E HN 0.790 nan 8.360 nan 0.000 0.491 89 N N -0.675 117.933 118.700 -0.155 0.000 2.537 89 N HA 0.239 4.979 4.740 0.000 0.000 0.281 89 N C -2.121 173.301 175.510 -0.146 0.000 1.097 89 N CA -0.438 52.544 53.050 -0.114 0.000 0.964 89 N CB 0.985 39.418 38.487 -0.089 0.000 1.588 89 N HN -0.094 nan 8.380 nan 0.000 0.511 90 L N 4.950 126.092 121.223 -0.136 0.000 2.298 90 L HA 0.681 5.021 4.340 0.000 0.000 0.284 90 L C -1.293 175.481 176.870 -0.160 0.000 1.013 90 L CA -0.717 53.990 54.840 -0.222 0.000 0.824 90 L CB 1.065 42.935 42.059 -0.315 0.000 1.221 90 L HN 0.547 nan 8.230 nan 0.000 0.418 91 I N 4.662 125.148 120.570 -0.140 0.000 2.389 91 I HA 0.594 4.764 4.170 0.000 0.000 0.288 91 I C -1.523 174.579 176.117 -0.025 0.000 0.999 91 I CA -0.216 61.020 61.300 -0.107 0.000 1.129 91 I CB 1.292 39.176 38.000 -0.193 0.000 1.288 91 I HN 0.477 nan 8.210 nan 0.000 0.444 92 L N 6.513 127.755 121.223 0.031 0.000 2.400 92 L HA 0.486 4.826 4.340 0.000 0.000 0.264 92 L C -0.175 176.925 176.870 0.383 0.000 1.061 92 L CA -0.493 54.435 54.840 0.146 0.000 0.799 92 L CB 0.453 42.550 42.059 0.064 0.000 1.240 92 L HN 0.603 nan 8.230 nan 0.000 0.461 93 H N 0.368 119.591 119.070 0.255 0.000 2.604 93 H HA 0.235 4.791 4.556 0.000 0.000 0.306 93 H C 0.469 175.948 175.328 0.253 0.000 1.075 93 H CA -0.375 55.849 56.048 0.294 0.000 1.357 93 H CB 0.889 30.549 29.762 -0.169 0.000 1.426 93 H HN 0.334 nan 8.280 nan 0.000 0.470 94 K N 2.214 122.811 120.400 0.328 0.000 2.160 94 K HA -0.113 4.207 4.320 0.000 0.000 0.206 94 K C 0.435 177.012 176.600 -0.039 0.000 1.047 94 K CA 1.588 57.960 56.287 0.141 0.000 0.930 94 K CB 0.244 32.877 32.500 0.221 0.000 0.720 94 K HN 0.620 nan 8.250 nan 0.000 0.450 95 D N -1.036 119.142 120.400 -0.370 0.000 2.388 95 D HA -0.031 4.609 4.640 0.000 0.000 0.221 95 D C -0.346 175.849 176.300 -0.175 0.000 1.133 95 D CA -0.334 53.498 54.000 -0.280 0.000 0.831 95 D CB -0.438 40.179 40.800 -0.306 0.000 0.962 95 D HN 0.125 nan 8.370 nan 0.000 0.502 96 Y N 1.672 121.863 120.300 -0.183 0.000 2.805 96 Y HA 0.103 4.653 4.550 -0.000 0.000 0.337 96 Y C 0.091 175.983 175.900 -0.014 0.000 1.252 96 Y CA 0.416 58.487 58.100 -0.047 0.000 1.515 96 Y CB 0.439 38.905 38.460 0.009 0.000 1.305 96 Y HN -0.252 nan 8.280 nan 0.000 0.600 97 S N 2.531 117.734 115.700 -0.828 0.000 2.596 97 S HA 0.920 5.390 4.470 0.000 0.000 0.270 97 S C -1.454 172.625 174.600 -0.868 0.000 1.155 97 S CA -0.289 57.540 58.200 -0.619 0.000 0.827 97 S CB 1.663 64.785 63.200 -0.131 0.000 1.130 97 S HN 1.011 nan 8.310 nan 0.000 0.467 98 A N 1.129 123.598 122.820 -0.585 0.000 2.609 98 A HA 0.805 5.125 4.320 0.000 0.000 0.291 98 A C -1.264 176.102 177.584 -0.364 0.000 1.096 98 A CA -0.735 50.937 52.037 -0.608 0.000 0.684 98 A CB 1.046 19.614 19.000 -0.721 0.000 1.282 98 A HN 0.736 nan 8.150 nan 0.000 0.412 99 D N -0.596 119.581 120.400 -0.372 0.000 2.730 99 D HA 0.254 4.894 4.640 0.000 0.000 0.202 99 D C 1.421 177.580 176.300 -0.235 0.000 1.283 99 D CA 0.846 54.701 54.000 -0.242 0.000 1.159 99 D CB -0.769 39.919 40.800 -0.187 0.000 1.167 99 D HN 0.615 nan 8.370 nan 0.000 0.557 100 T N -1.931 112.512 114.554 -0.185 0.000 2.942 100 T HA 0.042 4.392 4.350 0.000 0.000 0.265 100 T C 1.094 175.701 174.700 -0.155 0.000 1.062 100 T CA 0.639 62.658 62.100 -0.134 0.000 1.139 100 T CB -0.166 68.652 68.868 -0.084 0.000 0.883 100 T HN 0.214 nan 8.240 nan 0.000 0.468 101 L N 0.322 121.386 121.223 -0.266 0.000 2.439 101 L HA 0.741 5.081 4.340 0.000 0.000 0.264 101 L C -0.810 175.544 176.870 -0.860 0.000 1.531 101 L CA 0.087 54.729 54.840 -0.331 0.000 0.727 101 L CB 0.814 42.781 42.059 -0.154 0.000 0.952 101 L HN 0.479 nan 8.230 nan 0.000 0.521 102 A N 0.387 122.600 122.820 -1.012 0.000 2.590 102 A HA 0.662 4.982 4.320 0.000 0.000 0.294 102 A C -1.739 175.176 177.584 -1.115 0.000 1.046 102 A CA -0.545 50.374 52.037 -1.863 0.000 0.684 102 A CB 0.980 19.106 19.000 -1.456 0.000 1.279 102 A HN 0.473 nan 8.150 nan 0.000 0.415 103 H N 2.304 120.584 119.070 -1.317 0.000 3.013 103 H HA 0.345 4.901 4.556 0.000 0.000 0.326 103 H C -1.122 174.020 175.328 -0.310 0.000 0.973 103 H CA -0.701 54.989 56.048 -0.597 0.000 1.369 103 H CB 1.163 30.816 29.762 -0.181 0.000 1.598 103 H HN 0.692 nan 8.280 nan 0.000 0.518 104 H N 2.684 121.684 119.070 -0.117 0.000 2.473 104 H HA 0.097 4.653 4.556 0.000 0.000 0.327 104 H C 0.759 176.126 175.328 0.066 0.000 1.105 104 H CA -0.376 55.669 56.048 -0.006 0.000 1.280 104 H CB 1.101 30.805 29.762 -0.097 0.000 1.450 104 H HN 0.772 nan 8.280 nan 0.000 0.492 105 N N 1.380 120.292 118.700 0.352 0.000 2.714 105 N HA -0.209 4.531 4.740 0.000 0.000 0.250 105 N C -0.490 175.175 175.510 0.258 0.000 1.117 105 N CA 0.562 53.862 53.050 0.417 0.000 0.719 105 N CB -0.630 38.078 38.487 0.368 0.000 1.081 105 N HN 0.635 nan 8.380 nan 0.000 0.557 106 D N 1.484 122.031 120.400 0.245 0.000 2.489 106 D HA 0.364 5.004 4.640 0.000 0.000 0.237 106 D C 0.014 176.310 176.300 -0.006 0.000 1.212 106 D CA 0.320 54.475 54.000 0.258 0.000 1.058 106 D CB -0.321 40.688 40.800 0.347 0.000 1.098 106 D HN 0.431 nan 8.370 nan 0.000 0.509 107 I N 0.914 121.401 120.570 -0.138 0.000 2.841 107 I HA 0.663 4.833 4.170 0.000 0.000 0.298 107 I C -1.931 174.090 176.117 -0.159 0.000 1.304 107 I CA -0.548 60.561 61.300 -0.319 0.000 1.019 107 I CB 1.796 39.241 38.000 -0.924 0.000 1.282 107 I HN 0.263 nan 8.210 nan 0.000 0.432 108 A N 6.650 129.504 122.820 0.057 0.000 2.594 108 A HA 0.794 5.114 4.320 0.000 0.000 0.296 108 A C -2.296 175.416 177.584 0.214 0.000 1.061 108 A CA -0.461 51.702 52.037 0.210 0.000 0.689 108 A CB 1.587 20.669 19.000 0.137 0.000 1.280 108 A HN 0.600 nan 8.150 nan 0.000 0.406 109 L N 1.174 122.498 121.223 0.169 0.000 2.385 109 L HA 0.656 4.996 4.340 0.000 0.000 0.273 109 L C -1.443 175.465 176.870 0.063 0.000 0.990 109 L CA -0.600 54.337 54.840 0.163 0.000 0.821 109 L CB 1.957 44.127 42.059 0.185 0.000 1.279 109 L HN 0.606 nan 8.230 nan 0.000 0.412 110 L N 3.806 125.044 121.223 0.026 0.000 2.325 110 L HA 0.477 4.817 4.340 0.000 0.000 0.281 110 L C -0.131 176.568 176.870 -0.286 0.000 1.004 110 L CA -0.253 54.494 54.840 -0.156 0.000 0.823 110 L CB 1.539 43.480 42.059 -0.197 0.000 1.236 110 L HN 0.400 nan 8.230 nan 0.000 0.415 111 K N 4.464 124.496 120.400 -0.613 0.000 2.205 111 K HA 0.667 4.987 4.320 0.000 0.000 0.279 111 K C -0.720 175.523 176.600 -0.594 0.000 1.027 111 K CA -0.490 55.133 56.287 -1.107 0.000 0.932 111 K CB 0.896 32.521 32.500 -1.458 0.000 1.032 111 K HN 0.703 nan 8.250 nan 0.000 0.466 112 I N 0.593 120.823 120.570 -0.567 0.000 2.474 112 I HA 0.588 4.758 4.170 0.000 0.000 0.294 112 I C -0.835 175.124 176.117 -0.263 0.000 1.005 112 I CA -0.974 60.103 61.300 -0.371 0.000 1.113 112 I CB 1.967 39.636 38.000 -0.552 0.000 1.289 112 I HN 0.534 nan 8.210 nan 0.000 0.436 113 R N 3.500 123.988 120.500 -0.021 0.000 2.604 113 R HA 0.476 4.816 4.340 0.000 0.000 0.281 113 R C -0.414 176.059 176.300 0.288 0.000 1.020 113 R CA -0.421 55.749 56.100 0.118 0.000 0.899 113 R CB 2.406 32.711 30.300 0.009 0.000 1.205 113 R HN 1.033 nan 8.270 nan 0.000 0.450 114 S N 1.854 117.765 115.700 0.352 0.000 2.626 114 S HA 0.048 4.518 4.470 0.000 0.000 0.257 114 S C 1.206 175.802 174.600 -0.006 0.000 1.288 114 S CA -0.209 58.013 58.200 0.037 0.000 0.980 114 S CB 1.045 64.145 63.200 -0.168 0.000 0.975 114 S HN 0.805 nan 8.310 nan 0.000 0.577 115 K N 0.092 120.451 120.400 -0.069 0.000 2.097 115 K HA -0.105 4.215 4.320 0.000 0.000 0.206 115 K C 0.967 177.551 176.600 -0.026 0.000 1.049 115 K CA 1.757 58.016 56.287 -0.046 0.000 0.933 115 K CB -0.425 32.039 32.500 -0.059 0.000 0.717 115 K HN 0.587 nan 8.250 nan 0.000 0.442 116 E N 0.610 120.793 120.200 -0.028 0.000 2.416 116 E HA 0.114 4.464 4.350 0.000 0.000 0.189 116 E C 0.380 176.987 176.600 0.012 0.000 1.091 116 E CA 0.612 57.007 56.400 -0.010 0.000 0.889 116 E CB 0.198 29.889 29.700 -0.014 0.000 1.015 116 E HN 0.578 nan 8.360 nan 0.000 0.479 117 G N 1.827 110.640 108.800 0.021 0.000 2.305 117 G HA2 -0.380 3.580 3.960 0.000 0.000 0.287 117 G HA3 -0.380 3.580 3.960 0.000 0.000 0.287 117 G C -0.116 174.814 174.900 0.050 0.000 1.036 117 G CA 0.702 45.821 45.100 0.031 0.000 0.887 117 G HN 0.360 nan 8.290 nan 0.000 0.505 118 R N -1.676 118.877 120.500 0.087 0.000 2.873 118 R HA 0.841 5.181 4.340 0.000 0.000 0.264 118 R C 0.149 176.561 176.300 0.187 0.000 1.026 118 R CA -0.808 55.363 56.100 0.119 0.000 1.002 118 R CB 0.911 31.283 30.300 0.120 0.000 1.174 118 R HN 0.131 nan 8.270 nan 0.000 0.488 119 c N 0.243 118.931 118.600 0.146 0.000 2.484 119 c HA 0.704 5.274 4.570 0.000 0.000 0.409 119 c C 0.890 175.105 174.090 0.208 0.000 1.434 119 c CA -0.373 56.007 56.329 0.085 0.000 1.913 119 c CB 1.260 43.765 42.510 -0.008 0.000 2.028 119 c HN 0.943 nan 8.230 nan 0.000 0.516 120 A N 1.398 124.245 122.820 0.044 0.000 2.587 120 A HA 0.236 4.556 4.320 0.000 0.000 0.235 120 A C -0.113 177.733 177.584 0.438 0.000 1.044 120 A CA 0.683 52.895 52.037 0.291 0.000 0.754 120 A CB 0.073 19.160 19.000 0.145 0.000 0.968 120 A HN 0.770 nan 8.150 nan 0.000 0.509 121 Q N 2.389 122.412 119.800 0.372 0.000 2.316 121 Q HA 0.395 4.735 4.340 0.000 0.000 0.264 121 Q C -2.532 173.430 176.000 -0.064 0.000 0.987 121 Q CA -2.105 53.774 55.803 0.127 0.000 0.852 121 Q CB 1.644 30.433 28.738 0.086 0.000 1.287 121 Q HN 0.574 nan 8.270 nan 0.000 0.448 122 P HA -0.015 nan 4.420 nan 0.000 0.264 122 P C -0.441 176.739 177.300 -0.200 0.000 1.193 122 P CA 0.454 63.138 63.100 -0.693 0.000 0.763 122 P CB 0.812 31.976 31.700 -0.892 0.000 0.810 123 S N 2.053 117.721 115.700 -0.054 0.000 2.703 123 S HA 0.310 4.780 4.470 0.000 0.000 0.273 123 S C 1.041 175.664 174.600 0.038 0.000 1.178 123 S CA -0.857 57.341 58.200 -0.003 0.000 0.838 123 S CB 1.075 64.288 63.200 0.021 0.000 1.178 123 S HN 0.477 nan 8.310 nan 0.000 0.494 124 R N -0.176 120.343 120.500 0.031 0.000 2.193 124 R HA -0.008 4.332 4.340 0.000 0.000 0.229 124 R C 1.381 177.701 176.300 0.034 0.000 1.110 124 R CA 1.971 58.091 56.100 0.033 0.000 0.988 124 R CB -1.181 29.131 30.300 0.019 0.000 0.871 124 R HN 0.776 nan 8.270 nan 0.000 0.458 125 T N -2.255 112.328 114.554 0.050 0.000 3.054 125 T HA 0.364 4.714 4.350 0.000 0.000 0.255 125 T C 0.550 175.308 174.700 0.097 0.000 1.035 125 T CA -0.427 61.703 62.100 0.050 0.000 0.941 125 T CB 0.133 69.034 68.868 0.055 0.000 1.026 125 T HN 0.137 nan 8.240 nan 0.000 0.533 126 I N 1.462 122.122 120.570 0.151 0.000 2.468 126 I HA 0.611 4.781 4.170 0.000 0.000 0.284 126 I C -0.990 175.383 176.117 0.426 0.000 1.038 126 I CA -0.782 60.678 61.300 0.267 0.000 1.083 126 I CB 2.080 40.265 38.000 0.307 0.000 1.223 126 I HN -0.003 nan 8.210 nan 0.000 0.443 127 Q N 4.043 124.124 119.800 0.469 0.000 2.418 127 Q HA 0.553 4.893 4.340 0.000 0.000 0.282 127 Q C -0.754 175.493 176.000 0.411 0.000 1.044 127 Q CA -0.686 55.467 55.803 0.583 0.000 0.813 127 Q CB 2.162 31.189 28.738 0.482 0.000 1.428 127 Q HN 0.706 nan 8.270 nan 0.000 0.402 128 T N 0.032 114.708 114.554 0.203 0.000 2.899 128 T HA 0.710 5.060 4.350 0.000 0.000 0.284 128 T C 0.372 175.129 174.700 0.094 0.000 1.004 128 T CA -0.513 61.594 62.100 0.012 0.000 1.043 128 T CB 0.321 69.056 68.868 -0.222 0.000 1.013 128 T HN 0.453 nan 8.240 nan 0.000 0.518 129 I N -0.511 119.975 120.570 -0.140 0.000 3.062 129 I HA 0.518 4.688 4.170 0.000 0.000 0.316 129 I C 0.173 176.125 176.117 -0.274 0.000 1.041 129 I CA -1.052 59.939 61.300 -0.515 0.000 1.069 129 I CB 0.474 38.029 38.000 -0.741 0.000 1.300 129 I HN 0.691 nan 8.210 nan 0.000 0.518 130 c N 2.531 120.963 118.600 -0.280 0.000 2.405 130 c HA 0.660 5.230 4.570 0.000 0.000 0.365 130 c C 0.280 174.288 174.090 -0.135 0.000 1.233 130 c CA -0.787 55.449 56.329 -0.155 0.000 2.230 130 c CB -0.148 42.289 42.510 -0.120 0.000 2.443 130 c HN 0.500 nan 8.230 nan 0.000 0.556 131 L N 2.888 124.065 121.223 -0.077 0.000 2.360 131 L HA 0.430 4.770 4.340 0.000 0.000 0.271 131 L C -1.960 174.899 176.870 -0.018 0.000 1.057 131 L CA -1.434 53.382 54.840 -0.040 0.000 0.803 131 L CB 0.284 42.335 42.059 -0.013 0.000 1.207 131 L HN 0.411 nan 8.230 nan 0.000 0.445 132 P HA 0.017 nan 4.420 nan 0.000 0.270 132 P C -0.710 176.615 177.300 0.041 0.000 1.221 132 P CA -0.323 62.793 63.100 0.028 0.000 0.788 132 P CB 0.420 32.154 31.700 0.057 0.000 0.904 133 S N 0.903 116.634 115.700 0.051 0.000 2.632 133 S HA 0.330 4.800 4.470 0.000 0.000 0.271 133 S C 0.227 174.898 174.600 0.118 0.000 1.260 133 S CA -0.868 57.373 58.200 0.068 0.000 1.010 133 S CB 0.317 63.549 63.200 0.054 0.000 0.965 133 S HN 0.485 nan 8.310 nan 0.000 0.534 134 M N 3.153 122.833 119.600 0.134 0.000 2.364 134 M HA 0.207 4.687 4.480 0.000 0.000 0.342 134 M C -0.866 175.618 176.300 0.307 0.000 1.601 134 M CA 0.703 56.096 55.300 0.155 0.000 1.156 134 M CB -0.795 31.874 32.600 0.115 0.000 1.912 134 M HN 1.037 nan 8.290 nan 0.000 0.460 135 Y N 1.125 121.468 120.300 0.072 0.000 2.726 135 Y HA -0.222 4.328 4.550 0.000 0.000 0.464 135 Y C -0.586 175.374 175.900 0.100 0.000 1.381 135 Y CA 0.534 58.681 58.100 0.078 0.000 2.212 135 Y CB -0.593 37.887 38.460 0.033 0.000 1.197 135 Y HN 0.794 nan 8.280 nan 0.000 0.571 136 N N 1.751 120.592 118.700 0.234 0.000 2.265 136 N HA 0.535 5.275 4.740 0.000 0.000 0.300 136 N C -1.695 173.864 175.510 0.082 0.000 1.148 136 N CA 0.084 53.218 53.050 0.140 0.000 0.772 136 N CB 2.279 40.837 38.487 0.119 0.000 1.434 136 N HN 0.281 nan 8.380 nan 0.000 0.481 137 D N -1.344 119.083 120.400 0.045 0.000 3.862 137 D HA -0.038 4.602 4.640 0.000 0.000 0.224 137 D C -2.756 173.561 176.300 0.029 0.000 1.152 137 D CA -0.126 53.896 54.000 0.036 0.000 0.894 137 D CB -0.754 40.072 40.800 0.045 0.000 0.624 137 D HN 0.466 nan 8.370 nan 0.000 0.287 138 P HA 0.171 nan 4.420 nan 0.000 0.272 138 P C -0.129 177.169 177.300 -0.004 0.000 1.223 138 P CA -0.437 62.656 63.100 -0.013 0.000 0.784 138 P CB 0.637 32.317 31.700 -0.033 0.000 0.923 139 Q N 1.843 121.620 119.800 -0.038 0.000 2.386 139 Q HA 0.131 4.471 4.340 0.000 0.000 0.282 139 Q C -0.379 175.580 176.000 -0.070 0.000 1.050 139 Q CA 0.043 55.804 55.803 -0.070 0.000 0.918 139 Q CB -0.116 28.504 28.738 -0.197 0.000 1.266 139 Q HN 0.375 nan 8.270 nan 0.000 0.423 140 F N 1.474 121.419 119.950 -0.008 0.000 2.626 140 F HA 0.315 4.842 4.527 0.000 0.000 0.354 140 F C 1.450 177.232 175.800 -0.030 0.000 1.168 140 F CA 0.184 58.174 58.000 -0.017 0.000 1.368 140 F CB -0.081 38.916 39.000 -0.005 0.000 1.092 140 F HN 0.693 nan 8.300 nan 0.000 0.612 141 G N 1.104 109.939 108.800 0.058 0.000 2.284 141 G HA2 -0.297 3.663 3.960 0.000 0.000 0.247 141 G HA3 -0.297 3.663 3.960 0.000 0.000 0.247 141 G C 0.393 175.239 174.900 -0.090 0.000 1.012 141 G CA 0.104 45.171 45.100 -0.056 0.000 0.618 141 G HN 1.003 nan 8.290 nan 0.000 0.521 142 T N 2.213 116.709 114.554 -0.097 0.000 2.905 142 T HA 0.392 4.742 4.350 0.000 0.000 0.299 142 T C 0.706 175.360 174.700 -0.076 0.000 1.024 142 T CA 0.979 63.027 62.100 -0.086 0.000 1.151 142 T CB 1.050 69.873 68.868 -0.075 0.000 0.987 142 T HN 0.351 nan 8.240 nan 0.000 0.535 143 S N 2.071 117.728 115.700 -0.072 0.000 2.523 143 S HA 0.384 4.854 4.470 0.000 0.000 0.275 143 S C 0.107 174.667 174.600 -0.066 0.000 1.281 143 S CA -0.726 57.433 58.200 -0.069 0.000 1.050 143 S CB -0.007 63.157 63.200 -0.060 0.000 0.937 143 S HN 0.793 nan 8.310 nan 0.000 0.492 144 c N 2.713 121.267 118.600 -0.076 0.000 2.971 144 c HA 0.626 5.196 4.570 0.000 0.000 0.310 144 c C -0.301 173.754 174.090 -0.058 0.000 1.285 144 c CA -1.078 55.206 56.329 -0.075 0.000 1.593 144 c CB 1.591 44.027 42.510 -0.123 0.000 2.076 144 c HN 0.890 nan 8.230 nan 0.000 0.472 145 E N 1.490 121.675 120.200 -0.025 0.000 2.183 145 E HA 0.726 5.076 4.350 0.000 0.000 0.271 145 E C -1.215 175.394 176.600 0.014 0.000 0.919 145 E CA -0.367 56.032 56.400 -0.002 0.000 0.781 145 E CB 1.521 31.239 29.700 0.029 0.000 1.140 145 E HN 0.731 nan 8.360 nan 0.000 0.402 146 I N -0.591 119.986 120.570 0.011 0.000 2.493 146 I HA 0.632 4.802 4.170 0.000 0.000 0.298 146 I C -0.390 175.743 176.117 0.027 0.000 0.998 146 I CA -0.657 60.679 61.300 0.061 0.000 1.137 146 I CB 2.208 40.272 38.000 0.107 0.000 1.310 146 I HN 0.614 nan 8.210 nan 0.000 0.445 147 T N 1.653 116.236 114.554 0.049 0.000 2.900 147 T HA 0.932 5.282 4.350 0.000 0.000 0.295 147 T C -0.365 174.242 174.700 -0.155 0.000 1.044 147 T CA -0.326 61.694 62.100 -0.133 0.000 0.995 147 T CB 1.743 70.451 68.868 -0.266 0.000 1.072 147 T HN 1.431 nan 8.240 nan 0.000 0.473 148 G N 0.615 109.184 108.800 -0.385 0.000 2.368 148 G HA2 0.453 4.413 3.960 0.000 0.000 0.293 148 G HA3 0.453 4.413 3.960 0.000 0.000 0.293 148 G C -1.004 173.656 174.900 -0.400 0.000 1.467 148 G CA -0.794 44.126 45.100 -0.300 0.000 0.804 148 G HN 0.510 nan 8.290 nan 0.000 0.535 149 F N 1.488 121.342 119.950 -0.160 0.000 2.660 149 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 149 F C 1.821 177.407 175.800 -0.356 0.000 1.103 149 F CA 0.030 57.839 58.000 -0.320 0.000 1.340 149 F CB 0.488 39.059 39.000 -0.716 0.000 1.048 149 F HN 0.607 nan 8.300 nan 0.000 0.551 150 G N 0.133 108.886 108.800 -0.078 0.000 2.651 150 G HA2 0.159 4.119 3.960 0.000 0.000 0.260 150 G HA3 0.159 4.119 3.960 0.000 0.000 0.260 150 G C -0.180 174.781 174.900 0.101 0.000 1.216 150 G CA -0.603 44.442 45.100 -0.092 0.000 0.913 150 G HN 0.024 nan 8.290 nan 0.000 0.535 151 K N -0.424 120.133 120.400 0.263 0.000 2.611 151 K HA -0.054 4.266 4.320 0.000 0.000 0.280 151 K C 1.347 178.019 176.600 0.119 0.000 0.964 151 K CA 0.780 57.213 56.287 0.243 0.000 1.029 151 K CB 0.374 33.003 32.500 0.216 0.000 0.862 151 K HN 0.624 nan 8.250 nan 0.000 0.501 152 E N 0.974 121.229 120.200 0.092 0.000 2.415 152 E HA 0.035 4.385 4.350 0.000 0.000 0.197 152 E C -0.179 176.444 176.600 0.039 0.000 1.007 152 E CA 0.213 56.635 56.400 0.036 0.000 0.890 152 E CB 0.323 30.040 29.700 0.028 0.000 0.891 152 E HN 0.442 nan 8.360 nan 0.000 0.496 153 N N -0.819 117.918 118.700 0.062 0.000 2.396 153 N HA 0.086 4.826 4.740 0.000 0.000 0.275 153 N C 0.062 175.623 175.510 0.085 0.000 1.218 153 N CA -0.074 53.015 53.050 0.065 0.000 0.812 153 N CB 2.093 40.616 38.487 0.060 0.000 1.592 153 N HN -0.146 nan 8.380 nan 0.000 0.480 154 S N -0.720 115.030 115.700 0.084 0.000 2.428 154 S HA -0.131 4.339 4.470 0.000 0.000 0.230 154 S C 1.847 176.506 174.600 0.098 0.000 1.014 154 S CA 1.393 59.650 58.200 0.095 0.000 0.957 154 S CB -0.447 62.806 63.200 0.088 0.000 0.784 154 S HN 0.799 nan 8.310 nan 0.000 0.499 155 T N -0.039 114.571 114.554 0.093 0.000 2.962 155 T HA -0.024 4.326 4.350 0.000 0.000 0.270 155 T C 0.267 175.064 174.700 0.161 0.000 1.088 155 T CA 0.596 62.762 62.100 0.109 0.000 1.127 155 T CB -0.624 68.301 68.868 0.095 0.000 0.883 155 T HN 0.153 nan 8.240 nan 0.000 0.493 156 D N 1.607 122.086 120.400 0.132 0.000 2.414 156 D HA 0.192 4.832 4.640 0.000 0.000 0.242 156 D C 0.792 177.184 176.300 0.152 0.000 1.129 156 D CA -0.313 53.745 54.000 0.096 0.000 0.885 156 D CB 0.568 41.377 40.800 0.015 0.000 1.198 156 D HN 0.433 nan 8.370 nan 0.000 0.437 157 Y N 0.729 121.026 120.300 -0.004 0.000 2.343 157 Y HA 0.240 4.790 4.550 -0.000 0.000 0.294 157 Y C 0.673 176.506 175.900 -0.112 0.000 1.122 157 Y CA -0.169 57.903 58.100 -0.046 0.000 1.173 157 Y CB -0.248 38.192 38.460 -0.033 0.000 1.077 157 Y HN 0.103 nan 8.280 nan 0.000 0.542 158 L N 0.594 121.655 121.223 -0.270 0.000 2.352 158 L HA 0.285 4.625 4.340 0.000 0.000 0.269 158 L C -0.648 176.152 176.870 -0.117 0.000 1.034 158 L CA -1.238 53.471 54.840 -0.219 0.000 0.806 158 L CB 0.728 42.683 42.059 -0.174 0.000 1.244 158 L HN 0.099 nan 8.230 nan 0.000 0.447 159 Y N 1.892 122.200 120.300 0.012 0.000 2.336 159 Y HA 0.237 4.787 4.550 -0.000 0.000 0.331 159 Y C -1.421 174.500 175.900 0.034 0.000 1.211 159 Y CA -2.595 55.526 58.100 0.035 0.000 1.346 159 Y CB -0.562 37.918 38.460 0.034 0.000 1.271 159 Y HN 0.368 nan 8.280 nan 0.000 0.538 160 P HA 0.049 nan 4.420 nan 0.000 0.270 160 P C -0.198 177.228 177.300 0.210 0.000 1.223 160 P CA -0.067 63.175 63.100 0.235 0.000 0.785 160 P CB 1.016 32.920 31.700 0.339 0.000 0.923 161 E N 0.178 120.454 120.200 0.126 0.000 2.106 161 E HA -0.168 4.182 4.350 0.000 0.000 0.192 161 E C 0.774 177.460 176.600 0.143 0.000 0.984 161 E CA 0.917 57.353 56.400 0.060 0.000 0.806 161 E CB 0.003 29.688 29.700 -0.025 0.000 0.750 161 E HN 0.452 nan 8.360 nan 0.000 0.458 162 Q N 0.762 120.667 119.800 0.175 0.000 2.266 162 Q HA 0.297 4.637 4.340 0.000 0.000 0.261 162 Q C -1.045 175.117 176.000 0.270 0.000 0.985 162 Q CA -0.789 55.139 55.803 0.209 0.000 0.873 162 Q CB 1.355 30.071 28.738 -0.038 0.000 1.306 162 Q HN 0.033 nan 8.270 nan 0.000 0.447 163 L N 3.049 124.238 121.223 -0.057 0.000 2.559 163 L HA 0.109 4.449 4.340 0.000 0.000 0.282 163 L C -0.823 175.891 176.870 -0.259 0.000 1.232 163 L CA 1.227 55.694 54.840 -0.622 0.000 0.885 163 L CB 0.149 41.743 42.059 -0.775 0.000 1.131 163 L HN 0.573 nan 8.230 nan 0.000 0.498 164 K N 6.423 126.602 120.400 -0.369 0.000 2.328 164 K HA 0.644 4.964 4.320 0.000 0.000 0.246 164 K C -0.777 175.645 176.600 -0.297 0.000 0.955 164 K CA -0.729 55.380 56.287 -0.297 0.000 0.817 164 K CB 2.250 34.559 32.500 -0.320 0.000 1.208 164 K HN 0.772 nan 8.250 nan 0.000 0.432 165 M N -1.239 118.226 119.600 -0.225 0.000 2.550 165 M HA 0.570 5.050 4.480 0.000 0.000 0.292 165 M C -0.703 175.519 176.300 -0.129 0.000 1.221 165 M CA -0.585 54.617 55.300 -0.165 0.000 0.873 165 M CB 2.490 35.008 32.600 -0.137 0.000 1.727 165 M HN 0.457 nan 8.290 nan 0.000 0.459 166 T N 0.755 115.256 114.554 -0.088 0.000 2.778 166 T HA 0.801 5.151 4.350 0.000 0.000 0.293 166 T C -1.588 173.082 174.700 -0.051 0.000 1.144 166 T CA -0.499 61.559 62.100 -0.071 0.000 1.010 166 T CB 1.993 70.822 68.868 -0.065 0.000 1.325 166 T HN 1.066 nan 8.240 nan 0.000 0.515 167 V N 0.096 119.978 119.914 -0.052 0.000 2.628 167 V HA 0.994 5.114 4.120 0.000 0.000 0.306 167 V C -0.797 175.259 176.094 -0.063 0.000 1.045 167 V CA -0.663 61.605 62.300 -0.053 0.000 0.905 167 V CB 1.310 33.102 31.823 -0.052 0.000 0.997 167 V HN 0.679 nan 8.190 nan 0.000 0.436 168 V N 3.963 123.832 119.914 -0.075 0.000 2.888 168 V HA 0.558 4.678 4.120 0.000 0.000 0.309 168 V C -0.576 175.455 176.094 -0.105 0.000 1.114 168 V CA -0.783 61.464 62.300 -0.089 0.000 0.940 168 V CB 2.540 34.327 31.823 -0.059 0.000 1.021 168 V HN 1.160 nan 8.190 nan 0.000 0.426 169 K N 4.951 125.283 120.400 -0.114 0.000 2.185 169 K HA 0.621 4.941 4.320 0.000 0.000 0.269 169 K C -0.802 175.750 176.600 -0.079 0.000 0.987 169 K CA -0.819 55.409 56.287 -0.098 0.000 0.865 169 K CB 1.604 34.048 32.500 -0.093 0.000 1.090 169 K HN 0.309 nan 8.250 nan 0.000 0.450 170 L N 3.158 124.345 121.223 -0.061 0.000 2.605 170 L HA -0.012 4.328 4.340 0.000 0.000 0.296 170 L C 0.146 177.043 176.870 0.046 0.000 1.255 170 L CA 0.877 55.706 54.840 -0.018 0.000 0.879 170 L CB -0.354 41.702 42.059 -0.005 0.000 1.124 170 L HN 0.672 nan 8.230 nan 0.000 0.507 171 I N 1.630 122.234 120.570 0.058 0.000 2.545 171 I HA 0.234 4.404 4.170 0.000 0.000 0.292 171 I C 0.099 176.258 176.117 0.069 0.000 1.040 171 I CA -0.699 60.637 61.300 0.061 0.000 1.068 171 I CB 2.080 40.097 38.000 0.030 0.000 1.251 171 I HN 0.713 nan 8.210 nan 0.000 0.424 172 S N 4.643 120.351 115.700 0.012 0.000 2.572 172 S HA 0.030 4.500 4.470 0.000 0.000 0.279 172 S C 1.242 175.851 174.600 0.014 0.000 1.341 172 S CA -0.034 58.148 58.200 -0.030 0.000 1.043 172 S CB 0.631 63.631 63.200 -0.332 0.000 0.887 172 S HN 0.733 nan 8.310 nan 0.000 0.516 173 H N 3.733 122.793 119.070 -0.016 0.000 2.387 173 H HA -0.167 4.389 4.556 0.000 0.000 0.299 173 H C 2.213 177.539 175.328 -0.004 0.000 1.099 173 H CA 2.502 58.553 56.048 0.004 0.000 1.315 173 H CB 0.086 29.854 29.762 0.010 0.000 1.380 173 H HN 0.899 nan 8.280 nan 0.000 0.513 174 R N 1.475 122.017 120.500 0.070 0.000 2.075 174 R HA -0.119 4.221 4.340 0.000 0.000 0.232 174 R C 2.200 178.477 176.300 -0.037 0.000 1.126 174 R CA 1.886 57.994 56.100 0.014 0.000 0.963 174 R CB -0.760 29.531 30.300 -0.014 0.000 0.858 174 R HN 0.554 nan 8.270 nan 0.000 0.435 175 E N -0.204 119.953 120.200 -0.071 0.000 2.216 175 E HA -0.126 4.224 4.350 0.000 0.000 0.192 175 E C 1.191 177.776 176.600 -0.026 0.000 0.988 175 E CA 0.942 57.304 56.400 -0.064 0.000 0.834 175 E CB -0.399 29.245 29.700 -0.092 0.000 0.772 175 E HN 0.347 nan 8.360 nan 0.000 0.479 176 c N 1.076 119.661 118.600 -0.024 0.000 2.539 176 c HA 0.138 4.708 4.570 0.000 0.000 0.271 176 c C 1.348 175.462 174.090 0.040 0.000 1.412 176 c CA 0.216 56.559 56.329 0.025 0.000 1.729 176 c CB -1.149 41.359 42.510 -0.005 0.000 1.739 176 c HN 0.428 nan 8.230 nan 0.000 0.570 177 Q N -0.402 119.398 119.800 -0.000 0.000 2.172 177 Q HA 0.124 4.464 4.340 0.000 0.000 0.217 177 Q C 0.352 176.364 176.000 0.020 0.000 0.832 177 Q CA -0.127 55.691 55.803 0.026 0.000 1.010 177 Q CB 0.211 28.953 28.738 0.007 0.000 1.133 177 Q HN 0.621 nan 8.270 nan 0.000 0.489 178 Q N 2.316 122.110 119.800 -0.010 0.000 2.339 178 Q HA -0.051 4.289 4.340 0.000 0.000 0.308 178 Q C -1.678 174.268 176.000 -0.089 0.000 1.097 178 Q CA -0.915 54.827 55.803 -0.103 0.000 1.007 178 Q CB 0.638 29.259 28.738 -0.195 0.000 1.051 178 Q HN 0.064 nan 8.270 nan 0.000 0.381 179 P HA -0.138 nan 4.420 nan 0.000 0.231 179 P C -0.952 176.389 177.300 0.068 0.000 1.154 179 P CA 1.194 64.301 63.100 0.012 0.000 0.762 179 P CB -0.141 31.581 31.700 0.035 0.000 0.790 180 H N -3.577 115.541 119.070 0.079 0.000 2.991 180 H HA 0.318 4.874 4.556 0.000 0.000 0.304 180 H C -0.554 174.901 175.328 0.211 0.000 1.040 180 H CA -0.794 55.284 56.048 0.050 0.000 1.410 180 H CB 0.320 30.112 29.762 0.051 0.000 1.529 180 H HN 0.000 nan 8.280 nan 0.000 0.509 181 Y N 1.082 121.412 120.300 0.049 0.000 2.621 181 Y HA -0.257 4.293 4.550 0.000 0.000 0.464 181 Y C 0.151 176.096 175.900 0.074 0.000 1.471 181 Y CA 0.322 58.414 58.100 -0.013 0.000 2.065 181 Y CB -0.944 37.448 38.460 -0.113 0.000 1.142 181 Y HN 0.501 nan 8.280 nan 0.000 0.520 182 Y N 0.491 120.880 120.300 0.149 0.000 2.432 182 Y HA 0.487 5.037 4.550 0.000 0.000 0.252 182 Y C 1.766 177.723 175.900 0.096 0.000 1.097 182 Y CA 0.661 58.837 58.100 0.127 0.000 1.250 182 Y CB 0.406 38.936 38.460 0.117 0.000 1.245 182 Y HN 0.359 nan 8.280 nan 0.000 0.522 183 G N 1.341 110.259 108.800 0.197 0.000 2.648 183 G HA2 -0.416 3.544 3.960 0.000 0.000 0.357 183 G HA3 -0.416 3.544 3.960 0.000 0.000 0.357 183 G C 1.404 176.360 174.900 0.093 0.000 1.342 183 G CA 1.677 46.843 45.100 0.110 0.000 0.978 183 G HN 0.468 nan 8.290 nan 0.000 0.532 184 S N 0.290 116.034 115.700 0.072 0.000 2.603 184 S HA 0.163 4.633 4.470 0.000 0.000 0.220 184 S C 1.610 176.256 174.600 0.077 0.000 0.967 184 S CA 1.298 59.536 58.200 0.063 0.000 0.920 184 S CB 0.381 63.607 63.200 0.043 0.000 0.773 184 S HN 0.593 nan 8.310 nan 0.000 0.529 185 E N 1.632 121.880 120.200 0.080 0.000 2.153 185 E HA -0.017 4.333 4.350 0.000 0.000 0.194 185 E C 0.458 177.172 176.600 0.190 0.000 0.988 185 E CA 0.582 57.023 56.400 0.069 0.000 0.811 185 E CB -0.294 29.391 29.700 -0.026 0.000 0.746 185 E HN 0.438 nan 8.360 nan 0.000 0.466 186 V N 2.545 122.570 119.914 0.183 0.000 2.614 186 V HA 0.099 4.219 4.120 0.000 0.000 0.291 186 V C 0.750 176.943 176.094 0.165 0.000 1.049 186 V CA -0.092 62.309 62.300 0.169 0.000 1.038 186 V CB 1.037 32.842 31.823 -0.030 0.000 0.980 186 V HN 0.191 nan 8.190 nan 0.000 0.481 187 T N -0.192 114.518 114.554 0.259 0.000 2.804 187 T HA 0.309 4.659 4.350 0.000 0.000 0.272 187 T C 1.200 176.162 174.700 0.436 0.000 0.986 187 T CA 0.182 62.453 62.100 0.284 0.000 0.999 187 T CB 1.350 70.356 68.868 0.229 0.000 1.307 187 T HN 0.761 nan 8.240 nan 0.000 0.586 188 T N -1.788 112.918 114.554 0.253 0.000 3.118 188 T HA 0.086 4.436 4.350 0.000 0.000 0.260 188 T C 1.148 175.909 174.700 0.101 0.000 1.139 188 T CA 0.307 62.462 62.100 0.092 0.000 1.085 188 T CB -0.325 68.547 68.868 0.007 0.000 0.934 188 T HN 0.472 nan 8.240 nan 0.000 0.518 189 K N 0.212 120.716 120.400 0.174 0.000 2.374 189 K HA 0.379 4.699 4.320 0.000 0.000 0.196 189 K C 0.476 177.230 176.600 0.256 0.000 1.023 189 K CA 0.115 56.508 56.287 0.176 0.000 1.103 189 K CB 0.271 32.901 32.500 0.216 0.000 0.848 189 K HN 0.512 nan 8.250 nan 0.000 0.528 190 M N 0.240 119.979 119.600 0.232 0.000 2.821 190 M HA 0.518 4.998 4.480 0.000 0.000 0.304 190 M C -0.890 175.506 176.300 0.161 0.000 1.233 190 M CA -1.003 54.421 55.300 0.206 0.000 0.851 190 M CB 2.090 34.819 32.600 0.216 0.000 1.723 190 M HN -0.168 nan 8.290 nan 0.000 0.493 191 L N 0.121 121.413 121.223 0.116 0.000 2.549 191 L HA 0.543 4.883 4.340 0.000 0.000 0.259 191 L C -1.862 175.070 176.870 0.104 0.000 0.934 191 L CA -0.456 54.450 54.840 0.109 0.000 0.865 191 L CB 1.781 43.893 42.059 0.089 0.000 1.352 191 L HN 0.850 nan 8.230 nan 0.000 0.410 192 c N 3.361 122.004 118.600 0.073 0.000 2.391 192 c HA 1.008 5.578 4.570 0.000 0.000 0.339 192 c C 0.255 174.403 174.090 0.096 0.000 1.205 192 c CA -0.409 55.975 56.329 0.093 0.000 1.937 192 c CB 0.840 43.387 42.510 0.062 0.000 2.341 192 c HN 0.892 nan 8.230 nan 0.000 0.516 193 A N 1.326 124.239 122.820 0.154 0.000 2.547 193 A HA 0.996 5.316 4.320 0.000 0.000 0.297 193 A C -0.842 176.793 177.584 0.084 0.000 1.056 193 A CA 0.085 52.151 52.037 0.050 0.000 0.688 193 A CB 1.324 20.246 19.000 -0.131 0.000 1.282 193 A HN 1.884 nan 8.150 nan 0.000 0.400 194 A N 0.879 123.679 122.820 -0.034 0.000 2.564 194 A HA 0.723 5.043 4.320 0.000 0.000 0.291 194 A C -1.552 175.878 177.584 -0.256 0.000 1.102 194 A CA -0.209 51.767 52.037 -0.101 0.000 0.660 194 A CB 0.927 19.863 19.000 -0.107 0.000 1.283 194 A HN 1.057 nan 8.150 nan 0.000 0.430 195 D N 0.087 120.272 120.400 -0.358 0.000 2.256 195 D HA 0.554 5.194 4.640 0.000 0.000 0.250 195 D C -1.661 174.177 176.300 -0.770 0.000 1.093 195 D CA -1.542 52.219 54.000 -0.398 0.000 0.882 195 D CB 1.434 42.091 40.800 -0.239 0.000 1.185 195 D HN 0.068 nan 8.370 nan 0.000 0.437 196 P HA -0.144 nan 4.420 nan 0.000 0.216 196 P C 0.083 177.078 177.300 -0.508 0.000 1.154 196 P CA 1.178 63.926 63.100 -0.586 0.000 0.865 196 P CB 0.223 31.753 31.700 -0.283 0.000 0.789 197 Q N -2.660 116.982 119.800 -0.263 0.000 2.563 197 Q HA 0.125 4.465 4.340 0.000 0.000 0.367 197 Q C -1.168 174.893 176.000 0.101 0.000 0.845 197 Q CA -0.077 55.720 55.803 -0.011 0.000 1.077 197 Q CB 0.091 28.816 28.738 -0.021 0.000 1.409 197 Q HN 0.336 nan 8.270 nan 0.000 0.396 198 W N 1.760 123.041 121.300 -0.031 0.000 1.602 198 W HA 0.317 4.977 4.660 -0.000 0.000 0.294 198 W C -0.022 176.481 176.519 -0.028 0.000 0.838 198 W CA -0.427 56.895 57.345 -0.038 0.000 2.320 198 W CB 0.592 30.020 29.460 -0.053 0.000 2.318 198 W HN 0.036 nan 8.180 nan 0.000 0.467 199 K N 0.344 120.808 120.400 0.107 0.000 2.354 199 K HA 0.111 4.431 4.320 0.000 0.000 0.194 199 K C 0.663 177.293 176.600 0.050 0.000 1.038 199 K CA 0.432 56.768 56.287 0.082 0.000 1.052 199 K CB 1.217 33.742 32.500 0.040 0.000 0.861 199 K HN 0.046 nan 8.250 nan 0.000 0.535 200 T N 0.072 114.643 114.554 0.030 0.000 2.906 200 T HA 0.496 4.846 4.350 0.000 0.000 0.295 200 T C -1.931 172.791 174.700 0.038 0.000 1.061 200 T CA -0.510 61.598 62.100 0.014 0.000 1.000 200 T CB 1.793 70.646 68.868 -0.026 0.000 1.103 200 T HN -0.008 nan 8.240 nan 0.000 0.486 201 D N 0.394 120.822 120.400 0.047 0.000 2.755 201 D HA 0.339 4.979 4.640 0.000 0.000 0.277 201 D C -0.508 175.832 176.300 0.066 0.000 1.261 201 D CA -0.175 53.872 54.000 0.078 0.000 0.759 201 D CB 1.617 42.486 40.800 0.116 0.000 1.279 201 D HN 0.676 nan 8.370 nan 0.000 0.420 202 S N -0.261 115.490 115.700 0.084 0.000 2.608 202 S HA 0.650 5.120 4.470 0.000 0.000 0.261 202 S C 0.219 174.846 174.600 0.045 0.000 1.314 202 S CA -0.340 57.895 58.200 0.058 0.000 0.992 202 S CB 1.159 64.385 63.200 0.045 0.000 0.935 202 S HN 0.677 nan 8.310 nan 0.000 0.564 203 c N -0.115 118.514 118.600 0.049 0.000 3.336 203 c HA 0.443 5.013 4.570 0.000 0.000 0.339 203 c C -0.815 173.332 174.090 0.094 0.000 1.468 203 c CA -0.533 55.840 56.329 0.075 0.000 1.287 203 c CB 1.416 43.980 42.510 0.092 0.000 1.682 203 c HN 0.996 nan 8.230 nan 0.000 0.451 204 Q N 0.475 120.358 119.800 0.138 0.000 2.368 204 Q HA 0.292 4.632 4.340 0.000 0.000 0.331 204 Q C 1.092 177.222 176.000 0.217 0.000 1.086 204 Q CA 2.111 58.032 55.803 0.196 0.000 1.031 204 Q CB 0.282 29.166 28.738 0.243 0.000 1.125 204 Q HN 1.700 nan 8.270 nan 0.000 0.389 205 G N 4.338 113.231 108.800 0.155 0.000 2.254 205 G HA2 -0.213 3.747 3.960 0.000 0.000 0.225 205 G HA3 -0.213 3.747 3.960 0.000 0.000 0.225 205 G C 0.457 175.374 174.900 0.028 0.000 1.003 205 G CA 0.272 45.336 45.100 -0.060 0.000 0.622 205 G HN 0.655 nan 8.290 nan 0.000 0.507 206 D N 1.092 121.534 120.400 0.069 0.000 2.354 206 D HA 0.215 4.855 4.640 0.000 0.000 0.209 206 D C 1.339 177.705 176.300 0.109 0.000 1.015 206 D CA 0.692 54.758 54.000 0.110 0.000 0.867 206 D CB 0.193 41.040 40.800 0.078 0.000 0.933 206 D HN 0.381 nan 8.370 nan 0.000 0.520 207 S N -0.434 115.303 115.700 0.061 0.000 2.558 207 S HA 0.295 4.765 4.470 0.000 0.000 0.287 207 S C 1.617 176.237 174.600 0.034 0.000 1.321 207 S CA 0.736 58.957 58.200 0.034 0.000 1.048 207 S CB 1.011 64.242 63.200 0.052 0.000 0.844 207 S HN 0.457 nan 8.310 nan 0.000 0.512 208 G N 1.718 110.541 108.800 0.038 0.000 2.267 208 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 208 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 208 G C 0.435 175.381 174.900 0.076 0.000 0.998 208 G CA 0.025 45.150 45.100 0.041 0.000 0.620 208 G HN 1.154 nan 8.290 nan 0.000 0.529 209 G N 1.038 109.923 108.800 0.142 0.000 2.572 209 G HA2 0.595 4.555 3.960 0.000 0.000 0.261 209 G HA3 0.595 4.555 3.960 0.000 0.000 0.261 209 G C -1.878 173.182 174.900 0.267 0.000 1.197 209 G CA -0.308 44.945 45.100 0.255 0.000 0.870 209 G HN 0.335 nan 8.290 nan 0.000 0.548 210 P HA 0.147 nan 4.420 nan 0.000 0.276 210 P C -0.616 176.809 177.300 0.208 0.000 1.230 210 P CA -0.242 63.020 63.100 0.269 0.000 0.776 210 P CB 1.530 33.474 31.700 0.406 0.000 0.888 211 L N 4.519 125.801 121.223 0.099 0.000 2.294 211 L HA 0.393 4.733 4.340 0.000 0.000 0.283 211 L C -1.029 175.809 176.870 -0.053 0.000 1.015 211 L CA -0.849 53.957 54.840 -0.056 0.000 0.831 211 L CB 1.471 43.343 42.059 -0.312 0.000 1.217 211 L HN 0.098 nan 8.230 nan 0.000 0.420 212 V N 4.346 124.247 119.914 -0.022 0.000 2.495 212 V HA 0.534 4.654 4.120 0.000 0.000 0.298 212 V C -0.300 175.768 176.094 -0.043 0.000 1.031 212 V CA -0.422 61.860 62.300 -0.030 0.000 0.871 212 V CB 1.871 33.728 31.823 0.057 0.000 0.988 212 V HN 0.889 nan 8.190 nan 0.000 0.432 213 c N 2.116 120.677 118.600 -0.065 0.000 2.994 213 c HA 0.628 5.198 4.570 0.000 0.000 0.304 213 c C 0.462 174.521 174.090 -0.052 0.000 1.273 213 c CA -0.938 55.358 56.329 -0.056 0.000 1.537 213 c CB 1.841 44.311 42.510 -0.066 0.000 2.001 213 c HN 0.782 nan 8.230 nan 0.000 0.471 214 S N 1.520 117.196 115.700 -0.039 0.000 2.531 214 S HA 0.568 5.038 4.470 0.000 0.000 0.279 214 S C -0.701 173.876 174.600 -0.038 0.000 1.305 214 S CA -0.092 58.087 58.200 -0.035 0.000 1.058 214 S CB -0.057 63.127 63.200 -0.025 0.000 0.899 214 S HN 0.647 nan 8.310 nan 0.000 0.493 215 L N 5.481 126.682 121.223 -0.037 0.000 2.596 215 L HA 0.322 4.662 4.340 0.000 0.000 0.265 215 L C -0.475 176.381 176.870 -0.025 0.000 0.962 215 L CA -0.028 54.794 54.840 -0.030 0.000 0.891 215 L CB 1.109 43.151 42.059 -0.029 0.000 1.248 215 L HN 0.989 nan 8.230 nan 0.000 0.410 216 Q N 3.450 123.238 119.800 -0.020 0.000 2.452 216 Q HA -0.235 4.105 4.340 0.000 0.000 0.318 216 Q C 1.031 177.021 176.000 -0.016 0.000 1.386 216 Q CA 1.021 56.814 55.803 -0.018 0.000 0.872 216 Q CB -1.125 27.604 28.738 -0.015 0.000 1.151 216 Q HN 1.218 nan 8.270 nan 0.000 0.417 217 G N -0.367 108.423 108.800 -0.016 0.000 2.179 217 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 217 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 217 G C -0.013 174.880 174.900 -0.012 0.000 0.977 217 G CA 0.458 45.551 45.100 -0.012 0.000 0.641 217 G HN 0.378 nan 8.290 nan 0.000 0.533 218 R N -1.233 119.254 120.500 -0.021 0.000 2.673 218 R HA 0.639 4.979 4.340 0.000 0.000 0.281 218 R C -0.552 175.716 176.300 -0.054 0.000 0.991 218 R CA -1.158 54.923 56.100 -0.031 0.000 0.896 218 R CB 1.296 31.576 30.300 -0.034 0.000 1.201 218 R HN 0.123 nan 8.270 nan 0.000 0.457 219 M N 2.117 121.674 119.600 -0.072 0.000 2.188 219 M HA 0.167 4.647 4.480 0.000 0.000 0.354 219 M C -0.711 175.455 176.300 -0.224 0.000 1.342 219 M CA 0.577 55.804 55.300 -0.122 0.000 1.117 219 M CB 1.021 33.557 32.600 -0.107 0.000 1.670 219 M HN 0.689 nan 8.290 nan 0.000 0.466 220 T N 2.810 117.243 114.554 -0.203 0.000 2.971 220 T HA 0.381 4.731 4.350 0.000 0.000 0.304 220 T C -0.469 174.127 174.700 -0.173 0.000 1.038 220 T CA -0.904 61.088 62.100 -0.181 0.000 1.007 220 T CB 0.901 69.710 68.868 -0.099 0.000 1.055 220 T HN 0.620 nan 8.240 nan 0.000 0.451 221 L N 3.487 124.605 121.223 -0.176 0.000 2.415 221 L HA 0.180 4.520 4.340 0.000 0.000 0.269 221 L C 0.929 177.767 176.870 -0.052 0.000 1.244 221 L CA 0.150 54.919 54.840 -0.118 0.000 1.113 221 L CB -0.139 41.852 42.059 -0.112 0.000 1.352 221 L HN 0.951 nan 8.230 nan 0.000 0.433 222 T N 1.541 116.063 114.554 -0.053 0.000 2.978 222 T HA 0.094 4.444 4.350 0.000 0.000 0.262 222 T C 0.760 175.454 174.700 -0.009 0.000 1.063 222 T CA 0.776 62.856 62.100 -0.032 0.000 1.140 222 T CB 0.313 69.147 68.868 -0.058 0.000 0.886 222 T HN 0.684 nan 8.240 nan 0.000 0.470 223 G N -0.052 108.739 108.800 -0.016 0.000 2.694 223 G HA2 0.692 4.652 3.960 0.000 0.000 0.290 223 G HA3 0.692 4.652 3.960 0.000 0.000 0.290 223 G C -1.725 173.256 174.900 0.136 0.000 1.386 223 G CA -0.796 44.339 45.100 0.058 0.000 0.872 223 G HN 0.252 nan 8.290 nan 0.000 0.475 224 I N 0.433 121.129 120.570 0.210 0.000 2.545 224 I HA 0.297 4.467 4.170 0.000 0.000 0.292 224 I C 0.095 176.331 176.117 0.199 0.000 1.040 224 I CA -1.083 60.335 61.300 0.195 0.000 1.068 224 I CB 2.392 40.437 38.000 0.074 0.000 1.251 224 I HN 0.177 nan 8.210 nan 0.000 0.424 225 V N 4.532 124.538 119.914 0.153 0.000 2.673 225 V HA 0.043 4.163 4.120 0.000 0.000 0.303 225 V C 0.661 176.658 176.094 -0.161 0.000 1.046 225 V CA 0.736 62.951 62.300 -0.142 0.000 1.126 225 V CB 0.933 32.737 31.823 -0.032 0.000 0.934 225 V HN 0.980 nan 8.190 nan 0.000 0.487 226 S N 3.201 118.711 115.700 -0.317 0.000 3.952 226 S HA 0.388 4.858 4.470 0.000 0.000 0.211 226 S C -0.369 174.077 174.600 -0.257 0.000 1.098 226 S CA 0.064 58.153 58.200 -0.186 0.000 0.954 226 S CB 0.593 63.758 63.200 -0.059 0.000 1.222 226 S HN 0.901 nan 8.310 nan 0.000 0.585 227 W N 0.278 121.294 121.300 -0.473 0.000 2.874 227 W HA 0.653 5.313 4.660 0.000 0.000 0.403 227 W C -0.600 175.768 176.519 -0.252 0.000 1.144 227 W CA -0.466 56.613 57.345 -0.444 0.000 1.175 227 W CB 0.370 29.476 29.460 -0.590 0.000 1.483 227 W HN 0.696 nan 8.180 nan 0.000 0.591 228 G N 0.970 109.907 108.800 0.227 0.000 2.377 228 G HA2 0.414 4.374 3.960 0.000 0.000 0.297 228 G HA3 0.414 4.374 3.960 0.000 0.000 0.297 228 G C -2.383 172.729 174.900 0.353 0.000 1.547 228 G CA -1.326 43.909 45.100 0.225 0.000 0.833 228 G HN 0.716 nan 8.290 nan 0.000 0.583 229 R N 0.611 121.374 120.500 0.438 0.000 2.265 229 R HA 0.628 4.968 4.340 0.000 0.000 0.319 229 R C 0.963 177.385 176.300 0.203 0.000 1.006 229 R CA 1.351 57.636 56.100 0.309 0.000 0.880 229 R CB 0.684 31.202 30.300 0.363 0.000 1.077 229 R HN 2.402 nan 8.270 nan 0.000 0.454 230 G N 2.100 110.985 108.800 0.141 0.000 2.698 230 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 230 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 230 G C -1.057 173.904 174.900 0.102 0.000 1.352 230 G CA -0.258 44.902 45.100 0.100 0.000 0.879 230 G HN 0.813 nan 8.290 nan 0.000 0.567 231 c N -0.100 118.550 118.600 0.084 0.000 2.446 231 c HA 0.830 5.400 4.570 0.000 0.000 0.329 231 c C 0.988 175.131 174.090 0.087 0.000 1.166 231 c CA 0.728 57.109 56.329 0.088 0.000 1.341 231 c CB 0.350 42.910 42.510 0.083 0.000 1.970 231 c HN 2.676 nan 8.230 nan 0.000 0.452 232 A N 2.928 125.820 122.820 0.121 0.000 2.687 232 A HA -0.171 4.149 4.320 0.000 0.000 0.299 232 A C -0.371 177.273 177.584 0.100 0.000 1.497 232 A CA 0.485 52.628 52.037 0.176 0.000 0.751 232 A CB -1.810 17.278 19.000 0.146 0.000 1.048 232 A HN 0.780 nan 8.150 nan 0.000 0.464 233 L N -0.078 121.134 121.223 -0.019 0.000 2.357 233 L HA 0.500 4.840 4.340 0.000 0.000 0.273 233 L C 0.854 177.320 176.870 -0.675 0.000 1.080 233 L CA 0.145 54.865 54.840 -0.198 0.000 0.803 233 L CB 1.176 43.158 42.059 -0.129 0.000 1.174 233 L HN 0.473 nan 8.230 nan 0.000 0.443 234 K N 1.544 121.490 120.400 -0.758 0.000 2.485 234 K HA -0.039 4.281 4.320 0.000 0.000 0.277 234 K C 0.164 175.823 176.600 -1.568 0.000 0.990 234 K CA 0.308 55.760 56.287 -1.392 0.000 0.994 234 K CB 0.103 32.201 32.500 -0.669 0.000 0.906 234 K HN 0.647 nan 8.250 nan 0.000 0.488 235 D N 1.296 120.172 120.400 -2.541 0.000 3.059 235 D HA -0.173 4.467 4.640 0.000 0.000 0.222 235 D C -0.951 174.884 176.300 -0.775 0.000 1.185 235 D CA 1.347 54.456 54.000 -1.485 0.000 0.904 235 D CB -0.157 39.613 40.800 -1.717 0.000 1.122 235 D HN 0.448 nan 8.370 nan 0.000 0.410 236 K N 0.371 120.349 120.400 -0.704 0.000 2.540 236 K HA 0.287 4.607 4.320 0.000 0.000 0.218 236 K C -2.448 174.073 176.600 -0.132 0.000 1.017 236 K CA -1.471 54.504 56.287 -0.519 0.000 1.029 236 K CB 1.628 33.951 32.500 -0.294 0.000 1.348 236 K HN 0.146 nan 8.250 nan 0.000 0.508 237 P HA 0.044 nan 4.420 nan 0.000 0.273 237 P C 0.401 177.838 177.300 0.228 0.000 1.250 237 P CA -0.195 63.047 63.100 0.237 0.000 0.793 237 P CB 0.787 32.617 31.700 0.216 0.000 1.011 238 G N -0.810 108.078 108.800 0.147 0.000 2.476 238 G HA2 0.516 4.476 3.960 0.000 0.000 0.286 238 G HA3 0.516 4.476 3.960 0.000 0.000 0.286 238 G C -1.039 173.737 174.900 -0.207 0.000 1.177 238 G CA -0.441 44.630 45.100 -0.049 0.000 0.870 238 G HN 0.357 nan 8.290 nan 0.000 0.528 239 V N 0.647 120.136 119.914 -0.708 0.000 2.789 239 V HA 0.544 4.664 4.120 0.000 0.000 0.311 239 V C -1.351 174.247 176.094 -0.825 0.000 1.073 239 V CA -0.678 61.164 62.300 -0.763 0.000 0.921 239 V CB 1.723 32.618 31.823 -1.546 0.000 1.009 239 V HN 0.682 nan 8.190 nan 0.000 0.426 240 Y N 0.226 120.384 120.300 -0.236 0.000 2.477 240 Y HA 0.467 5.017 4.550 0.000 0.000 0.347 240 Y C 0.673 176.560 175.900 -0.021 0.000 0.981 240 Y CA -0.897 57.143 58.100 -0.100 0.000 1.033 240 Y CB 1.990 40.415 38.460 -0.058 0.000 1.245 240 Y HN 0.563 nan 8.280 nan 0.000 0.455 241 T N 2.593 117.227 114.554 0.133 0.000 2.829 241 T HA 0.045 4.395 4.350 0.000 0.000 0.293 241 T C 0.287 175.091 174.700 0.172 0.000 0.970 241 T CA -0.252 61.929 62.100 0.135 0.000 1.168 241 T CB -0.160 68.689 68.868 -0.032 0.000 0.911 241 T HN 0.455 nan 8.240 nan 0.000 0.535 242 R N 3.919 124.562 120.500 0.239 0.000 2.357 242 R HA 0.170 4.510 4.340 0.000 0.000 0.330 242 R C 0.720 177.205 176.300 0.309 0.000 1.102 242 R CA -0.019 56.183 56.100 0.170 0.000 0.974 242 R CB -0.505 29.799 30.300 0.007 0.000 1.002 242 R HN 0.506 nan 8.270 nan 0.000 0.463 243 V N 2.916 122.959 119.914 0.215 0.000 2.626 243 V HA -0.195 3.925 4.120 0.000 0.000 0.252 243 V C 1.881 178.149 176.094 0.289 0.000 1.067 243 V CA 2.020 64.474 62.300 0.256 0.000 1.081 243 V CB -0.290 31.600 31.823 0.111 0.000 0.686 243 V HN 0.928 nan 8.190 nan 0.000 0.468 244 S N -0.854 114.966 115.700 0.200 0.000 2.603 244 S HA -0.116 4.354 4.470 0.000 0.000 0.229 244 S C 1.331 176.112 174.600 0.300 0.000 0.972 244 S CA 0.680 59.000 58.200 0.200 0.000 0.935 244 S CB -0.469 62.824 63.200 0.155 0.000 0.769 244 S HN 0.688 nan 8.310 nan 0.000 0.536 245 H N -0.307 118.769 119.070 0.010 0.000 2.505 245 H HA 0.451 5.007 4.556 0.000 0.000 0.289 245 H C -0.486 174.555 175.328 -0.479 0.000 1.052 245 H CA -1.106 54.802 56.048 -0.234 0.000 1.156 245 H CB -0.248 29.315 29.762 -0.331 0.000 1.507 245 H HN 0.532 nan 8.280 nan 0.000 0.548 246 F N -1.147 118.874 119.950 0.119 0.000 2.880 246 F HA 0.163 4.690 4.527 0.000 0.000 0.328 246 F C 1.434 177.326 175.800 0.154 0.000 1.146 246 F CA -0.060 58.007 58.000 0.111 0.000 1.135 246 F CB 0.525 39.554 39.000 0.048 0.000 1.151 246 F HN 0.046 nan 8.300 nan 0.000 0.523 247 L N 1.206 122.558 121.223 0.215 0.000 2.012 247 L HA -0.146 4.194 4.340 0.000 0.000 0.210 247 L C -0.358 176.572 176.870 0.101 0.000 1.073 247 L CA 1.990 56.914 54.840 0.140 0.000 0.748 247 L CB -1.463 40.646 42.059 0.084 0.000 0.891 247 L HN 0.088 nan 8.230 nan 0.000 0.431 248 P HA -0.211 nan 4.420 nan 0.000 0.215 248 P C 1.272 178.616 177.300 0.073 0.000 1.157 248 P CA 1.194 64.319 63.100 0.041 0.000 0.863 248 P CB -0.201 31.511 31.700 0.021 0.000 0.787 249 W N 0.744 122.047 121.300 0.004 0.000 2.304 249 W HA -0.233 4.427 4.660 -0.000 0.000 0.315 249 W C 2.064 178.623 176.519 0.068 0.000 1.233 249 W CA 1.687 59.063 57.345 0.053 0.000 1.261 249 W CB -0.917 28.605 29.460 0.104 0.000 1.150 249 W HN -0.203 nan 8.180 nan 0.000 0.494 250 I N 0.217 120.953 120.570 0.276 0.000 2.179 250 I HA -0.345 3.825 4.170 0.000 0.000 0.242 250 I C 2.724 178.721 176.117 -0.200 0.000 1.088 250 I CA 1.374 62.689 61.300 0.025 0.000 1.357 250 I CB -0.698 37.373 38.000 0.119 0.000 1.051 250 I HN -0.066 nan 8.210 nan 0.000 0.409 251 R N 0.832 121.251 120.500 -0.134 0.000 2.081 251 R HA -0.120 4.220 4.340 0.000 0.000 0.235 251 R C 2.580 178.729 176.300 -0.252 0.000 1.131 251 R CA 1.861 57.853 56.100 -0.182 0.000 0.960 251 R CB -0.870 29.367 30.300 -0.105 0.000 0.856 251 R HN 0.502 nan 8.270 nan 0.000 0.436 252 S N 0.286 115.812 115.700 -0.290 0.000 2.382 252 S HA -0.134 4.336 4.470 0.000 0.000 0.228 252 S C 1.686 175.992 174.600 -0.490 0.000 1.027 252 S CA 0.958 58.929 58.200 -0.381 0.000 0.991 252 S CB -0.472 62.472 63.200 -0.426 0.000 0.823 252 S HN 0.374 nan 8.310 nan 0.000 0.469 253 H N 1.345 120.139 119.070 -0.460 0.000 2.551 253 H HA 0.185 4.741 4.556 0.000 0.000 0.266 253 H C 1.612 176.570 175.328 -0.616 0.000 0.977 253 H CA 1.342 57.073 56.048 -0.528 0.000 1.163 253 H CB -0.237 29.066 29.762 -0.765 0.000 1.381 253 H HN 0.548 nan 8.280 nan 0.000 0.581 254 T N 0.005 114.217 114.554 -0.570 0.000 3.014 254 T HA -0.014 4.336 4.350 0.000 0.000 0.263 254 T C 1.962 176.390 174.700 -0.454 0.000 1.078 254 T CA 0.459 62.042 62.100 -0.862 0.000 1.135 254 T CB 0.594 69.029 68.868 -0.721 0.000 0.895 254 T HN 0.144 nan 8.240 nan 0.000 0.480 255 K N 0.974 121.223 120.400 -0.251 0.000 2.056 255 K HA 0.215 4.535 4.320 0.000 0.000 0.205 255 K C 1.725 178.309 176.600 -0.027 0.000 1.035 255 K CA 1.055 57.278 56.287 -0.107 0.000 0.955 255 K CB 0.097 32.535 32.500 -0.104 0.000 0.769 255 K HN 0.400 nan 8.250 nan 0.000 0.447 256 E N -1.586 118.587 120.200 -0.045 0.000 1.741 256 E HA -0.048 4.302 4.350 0.000 0.000 0.200 256 E C 0.674 177.261 176.600 -0.021 0.000 0.960 256 E CA 0.098 56.498 56.400 -0.001 0.000 1.186 256 E CB 0.270 29.974 29.700 0.005 0.000 3.975 256 E HN 0.059 nan 8.360 nan 0.000 0.827 257 E N 0.561 120.717 120.200 -0.073 0.000 3.286 257 E HA 0.416 4.766 4.350 0.000 0.000 0.370 257 E C 0.266 176.764 176.600 -0.170 0.000 0.516 257 E CA 1.333 57.677 56.400 -0.094 0.000 1.885 257 E CB 0.299 29.936 29.700 -0.105 0.000 2.150 257 E HN 0.254 nan 8.360 nan 0.000 0.509 258 N N 0.000 118.488 118.700 -0.353 0.000 1.763 258 N HA 0.000 4.740 4.740 0.000 0.000 0.220 258 N CA 0.000 nan 53.050 nan 0.000 0.885 258 N CB 0.000 nan 38.487 nan 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667