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 3d5o_1_B DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.320 175.328 -0.014 0.000 0.993 1 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 1 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 2 T N 2.301 116.939 114.554 0.140 0.000 2.875 2 T HA 0.092 4.439 4.350 -0.004 0.000 0.284 2 T C -0.187 174.469 174.700 -0.073 0.000 0.995 2 T CA -0.452 61.681 62.100 0.055 0.000 1.060 2 T CB 1.565 70.509 68.868 0.127 0.000 0.967 2 T HN 0.573 nan 8.240 nan 0.000 0.476 3 D N 2.116 122.452 120.400 -0.107 0.000 2.249 3 D HA 0.210 4.848 4.640 -0.004 0.000 0.246 3 D C 0.133 176.287 176.300 -0.243 0.000 1.114 3 D CA -0.413 53.487 54.000 -0.168 0.000 0.854 3 D CB 0.908 41.650 40.800 -0.097 0.000 1.132 3 D HN 0.407 nan 8.370 nan 0.000 0.461 4 L N 2.398 123.352 121.223 -0.448 0.000 2.910 4 L HA 0.159 4.497 4.340 -0.004 0.000 0.252 4 L C 0.618 177.403 176.870 -0.140 0.000 1.195 4 L CA -0.354 54.152 54.840 -0.557 0.000 1.003 4 L CB 0.267 41.494 42.059 -1.387 0.000 1.328 4 L HN 0.172 nan 8.230 nan 0.000 0.540 5 S N 0.632 116.339 115.700 0.012 0.000 2.558 5 S HA 0.213 4.680 4.470 -0.004 0.000 0.293 5 S C 1.387 176.042 174.600 0.090 0.000 1.292 5 S CA 0.789 59.085 58.200 0.161 0.000 1.063 5 S CB 0.830 64.090 63.200 0.099 0.000 0.831 5 S HN 0.683 nan 8.310 nan 0.000 0.499 6 G N 2.146 110.997 108.800 0.085 0.000 2.189 6 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.267 6 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.267 6 G C -0.049 174.846 174.900 -0.008 0.000 0.975 6 G CA 0.681 45.782 45.100 0.001 0.000 0.644 6 G HN 0.612 nan 8.290 nan 0.000 0.537 7 K N -0.767 119.674 120.400 0.069 0.000 2.352 7 K HA 0.815 5.133 4.320 -0.004 0.000 0.240 7 K C -0.066 176.612 176.600 0.131 0.000 1.017 7 K CA -0.391 55.915 56.287 0.032 0.000 0.851 7 K CB 2.998 35.463 32.500 -0.058 0.000 1.261 7 K HN 0.712 nan 8.250 nan 0.000 0.451 8 V N -2.058 117.884 119.914 0.047 0.000 3.188 8 V HA 0.587 4.704 4.120 -0.004 0.000 0.305 8 V C -1.393 174.707 176.094 0.009 0.000 1.232 8 V CA -1.127 61.241 62.300 0.113 0.000 1.043 8 V CB 1.290 33.227 31.823 0.190 0.000 1.068 8 V HN 0.494 nan 8.190 nan 0.000 0.439 9 F N 1.743 121.844 119.950 0.252 0.000 2.411 9 F HA 0.712 5.237 4.527 -0.004 0.000 0.350 9 F C 0.322 176.142 175.800 0.034 0.000 1.114 9 F CA -0.678 57.335 58.000 0.022 0.000 1.135 9 F CB 1.766 40.743 39.000 -0.038 0.000 1.120 9 F HN 0.571 nan 8.300 nan 0.000 0.495 10 V N 5.826 125.787 119.914 0.078 0.000 2.384 10 V HA 0.499 4.616 4.120 -0.004 0.000 0.287 10 V C -1.186 174.803 176.094 -0.175 0.000 1.020 10 V CA -0.635 61.701 62.300 0.060 0.000 0.850 10 V CB 0.618 32.475 31.823 0.057 0.000 0.987 10 V HN 0.521 nan 8.190 nan 0.000 0.436 11 F N 8.565 128.518 119.950 0.006 0.000 2.334 11 F HA 0.493 5.018 4.527 -0.004 0.000 0.365 11 F C -1.439 174.242 175.800 -0.199 0.000 1.124 11 F CA -2.043 55.903 58.000 -0.091 0.000 1.166 11 F CB 1.459 40.461 39.000 0.003 0.000 1.355 11 F HN 0.447 nan 8.300 nan 0.000 0.532 12 P HA -0.042 nan 4.420 nan 0.000 0.237 12 P C -0.561 176.708 177.300 -0.052 0.000 1.178 12 P CA 0.707 63.706 63.100 -0.168 0.000 0.766 12 P CB 0.216 31.713 31.700 -0.337 0.000 0.876 13 R N -2.250 118.250 120.500 0.001 0.000 2.716 13 R HA 0.450 4.788 4.340 -0.004 0.000 0.271 13 R C -1.024 175.290 176.300 0.024 0.000 1.028 13 R CA -0.959 55.164 56.100 0.039 0.000 0.883 13 R CB 0.774 31.158 30.300 0.140 0.000 1.250 13 R HN -0.268 nan 8.270 nan 0.000 0.465 14 E N 1.354 121.553 120.200 -0.002 0.000 2.290 14 E HA 0.245 4.593 4.350 -0.004 0.000 0.277 14 E C -0.893 175.723 176.600 0.028 0.000 1.035 14 E CA 0.162 56.554 56.400 -0.014 0.000 0.873 14 E CB 0.825 30.506 29.700 -0.031 0.000 1.029 14 E HN 0.644 nan 8.360 nan 0.000 0.419 15 S N 1.490 117.213 115.700 0.038 0.000 2.727 15 S HA 0.291 4.758 4.470 -0.004 0.000 0.278 15 S C -0.315 174.314 174.600 0.049 0.000 1.186 15 S CA -0.837 57.399 58.200 0.060 0.000 0.836 15 S CB 1.517 64.783 63.200 0.111 0.000 1.186 15 S HN 0.239 nan 8.310 nan 0.000 0.499 16 V N 0.894 120.844 119.914 0.059 0.000 3.604 16 V HA 0.152 4.270 4.120 -0.004 0.000 0.277 16 V C 2.028 178.172 176.094 0.083 0.000 1.399 16 V CA 1.259 63.588 62.300 0.049 0.000 1.034 16 V CB 0.388 32.233 31.823 0.035 0.000 0.824 16 V HN 1.100 nan 8.190 nan 0.000 0.439 17 T N -3.466 111.162 114.554 0.123 0.000 3.042 17 T HA 0.085 4.433 4.350 -0.004 0.000 0.245 17 T C 0.485 175.354 174.700 0.282 0.000 1.029 17 T CA -0.036 62.172 62.100 0.180 0.000 1.120 17 T CB -0.130 68.814 68.868 0.128 0.000 0.917 17 T HN 0.285 nan 8.240 nan 0.000 0.467 18 D N 3.942 124.485 120.400 0.239 0.000 2.451 18 D HA 0.214 4.852 4.640 -0.004 0.000 0.254 18 D C 0.338 176.887 176.300 0.415 0.000 1.204 18 D CA 0.648 54.812 54.000 0.275 0.000 0.896 18 D CB -0.046 40.933 40.800 0.299 0.000 1.136 18 D HN 0.739 nan 8.370 nan 0.000 0.499 19 H N -1.480 117.732 119.070 0.236 0.000 2.987 19 H HA 0.484 5.038 4.556 -0.004 0.000 0.316 19 H C -1.844 173.559 175.328 0.125 0.000 1.380 19 H CA -0.981 55.236 56.048 0.282 0.000 1.160 19 H CB 0.268 30.093 29.762 0.104 0.000 1.865 19 H HN 0.032 nan 8.280 nan 0.000 0.521 20 V N 2.412 122.415 119.914 0.148 0.000 2.444 20 V HA 0.231 4.348 4.120 -0.004 0.000 0.294 20 V C -0.265 175.845 176.094 0.026 0.000 1.022 20 V CA -0.937 61.295 62.300 -0.113 0.000 0.850 20 V CB 1.341 32.901 31.823 -0.437 0.000 0.992 20 V HN 0.633 nan 8.190 nan 0.000 0.426 21 N N 3.970 122.685 118.700 0.025 0.000 2.434 21 N HA 0.500 5.237 4.740 -0.004 0.000 0.272 21 N C -0.902 174.642 175.510 0.056 0.000 1.040 21 N CA -0.434 52.647 53.050 0.051 0.000 0.956 21 N CB 1.980 40.495 38.487 0.046 0.000 1.108 21 N HN 0.380 nan 8.380 nan 0.000 0.481 22 L N 3.256 124.502 121.223 0.039 0.000 2.282 22 L HA 0.507 4.844 4.340 -0.004 0.000 0.288 22 L C 0.125 177.023 176.870 0.046 0.000 1.033 22 L CA -0.344 54.549 54.840 0.088 0.000 0.807 22 L CB 0.997 43.126 42.059 0.116 0.000 1.209 22 L HN 0.390 nan 8.230 nan 0.000 0.423 23 I N 2.800 123.410 120.570 0.067 0.000 2.336 23 I HA 0.412 4.579 4.170 -0.004 0.000 0.292 23 I C -0.030 176.120 176.117 0.054 0.000 0.991 23 I CA -0.179 61.143 61.300 0.036 0.000 1.227 23 I CB 1.419 39.432 38.000 0.022 0.000 1.366 23 I HN 0.552 nan 8.210 nan 0.000 0.466 24 T N 6.074 120.651 114.554 0.040 0.000 2.885 24 T HA 0.382 4.729 4.350 -0.004 0.000 0.285 24 T C -1.842 172.891 174.700 0.055 0.000 1.019 24 T CA -1.103 61.036 62.100 0.064 0.000 1.010 24 T CB 1.792 70.710 68.868 0.084 0.000 1.022 24 T HN 0.476 nan 8.240 nan 0.000 0.466 25 P HA 0.226 nan 4.420 nan 0.000 0.256 25 P C -0.159 177.184 177.300 0.071 0.000 1.384 25 P CA -0.278 62.859 63.100 0.062 0.000 0.879 25 P CB 0.038 31.779 31.700 0.068 0.000 1.403 26 L N 0.891 122.165 121.223 0.084 0.000 2.385 26 L HA 0.115 4.452 4.340 -0.004 0.000 0.281 26 L C 1.050 177.974 176.870 0.091 0.000 1.106 26 L CA 0.748 55.651 54.840 0.105 0.000 0.856 26 L CB 0.063 42.211 42.059 0.148 0.000 1.186 26 L HN -0.133 nan 8.230 nan 0.000 0.453 27 E N 2.536 122.789 120.200 0.089 0.000 2.453 27 E HA 0.143 4.491 4.350 -0.004 0.000 0.211 27 E C -0.199 176.456 176.600 0.091 0.000 0.897 27 E CA -0.152 56.295 56.400 0.078 0.000 1.063 27 E CB 0.540 30.276 29.700 0.059 0.000 1.080 27 E HN 0.410 nan 8.360 nan 0.000 0.512 28 K N 2.924 123.386 120.400 0.103 0.000 2.234 28 K HA 0.231 4.549 4.320 -0.004 0.000 0.282 28 K C -2.349 174.338 176.600 0.145 0.000 1.039 28 K CA -1.961 54.390 56.287 0.106 0.000 0.928 28 K CB 0.595 33.154 32.500 0.098 0.000 1.039 28 K HN 0.014 nan 8.250 nan 0.000 0.470 29 P HA 0.021 nan 4.420 nan 0.000 0.267 29 P C -0.432 177.009 177.300 0.235 0.000 1.200 29 P CA -0.469 62.765 63.100 0.224 0.000 0.772 29 P CB 0.570 32.424 31.700 0.257 0.000 0.855 30 L N 3.196 124.583 121.223 0.274 0.000 2.276 30 L HA 0.153 4.491 4.340 -0.004 0.000 0.286 30 L C 1.548 178.643 176.870 0.376 0.000 1.061 30 L CA 0.603 55.621 54.840 0.298 0.000 0.807 30 L CB 0.738 42.964 42.059 0.278 0.000 1.177 30 L HN 0.344 nan 8.230 nan 0.000 0.429 31 Q N 2.232 122.222 119.800 0.317 0.000 2.353 31 Q HA 0.308 4.646 4.340 -0.004 0.000 0.240 31 Q C -0.361 175.722 176.000 0.138 0.000 0.868 31 Q CA 0.134 56.096 55.803 0.265 0.000 0.944 31 Q CB 1.016 29.835 28.738 0.136 0.000 1.104 31 Q HN 0.616 nan 8.270 nan 0.000 0.531 32 N N 0.313 119.127 118.700 0.190 0.000 2.357 32 N HA 0.570 5.308 4.740 -0.004 0.000 0.284 32 N C -1.163 174.531 175.510 0.307 0.000 1.236 32 N CA -0.349 52.743 53.050 0.069 0.000 0.774 32 N CB 2.466 40.940 38.487 -0.022 0.000 1.534 32 N HN -0.022 nan 8.380 nan 0.000 0.478 33 F N -1.993 118.062 119.950 0.175 0.000 2.765 33 F HA 0.556 5.081 4.527 -0.004 0.000 0.313 33 F C -1.803 174.107 175.800 0.184 0.000 1.136 33 F CA -0.628 57.495 58.000 0.205 0.000 0.952 33 F CB 0.963 40.093 39.000 0.218 0.000 1.268 33 F HN 0.213 nan 8.300 nan 0.000 0.441 34 T N 3.592 118.467 114.554 0.535 0.000 2.916 34 T HA 0.709 5.056 4.350 -0.004 0.000 0.298 34 T C -1.870 173.217 174.700 0.645 0.000 1.031 34 T CA -0.495 61.854 62.100 0.414 0.000 0.993 34 T CB 1.737 70.706 68.868 0.168 0.000 1.045 34 T HN 0.910 nan 8.240 nan 0.000 0.454 35 L N 2.462 123.961 121.223 0.460 0.000 2.401 35 L HA 0.905 5.243 4.340 -0.004 0.000 0.266 35 L C -1.494 175.520 176.870 0.240 0.000 0.991 35 L CA -0.194 54.837 54.840 0.318 0.000 0.818 35 L CB 1.498 43.605 42.059 0.081 0.000 1.321 35 L HN 0.911 nan 8.230 nan 0.000 0.413 36 c N 3.654 122.407 118.600 0.256 0.000 3.086 36 c HA 0.928 5.495 4.570 -0.004 0.000 0.311 36 c C -0.985 173.183 174.090 0.131 0.000 1.260 36 c CA -0.895 55.460 56.329 0.042 0.000 1.426 36 c CB 1.221 43.855 42.510 0.205 0.000 1.826 36 c HN 0.869 nan 8.230 nan 0.000 0.474 37 F N -1.053 118.823 119.950 -0.122 0.000 2.900 37 F HA 0.725 5.249 4.527 -0.004 0.000 0.321 37 F C -1.256 174.514 175.800 -0.049 0.000 1.160 37 F CA -1.208 56.743 58.000 -0.083 0.000 0.890 37 F CB 0.790 39.750 39.000 -0.066 0.000 1.334 37 F HN 0.424 nan 8.300 nan 0.000 0.459 38 R N 1.013 121.723 120.500 0.349 0.000 2.637 38 R HA 0.919 5.256 4.340 -0.004 0.000 0.291 38 R C -1.297 175.383 176.300 0.635 0.000 0.963 38 R CA -1.112 55.257 56.100 0.448 0.000 0.901 38 R CB 2.088 32.676 30.300 0.480 0.000 1.160 38 R HN 1.023 nan 8.270 nan 0.000 0.457 39 A N 2.066 125.215 122.820 0.548 0.000 2.475 39 A HA 0.594 4.912 4.320 -0.004 0.000 0.301 39 A C -2.033 175.703 177.584 0.254 0.000 1.059 39 A CA -0.513 51.821 52.037 0.496 0.000 0.710 39 A CB 1.653 20.976 19.000 0.539 0.000 1.288 39 A HN 0.637 nan 8.150 nan 0.000 0.408 40 Y N 1.553 121.813 120.300 -0.067 0.000 2.307 40 Y HA 0.607 5.154 4.550 -0.005 0.000 0.323 40 Y C -0.430 175.366 175.900 -0.174 0.000 1.100 40 Y CA -0.629 57.239 58.100 -0.388 0.000 1.140 40 Y CB 1.747 39.425 38.460 -1.304 0.000 1.159 40 Y HN 1.328 nan 8.280 nan 0.000 0.436 41 S N 3.787 119.358 115.700 -0.215 0.000 2.547 41 S HA 0.439 4.906 4.470 -0.004 0.000 0.270 41 S C -1.355 173.100 174.600 -0.242 0.000 1.150 41 S CA -0.692 57.279 58.200 -0.380 0.000 0.850 41 S CB 1.711 64.644 63.200 -0.445 0.000 1.118 41 S HN 0.628 nan 8.310 nan 0.000 0.461 42 D N 2.412 122.644 120.400 -0.281 0.000 2.755 42 D HA 0.206 4.844 4.640 -0.004 0.000 0.257 42 D C -0.015 176.362 176.300 0.129 0.000 1.291 42 D CA -0.313 53.618 54.000 -0.115 0.000 0.836 42 D CB -0.010 40.601 40.800 -0.316 0.000 1.059 42 D HN 0.429 nan 8.370 nan 0.000 0.486 43 L N 0.670 121.933 121.223 0.067 0.000 2.380 43 L HA 0.077 4.415 4.340 -0.004 0.000 0.273 43 L C 1.527 178.499 176.870 0.170 0.000 1.138 43 L CA -0.182 54.675 54.840 0.028 0.000 0.832 43 L CB 1.690 43.606 42.059 -0.238 0.000 1.124 43 L HN -0.014 nan 8.230 nan 0.000 0.454 44 S N 1.813 117.558 115.700 0.075 0.000 2.387 44 S HA 0.042 4.510 4.470 -0.004 0.000 0.221 44 S C 0.820 175.379 174.600 -0.068 0.000 1.041 44 S CA 0.030 58.182 58.200 -0.081 0.000 0.959 44 S CB 0.173 63.348 63.200 -0.042 0.000 0.843 44 S HN 0.663 nan 8.310 nan 0.000 0.488 45 R N 1.201 121.703 120.500 0.004 0.000 2.863 45 R HA 0.493 4.831 4.340 -0.004 0.000 0.273 45 R C 0.149 176.470 176.300 0.035 0.000 1.057 45 R CA 0.043 56.148 56.100 0.008 0.000 1.191 45 R CB 0.081 30.394 30.300 0.022 0.000 1.104 45 R HN 0.149 nan 8.270 nan 0.000 0.519 46 A N 1.042 123.833 122.820 -0.049 0.000 2.386 46 A HA 0.417 4.735 4.320 -0.004 0.000 0.248 46 A C -0.835 176.630 177.584 -0.197 0.000 1.082 46 A CA -0.355 51.534 52.037 -0.246 0.000 0.789 46 A CB -0.059 18.857 19.000 -0.139 0.000 1.025 46 A HN 0.766 nan 8.150 nan 0.000 0.490 47 Y N -1.033 118.943 120.300 -0.539 0.000 2.656 47 Y HA 0.682 5.230 4.550 -0.003 0.000 0.334 47 Y C -0.217 175.389 175.900 -0.490 0.000 1.179 47 Y CA -0.824 57.066 58.100 -0.351 0.000 1.050 47 Y CB 0.696 39.109 38.460 -0.077 0.000 1.308 47 Y HN 0.580 nan 8.280 nan 0.000 0.456 48 S N 0.737 116.479 115.700 0.069 0.000 2.554 48 S HA 0.552 5.020 4.470 -0.004 0.000 0.278 48 S C -0.072 174.611 174.600 0.139 0.000 1.242 48 S CA -0.517 57.779 58.200 0.160 0.000 1.051 48 S CB 0.618 63.947 63.200 0.215 0.000 0.986 48 S HN 0.756 nan 8.310 nan 0.000 0.502 49 L N 3.202 124.492 121.223 0.111 0.000 2.547 49 L HA 0.543 4.880 4.340 -0.004 0.000 0.218 49 L C -0.185 176.640 176.870 -0.075 0.000 1.048 49 L CA 0.099 54.902 54.840 -0.063 0.000 0.859 49 L CB 0.280 42.402 42.059 0.106 0.000 1.128 49 L HN 0.647 nan 8.230 nan 0.000 0.483 50 F N -0.295 119.609 119.950 -0.078 0.000 2.588 50 F HA 0.569 5.093 4.527 -0.004 0.000 0.318 50 F C -0.692 175.127 175.800 0.032 0.000 1.155 50 F CA -0.639 57.320 58.000 -0.069 0.000 0.967 50 F CB 1.905 40.879 39.000 -0.043 0.000 1.236 50 F HN -0.340 nan 8.300 nan 0.000 0.455 51 S N 5.694 121.135 115.700 -0.431 0.000 2.659 51 S HA 0.410 4.878 4.470 -0.004 0.000 0.312 51 S C -1.893 172.483 174.600 -0.372 0.000 1.114 51 S CA -0.325 57.722 58.200 -0.254 0.000 1.063 51 S CB 0.497 63.594 63.200 -0.171 0.000 0.996 51 S HN 0.612 nan 8.310 nan 0.000 0.478 52 Y N 5.975 126.112 120.300 -0.271 0.000 2.434 52 Y HA 0.495 5.043 4.550 -0.004 0.000 0.341 52 Y C -0.224 175.611 175.900 -0.108 0.000 0.965 52 Y CA -0.619 57.368 58.100 -0.189 0.000 1.205 52 Y CB 0.524 38.963 38.460 -0.034 0.000 1.121 52 Y HN 0.607 nan 8.280 nan 0.000 0.507 53 N N 4.228 122.779 118.700 -0.247 0.000 2.399 53 N HA 0.338 5.075 4.740 -0.004 0.000 0.295 53 N C -0.823 174.585 175.510 -0.171 0.000 1.048 53 N CA -0.348 52.612 53.050 -0.149 0.000 0.886 53 N CB 2.076 40.473 38.487 -0.149 0.000 1.185 53 N HN 0.526 nan 8.380 nan 0.000 0.487 54 T N 0.376 114.902 114.554 -0.045 0.000 2.924 54 T HA 0.121 4.469 4.350 -0.004 0.000 0.291 54 T C 1.342 176.039 174.700 -0.004 0.000 1.045 54 T CA -0.480 61.611 62.100 -0.014 0.000 1.015 54 T CB 2.388 71.298 68.868 0.071 0.000 1.103 54 T HN 0.491 nan 8.240 nan 0.000 0.496 55 Q N 1.327 121.130 119.800 0.005 0.000 2.047 55 Q HA -0.203 4.134 4.340 -0.004 0.000 0.211 55 Q C 1.871 177.889 176.000 0.030 0.000 1.005 55 Q CA 2.728 58.540 55.803 0.014 0.000 0.866 55 Q CB -0.773 27.981 28.738 0.026 0.000 0.938 55 Q HN 0.877 nan 8.270 nan 0.000 0.414 56 G N 0.013 108.837 108.800 0.041 0.000 2.408 56 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.213 56 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.213 56 G C 0.125 175.056 174.900 0.052 0.000 1.177 56 G CA -0.101 45.030 45.100 0.050 0.000 0.802 56 G HN 0.206 nan 8.290 nan 0.000 0.533 57 R N 1.258 121.787 120.500 0.047 0.000 2.265 57 R HA 0.489 4.827 4.340 -0.004 0.000 0.319 57 R C -1.439 174.879 176.300 0.030 0.000 1.006 57 R CA -0.614 55.513 56.100 0.045 0.000 0.880 57 R CB 1.051 31.387 30.300 0.059 0.000 1.077 57 R HN -0.050 nan 8.270 nan 0.000 0.454 58 D N 2.637 123.048 120.400 0.018 0.000 2.312 58 D HA 0.166 4.804 4.640 -0.004 0.000 0.252 58 D C -0.251 176.038 176.300 -0.018 0.000 1.150 58 D CA 0.284 54.278 54.000 -0.009 0.000 0.870 58 D CB 0.421 41.217 40.800 -0.006 0.000 1.153 58 D HN 0.408 nan 8.370 nan 0.000 0.457 59 N N 2.794 121.482 118.700 -0.019 0.000 2.771 59 N HA -0.169 4.569 4.740 -0.004 0.000 0.249 59 N C 0.749 176.284 175.510 0.041 0.000 1.069 59 N CA 0.218 53.263 53.050 -0.008 0.000 0.688 59 N CB -0.422 38.019 38.487 -0.077 0.000 0.928 59 N HN 0.571 nan 8.380 nan 0.000 0.551 60 E N -0.410 119.854 120.200 0.107 0.000 2.097 60 E HA -0.115 4.233 4.350 -0.004 0.000 0.196 60 E C 0.456 177.097 176.600 0.068 0.000 1.000 60 E CA 1.186 57.661 56.400 0.125 0.000 0.804 60 E CB 0.175 30.027 29.700 0.254 0.000 0.740 60 E HN 0.371 nan 8.360 nan 0.000 0.454 61 L N -0.101 121.187 121.223 0.108 0.000 2.381 61 L HA 0.439 4.777 4.340 -0.004 0.000 0.268 61 L C -0.784 176.202 176.870 0.193 0.000 0.997 61 L CA -0.643 54.242 54.840 0.076 0.000 0.818 61 L CB 1.893 43.910 42.059 -0.070 0.000 1.310 61 L HN -0.091 nan 8.230 nan 0.000 0.416 62 L N 3.338 124.714 121.223 0.254 0.000 2.516 62 L HA 0.673 5.011 4.340 -0.004 0.000 0.267 62 L C -1.454 175.679 176.870 0.438 0.000 0.957 62 L CA -0.273 54.742 54.840 0.292 0.000 0.860 62 L CB 2.146 44.269 42.059 0.107 0.000 1.265 62 L HN 0.263 nan 8.230 nan 0.000 0.403 63 V N 5.354 125.555 119.914 0.479 0.000 2.370 63 V HA 0.421 4.538 4.120 -0.004 0.000 0.279 63 V C -0.996 175.404 176.094 0.510 0.000 1.029 63 V CA -0.419 62.205 62.300 0.540 0.000 0.870 63 V CB 1.129 33.293 31.823 0.569 0.000 0.984 63 V HN 0.691 nan 8.190 nan 0.000 0.451 64 Y N 4.162 124.656 120.300 0.322 0.000 2.425 64 Y HA 0.599 5.146 4.550 -0.005 0.000 0.344 64 Y C -0.073 175.822 175.900 -0.009 0.000 0.969 64 Y CA -1.246 56.949 58.100 0.159 0.000 1.052 64 Y CB 1.880 40.480 38.460 0.234 0.000 1.215 64 Y HN 0.604 nan 8.280 nan 0.000 0.451 65 K N 3.944 123.973 120.400 -0.617 0.000 2.268 65 K HA 0.237 4.554 4.320 -0.004 0.000 0.276 65 K C 0.156 176.274 176.600 -0.804 0.000 1.080 65 K CA 0.220 56.027 56.287 -0.799 0.000 0.910 65 K CB 0.891 32.644 32.500 -1.245 0.000 1.163 65 K HN 0.829 nan 8.250 nan 0.000 0.465 66 E N 3.296 123.260 120.200 -0.393 0.000 2.190 66 E HA 0.096 4.444 4.350 -0.004 0.000 0.191 66 E C -0.212 176.251 176.600 -0.229 0.000 0.978 66 E CA 0.737 57.043 56.400 -0.157 0.000 0.839 66 E CB 0.378 30.100 29.700 0.036 0.000 0.787 66 E HN 0.489 nan 8.360 nan 0.000 0.473 67 R N -1.551 118.752 120.500 -0.328 0.000 2.752 67 R HA 0.246 4.584 4.340 -0.004 0.000 0.277 67 R C -1.408 174.673 176.300 -0.365 0.000 1.024 67 R CA -0.794 55.130 56.100 -0.295 0.000 0.866 67 R CB 1.050 31.228 30.300 -0.204 0.000 1.278 67 R HN -0.196 nan 8.270 nan 0.000 0.473 68 V N 1.829 121.543 119.914 -0.334 0.000 2.485 68 V HA 0.232 4.350 4.120 -0.004 0.000 0.287 68 V C 1.273 177.242 176.094 -0.209 0.000 1.022 68 V CA 1.965 64.087 62.300 -0.297 0.000 1.067 68 V CB 0.523 32.145 31.823 -0.334 0.000 0.967 68 V HN 1.076 nan 8.190 nan 0.000 0.479 69 G N 4.155 112.838 108.800 -0.194 0.000 2.157 69 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.248 69 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.248 69 G C 0.002 174.805 174.900 -0.161 0.000 0.979 69 G CA 0.166 45.209 45.100 -0.096 0.000 0.650 69 G HN 0.670 nan 8.290 nan 0.000 0.529 70 E N -0.269 119.700 120.200 -0.384 0.000 2.255 70 E HA 0.533 4.880 4.350 -0.004 0.000 0.256 70 E C -1.178 175.086 176.600 -0.560 0.000 0.887 70 E CA -0.648 55.554 56.400 -0.329 0.000 0.782 70 E CB 1.056 30.626 29.700 -0.216 0.000 1.214 70 E HN 0.300 nan 8.360 nan 0.000 0.417 71 Y N 0.535 120.660 120.300 -0.292 0.000 2.409 71 Y HA 0.426 4.973 4.550 -0.005 0.000 0.339 71 Y C 0.309 176.046 175.900 -0.272 0.000 1.033 71 Y CA -0.556 57.293 58.100 -0.418 0.000 1.094 71 Y CB 2.126 40.022 38.460 -0.940 0.000 1.210 71 Y HN 0.260 nan 8.280 nan 0.000 0.456 72 S N 3.519 119.306 115.700 0.145 0.000 2.542 72 S HA 0.581 5.049 4.470 -0.004 0.000 0.293 72 S C -1.667 173.232 174.600 0.498 0.000 1.089 72 S CA -0.829 57.532 58.200 0.268 0.000 0.961 72 S CB 1.650 64.946 63.200 0.160 0.000 1.062 72 S HN 0.552 nan 8.310 nan 0.000 0.483 73 L N 3.260 124.699 121.223 0.361 0.000 2.372 73 L HA 0.525 4.862 4.340 -0.004 0.000 0.273 73 L C -2.037 174.870 176.870 0.061 0.000 0.989 73 L CA -0.531 54.486 54.840 0.295 0.000 0.841 73 L CB 0.766 42.914 42.059 0.147 0.000 1.225 73 L HN 0.737 nan 8.230 nan 0.000 0.414 74 Y N 5.197 125.550 120.300 0.087 0.000 2.326 74 Y HA 0.398 4.946 4.550 -0.003 0.000 0.337 74 Y C 0.583 176.441 175.900 -0.070 0.000 1.023 74 Y CA -0.354 57.744 58.100 -0.004 0.000 1.143 74 Y CB 1.628 40.075 38.460 -0.022 0.000 1.183 74 Y HN 0.391 nan 8.280 nan 0.000 0.485 75 I N 3.607 124.160 120.570 -0.028 0.000 2.620 75 I HA 0.280 4.447 4.170 -0.004 0.000 0.280 75 I C 0.404 176.397 176.117 -0.205 0.000 1.143 75 I CA -0.606 60.572 61.300 -0.204 0.000 1.163 75 I CB 0.512 38.224 38.000 -0.481 0.000 1.461 75 I HN 0.930 nan 8.210 nan 0.000 0.530 76 G N 4.127 112.879 108.800 -0.078 0.000 2.438 76 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.272 76 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.272 76 G C 0.869 175.718 174.900 -0.085 0.000 0.991 76 G CA 0.901 45.954 45.100 -0.079 0.000 1.348 76 G HN 1.134 nan 8.290 nan 0.000 0.483 77 R N -0.531 119.960 120.500 -0.016 0.000 1.633 77 R HA -0.280 4.057 4.340 -0.004 0.000 0.095 77 R C 1.080 177.334 176.300 -0.077 0.000 0.926 77 R CA 2.295 58.349 56.100 -0.077 0.000 1.938 77 R CB -2.305 nan 30.300 nan 0.000 0.482 77 R HN 1.690 nan 8.270 nan 0.000 0.704 78 H N 2.848 121.892 119.070 -0.045 0.000 2.722 78 H HA 0.508 5.061 4.556 -0.004 0.000 0.328 78 H C 0.520 175.753 175.328 -0.158 0.000 1.067 78 H CA 0.832 56.822 56.048 -0.097 0.000 1.447 78 H CB 1.240 30.918 29.762 -0.139 0.000 1.469 78 H HN 0.885 nan 8.280 nan 0.000 0.544 79 K N 0.877 121.195 120.400 -0.136 0.000 2.395 79 K HA 0.696 5.013 4.320 -0.004 0.000 0.245 79 K C -1.572 174.898 176.600 -0.217 0.000 1.017 79 K CA -0.993 55.045 56.287 -0.415 0.000 0.852 79 K CB 2.106 33.955 32.500 -1.084 0.000 1.311 79 K HN 0.248 nan 8.250 nan 0.000 0.452 80 V N 1.335 121.137 119.914 -0.186 0.000 2.668 80 V HA 0.349 4.467 4.120 -0.004 0.000 0.304 80 V C -1.131 174.977 176.094 0.024 0.000 1.071 80 V CA -0.401 61.874 62.300 -0.041 0.000 0.894 80 V CB 2.384 34.220 31.823 0.022 0.000 1.008 80 V HN 1.013 nan 8.190 nan 0.000 0.425 81 T N 3.097 117.664 114.554 0.022 0.000 2.952 81 T HA 0.707 5.055 4.350 -0.004 0.000 0.286 81 T C -0.570 174.172 174.700 0.069 0.000 1.024 81 T CA -0.596 61.529 62.100 0.042 0.000 1.029 81 T CB 1.687 70.550 68.868 -0.009 0.000 1.094 81 T HN 0.682 nan 8.240 nan 0.000 0.515 82 S N 0.649 116.371 115.700 0.037 0.000 2.562 82 S HA 0.446 4.914 4.470 -0.004 0.000 0.274 82 S C -1.450 173.144 174.600 -0.010 0.000 1.160 82 S CA -0.903 57.315 58.200 0.030 0.000 0.933 82 S CB 0.669 63.934 63.200 0.108 0.000 1.100 82 S HN 0.581 nan 8.310 nan 0.000 0.468 83 K N 2.008 122.403 120.400 -0.008 0.000 2.098 83 K HA 0.814 5.132 4.320 -0.004 0.000 0.258 83 K C -1.068 175.534 176.600 0.002 0.000 0.973 83 K CA -0.865 55.416 56.287 -0.010 0.000 0.898 83 K CB 1.968 34.455 32.500 -0.022 0.000 1.057 83 K HN 0.371 nan 8.250 nan 0.000 0.447 84 V N 2.895 122.821 119.914 0.021 0.000 3.000 84 V HA 0.245 4.363 4.120 -0.004 0.000 0.300 84 V C -1.404 174.709 176.094 0.031 0.000 1.251 84 V CA -0.981 61.333 62.300 0.023 0.000 0.972 84 V CB 1.777 33.627 31.823 0.045 0.000 1.065 84 V HN 0.605 nan 8.190 nan 0.000 0.431 85 I N 4.708 125.290 120.570 0.019 0.000 2.598 85 I HA 0.391 4.558 4.170 -0.004 0.000 0.284 85 I C 0.301 176.448 176.117 0.051 0.000 1.140 85 I CA 0.716 62.032 61.300 0.027 0.000 1.420 85 I CB 0.749 38.759 38.000 0.018 0.000 1.387 85 I HN 0.792 nan 8.210 nan 0.000 0.553 86 E N 6.121 126.362 120.200 0.068 0.000 2.321 86 E HA 0.304 4.651 4.350 -0.004 0.000 0.278 86 E C -1.146 175.528 176.600 0.123 0.000 0.902 86 E CA -0.806 55.657 56.400 0.105 0.000 0.758 86 E CB 2.004 31.788 29.700 0.140 0.000 1.213 86 E HN 0.408 nan 8.360 nan 0.000 0.426 87 K N 2.885 123.363 120.400 0.129 0.000 2.234 87 K HA 0.267 4.585 4.320 -0.004 0.000 0.282 87 K C -0.956 175.765 176.600 0.202 0.000 1.039 87 K CA -0.311 56.057 56.287 0.134 0.000 0.928 87 K CB 0.712 33.265 32.500 0.090 0.000 1.039 87 K HN 0.269 nan 8.250 nan 0.000 0.470 88 F N 5.618 125.599 119.950 0.052 0.000 2.493 88 F HA 0.448 4.973 4.527 -0.004 0.000 0.329 88 F C -2.120 173.709 175.800 0.048 0.000 1.126 88 F CA -2.177 55.856 58.000 0.055 0.000 0.937 88 F CB 0.965 39.986 39.000 0.035 0.000 1.146 88 F HN 0.424 nan 8.300 nan 0.000 0.442 89 P HA 0.806 nan 4.420 nan 0.000 0.287 89 P C -2.014 175.256 177.300 -0.050 0.000 1.270 89 P CA -0.572 62.162 63.100 -0.609 0.000 0.844 89 P CB 2.046 33.240 31.700 -0.843 0.000 1.068 90 A N 2.129 125.045 122.820 0.161 0.000 2.594 90 A HA 0.615 4.932 4.320 -0.004 0.000 0.296 90 A C -3.105 174.547 177.584 0.113 0.000 1.056 90 A CA -1.225 50.900 52.037 0.146 0.000 0.693 90 A CB 0.676 19.724 19.000 0.081 0.000 1.278 90 A HN 0.330 nan 8.150 nan 0.000 0.408 91 P HA 0.363 nan 4.420 nan 0.000 0.269 91 P C -0.636 176.714 177.300 0.084 0.000 1.209 91 P CA 0.031 62.962 63.100 -0.282 0.000 0.776 91 P CB 0.940 32.434 31.700 -0.344 0.000 0.876 92 V N 2.689 122.719 119.914 0.193 0.000 3.007 92 V HA 0.416 4.534 4.120 -0.004 0.000 0.311 92 V C -1.437 174.818 176.094 0.270 0.000 1.120 92 V CA -0.663 61.774 62.300 0.228 0.000 0.980 92 V CB 2.149 34.094 31.823 0.205 0.000 1.033 92 V HN 0.589 nan 8.190 nan 0.000 0.429 93 H N 5.498 124.649 119.070 0.136 0.000 2.489 93 H HA 0.651 5.204 4.556 -0.004 0.000 0.343 93 H C -1.384 173.891 175.328 -0.088 0.000 1.086 93 H CA -0.496 55.611 56.048 0.099 0.000 1.198 93 H CB 1.715 31.659 29.762 0.305 0.000 1.490 93 H HN 0.617 nan 8.280 nan 0.000 0.504 94 I N 4.284 124.432 120.570 -0.703 0.000 2.647 94 I HA 0.291 4.459 4.170 -0.004 0.000 0.295 94 I C -0.751 175.019 176.117 -0.579 0.000 1.078 94 I CA -0.664 60.282 61.300 -0.590 0.000 1.048 94 I CB 2.139 39.702 38.000 -0.729 0.000 1.239 94 I HN 0.473 nan 8.210 nan 0.000 0.421 95 c N 4.563 123.061 118.600 -0.169 0.000 2.783 95 c HA 0.743 5.310 4.570 -0.004 0.000 0.312 95 c C -0.560 173.578 174.090 0.081 0.000 1.182 95 c CA -0.707 55.593 56.329 -0.048 0.000 1.432 95 c CB 2.045 44.544 42.510 -0.018 0.000 1.933 95 c HN 0.586 nan 8.230 nan 0.000 0.473 96 V N 3.380 123.284 119.914 -0.016 0.000 2.808 96 V HA 0.903 5.020 4.120 -0.004 0.000 0.308 96 V C -0.533 175.506 176.094 -0.092 0.000 1.099 96 V CA 0.119 62.274 62.300 -0.242 0.000 0.920 96 V CB 2.366 33.814 31.823 -0.626 0.000 1.014 96 V HN 1.142 nan 8.190 nan 0.000 0.425 97 S N 5.073 120.679 115.700 -0.157 0.000 2.570 97 S HA 0.862 5.330 4.470 -0.004 0.000 0.286 97 S C -1.467 172.953 174.600 -0.299 0.000 1.099 97 S CA -0.679 57.368 58.200 -0.254 0.000 0.913 97 S CB 1.991 65.102 63.200 -0.149 0.000 1.085 97 S HN 1.312 nan 8.310 nan 0.000 0.480 98 W N 1.264 122.084 121.300 -0.801 0.000 3.127 98 W HA 0.656 5.313 4.660 -0.005 0.000 0.330 98 W C -1.741 174.531 176.519 -0.412 0.000 1.187 98 W CA -0.424 56.582 57.345 -0.565 0.000 1.198 98 W CB 1.461 30.574 29.460 -0.578 0.000 1.408 98 W HN 0.902 nan 8.180 nan 0.000 0.529 99 E N 3.453 122.881 120.200 -1.288 0.000 2.244 99 E HA 0.210 4.558 4.350 -0.004 0.000 0.260 99 E C 0.174 175.934 176.600 -1.401 0.000 0.884 99 E CA -0.103 55.662 56.400 -1.058 0.000 0.777 99 E CB 2.373 31.751 29.700 -0.536 0.000 1.197 99 E HN 0.458 nan 8.360 nan 0.000 0.416 100 S N 2.607 117.510 115.700 -1.328 0.000 2.359 100 S HA -0.206 4.261 4.470 -0.004 0.000 0.224 100 S C 1.882 176.301 174.600 -0.302 0.000 1.035 100 S CA 2.371 60.118 58.200 -0.754 0.000 1.018 100 S CB -0.167 62.896 63.200 -0.229 0.000 0.876 100 S HN 0.662 nan 8.310 nan 0.000 0.448 101 S N 1.206 116.756 115.700 -0.250 0.000 2.380 101 S HA -0.157 4.310 4.470 -0.004 0.000 0.229 101 S C 1.953 176.483 174.600 -0.118 0.000 1.043 101 S CA 1.968 60.086 58.200 -0.135 0.000 1.038 101 S CB -0.921 62.206 63.200 -0.122 0.000 0.872 101 S HN 0.804 nan 8.310 nan 0.000 0.456 102 S N -0.689 114.906 115.700 -0.174 0.000 2.526 102 S HA 0.532 5.000 4.470 -0.004 0.000 0.220 102 S C 1.486 176.027 174.600 -0.098 0.000 1.017 102 S CA 0.473 58.603 58.200 -0.116 0.000 0.930 102 S CB -0.023 63.109 63.200 -0.113 0.000 0.856 102 S HN 1.626 nan 8.310 nan 0.000 0.497 103 G N 1.782 110.478 108.800 -0.172 0.000 2.160 103 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.251 103 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.251 103 G C -0.064 174.857 174.900 0.036 0.000 1.008 103 G CA 0.243 45.353 45.100 0.016 0.000 0.724 103 G HN 0.511 nan 8.290 nan 0.000 0.514 104 I N 1.181 121.671 120.570 -0.133 0.000 2.371 104 I HA 0.588 4.756 4.170 -0.004 0.000 0.290 104 I C 0.749 176.852 176.117 -0.022 0.000 1.028 104 I CA -0.341 60.927 61.300 -0.053 0.000 1.345 104 I CB 0.990 38.940 38.000 -0.084 0.000 1.407 104 I HN 0.360 nan 8.210 nan 0.000 0.501 105 A N 6.408 129.275 122.820 0.079 0.000 2.342 105 A HA 0.682 5.000 4.320 -0.004 0.000 0.323 105 A C -0.374 177.196 177.584 -0.022 0.000 1.125 105 A CA -0.564 51.508 52.037 0.059 0.000 0.785 105 A CB 1.449 20.511 19.000 0.104 0.000 1.221 105 A HN 0.746 nan 8.150 nan 0.000 0.463 106 E N 1.682 121.845 120.200 -0.062 0.000 2.256 106 E HA 0.583 4.930 4.350 -0.004 0.000 0.268 106 E C -1.818 174.762 176.600 -0.034 0.000 0.877 106 E CA -0.391 55.991 56.400 -0.029 0.000 0.757 106 E CB 1.287 31.003 29.700 0.026 0.000 1.183 106 E HN 0.547 nan 8.360 nan 0.000 0.418 107 F N 2.747 122.687 119.950 -0.017 0.000 2.399 107 F HA 0.479 5.003 4.527 -0.004 0.000 0.334 107 F C -0.656 175.081 175.800 -0.104 0.000 1.097 107 F CA -0.393 57.605 58.000 -0.004 0.000 1.076 107 F CB 1.012 39.976 39.000 -0.060 0.000 1.162 107 F HN 0.421 nan 8.300 nan 0.000 0.495 108 W N 5.510 126.860 121.300 0.083 0.000 2.554 108 W HA 0.512 5.171 4.660 -0.001 0.000 0.324 108 W C -1.390 175.060 176.519 -0.115 0.000 1.018 108 W CA -0.585 56.739 57.345 -0.036 0.000 1.243 108 W CB 1.161 30.587 29.460 -0.057 0.000 1.345 108 W HN 0.005 nan 8.180 nan 0.000 0.441 109 I N 5.176 125.745 120.570 -0.002 0.000 2.354 109 I HA 0.156 4.324 4.170 -0.004 0.000 0.286 109 I C 0.175 176.223 176.117 -0.114 0.000 1.007 109 I CA -0.962 60.275 61.300 -0.106 0.000 1.167 109 I CB 0.816 38.710 38.000 -0.178 0.000 1.320 109 I HN 0.556 nan 8.210 nan 0.000 0.458 110 N N 5.250 123.854 118.700 -0.159 0.000 2.738 110 N HA -0.191 4.546 4.740 -0.004 0.000 0.249 110 N C 1.059 175.964 175.510 -1.008 0.000 1.047 110 N CA 1.077 53.827 53.050 -0.501 0.000 0.707 110 N CB -0.980 37.447 38.487 -0.100 0.000 0.937 110 N HN 1.111 nan 8.380 nan 0.000 0.545 111 G N -1.820 106.488 108.800 -0.819 0.000 2.155 111 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.257 111 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.257 111 G C 0.081 175.018 174.900 0.061 0.000 0.983 111 G CA 0.872 45.738 45.100 -0.390 0.000 0.676 111 G HN 0.550 nan 8.290 nan 0.000 0.528 112 T N 2.664 117.235 114.554 0.028 0.000 2.824 112 T HA 0.616 4.964 4.350 -0.004 0.000 0.282 112 T C -2.653 171.895 174.700 -0.252 0.000 0.993 112 T CA -0.954 61.111 62.100 -0.057 0.000 0.967 112 T CB 3.241 72.055 68.868 -0.090 0.000 0.960 112 T HN 0.131 nan 8.240 nan 0.000 0.441 113 P HA 0.400 nan 4.420 nan 0.000 0.290 113 P C -0.703 176.275 177.300 -0.536 0.000 1.276 113 P CA -0.542 61.897 63.100 -1.101 0.000 0.808 113 P CB 1.022 31.668 31.700 -1.756 0.000 0.966 114 L N 2.667 123.652 121.223 -0.396 0.000 2.416 114 L HA 0.384 4.722 4.340 -0.004 0.000 0.262 114 L C 0.760 177.527 176.870 -0.172 0.000 1.093 114 L CA -1.512 53.212 54.840 -0.194 0.000 0.801 114 L CB 0.841 42.857 42.059 -0.073 0.000 1.191 114 L HN 0.129 nan 8.230 nan 0.000 0.459 115 V N 1.185 121.039 119.914 -0.099 0.000 2.814 115 V HA -0.105 4.013 4.120 -0.004 0.000 0.307 115 V C 0.553 176.619 176.094 -0.047 0.000 1.089 115 V CA 0.151 62.406 62.300 -0.074 0.000 1.212 115 V CB -0.252 31.546 31.823 -0.042 0.000 0.912 115 V HN 0.642 nan 8.190 nan 0.000 0.497 116 K N 4.226 124.594 120.400 -0.053 0.000 2.237 116 K HA 0.427 4.744 4.320 -0.004 0.000 0.270 116 K C -0.341 176.257 176.600 -0.003 0.000 1.015 116 K CA -0.541 55.729 56.287 -0.029 0.000 0.949 116 K CB 0.610 33.086 32.500 -0.040 0.000 0.976 116 K HN 0.477 nan 8.250 nan 0.000 0.472 117 K N 0.691 121.103 120.400 0.019 0.000 2.435 117 K HA 0.394 4.712 4.320 -0.004 0.000 0.251 117 K C -0.367 176.256 176.600 0.039 0.000 0.954 117 K CA -0.846 55.458 56.287 0.028 0.000 0.820 117 K CB 2.249 34.776 32.500 0.046 0.000 1.292 117 K HN 0.815 nan 8.250 nan 0.000 0.436 118 G N 0.881 109.700 108.800 0.031 0.000 2.367 118 G HA2 0.657 4.614 3.960 -0.004 0.000 0.314 118 G HA3 0.657 4.614 3.960 -0.004 0.000 0.314 118 G C -1.316 173.619 174.900 0.059 0.000 1.130 118 G CA -0.358 44.771 45.100 0.048 0.000 0.864 118 G HN 0.386 nan 8.290 nan 0.000 0.486 119 L N 1.305 122.606 121.223 0.130 0.000 2.676 119 L HA 0.534 4.872 4.340 -0.004 0.000 0.262 119 L C 0.277 177.272 176.870 0.209 0.000 0.932 119 L CA -0.649 54.243 54.840 0.088 0.000 0.932 119 L CB 1.461 43.542 42.059 0.038 0.000 1.355 119 L HN 0.640 nan 8.230 nan 0.000 0.421 120 R N 2.780 123.301 120.500 0.036 0.000 3.267 120 R HA -0.207 4.130 4.340 -0.004 0.000 0.254 120 R C -0.141 176.361 176.300 0.337 0.000 0.993 120 R CA 1.056 57.212 56.100 0.094 0.000 0.670 120 R CB -1.304 28.962 30.300 -0.057 0.000 1.125 120 R HN 0.906 nan 8.270 nan 0.000 0.434 121 Q N 0.299 120.224 119.800 0.210 0.000 2.263 121 Q HA 0.199 4.536 4.340 -0.004 0.000 0.289 121 Q C 1.202 177.324 176.000 0.204 0.000 1.061 121 Q CA 1.496 57.403 55.803 0.174 0.000 0.927 121 Q CB 0.314 29.096 28.738 0.074 0.000 1.154 121 Q HN 0.527 nan 8.270 nan 0.000 0.378 122 G N 2.929 111.856 108.800 0.210 0.000 2.143 122 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.249 122 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.249 122 G C -0.612 174.504 174.900 0.360 0.000 0.981 122 G CA 0.262 45.494 45.100 0.220 0.000 0.665 122 G HN 0.695 nan 8.290 nan 0.000 0.528 123 Y N 0.589 121.095 120.300 0.344 0.000 2.354 123 Y HA 0.681 5.229 4.550 -0.003 0.000 0.322 123 Y C 0.208 176.412 175.900 0.506 0.000 1.253 123 Y CA -1.364 56.950 58.100 0.357 0.000 1.272 123 Y CB 0.736 39.352 38.460 0.260 0.000 1.255 123 Y HN 0.503 nan 8.280 nan 0.000 0.500 124 F N 1.990 121.690 119.950 -0.416 0.000 2.565 124 F HA 0.728 5.253 4.527 -0.004 0.000 0.313 124 F C -1.915 173.658 175.800 -0.379 0.000 1.091 124 F CA -1.443 56.462 58.000 -0.160 0.000 0.915 124 F CB 0.662 39.606 39.000 -0.093 0.000 1.208 124 F HN 0.174 nan 8.300 nan 0.000 0.453 125 V N 2.918 122.837 119.914 0.009 0.000 2.439 125 V HA 0.221 4.338 4.120 -0.004 0.000 0.282 125 V C 0.389 176.545 176.094 0.103 0.000 1.039 125 V CA -0.764 61.519 62.300 -0.030 0.000 0.913 125 V CB 0.976 32.833 31.823 0.057 0.000 0.983 125 V HN 0.756 nan 8.190 nan 0.000 0.460 126 E N 2.061 122.292 120.200 0.052 0.000 2.485 126 E HA 0.018 4.365 4.350 -0.004 0.000 0.266 126 E C 1.105 177.841 176.600 0.227 0.000 1.090 126 E CA 0.660 57.154 56.400 0.157 0.000 0.987 126 E CB 0.930 30.691 29.700 0.101 0.000 0.974 126 E HN 0.774 nan 8.360 nan 0.000 0.455 127 A N 4.005 126.937 122.820 0.187 0.000 1.830 127 A HA -0.200 4.118 4.320 -0.004 0.000 0.214 127 A C 0.728 178.382 177.584 0.117 0.000 1.218 127 A CA 1.244 53.377 52.037 0.159 0.000 0.628 127 A CB -0.341 18.732 19.000 0.122 0.000 0.860 127 A HN 0.644 nan 8.150 nan 0.000 0.454 128 Q N 1.170 121.005 119.800 0.058 0.000 2.423 128 Q HA 0.331 4.668 4.340 -0.004 0.000 0.235 128 Q C -2.367 173.590 176.000 -0.073 0.000 1.100 128 Q CA -1.794 54.011 55.803 0.004 0.000 0.908 128 Q CB 0.675 29.417 28.738 0.008 0.000 1.312 128 Q HN 0.509 nan 8.270 nan 0.000 0.497 129 P HA 0.216 nan 4.420 nan 0.000 0.285 129 P C -1.162 175.957 177.300 -0.303 0.000 1.269 129 P CA -0.734 62.137 63.100 -0.381 0.000 0.844 129 P CB 1.388 32.497 31.700 -0.986 0.000 1.094 130 K N 2.447 122.664 120.400 -0.305 0.000 2.347 130 K HA 0.393 4.711 4.320 -0.004 0.000 0.262 130 K C -0.481 175.949 176.600 -0.284 0.000 1.052 130 K CA -0.564 55.593 56.287 -0.216 0.000 0.946 130 K CB 0.016 32.422 32.500 -0.157 0.000 1.220 130 K HN 0.419 nan 8.250 nan 0.000 0.450 131 I N 4.459 124.871 120.570 -0.264 0.000 2.365 131 I HA 0.237 4.405 4.170 -0.004 0.000 0.291 131 I C -0.387 175.578 176.117 -0.253 0.000 1.004 131 I CA -1.050 60.052 61.300 -0.329 0.000 1.311 131 I CB 1.628 39.474 38.000 -0.256 0.000 1.401 131 I HN 0.224 nan 8.210 nan 0.000 0.491 132 V N 7.326 127.039 119.914 -0.335 0.000 2.656 132 V HA 0.493 4.611 4.120 -0.004 0.000 0.307 132 V C -0.200 175.762 176.094 -0.220 0.000 1.051 132 V CA -0.596 61.587 62.300 -0.195 0.000 0.893 132 V CB 2.302 34.023 31.823 -0.169 0.000 0.999 132 V HN 0.498 nan 8.190 nan 0.000 0.426 133 L N 3.168 124.353 121.223 -0.064 0.000 2.346 133 L HA 0.798 5.136 4.340 -0.004 0.000 0.274 133 L C 1.113 177.929 176.870 -0.090 0.000 1.007 133 L CA 0.243 55.046 54.840 -0.062 0.000 0.818 133 L CB 1.850 43.980 42.059 0.117 0.000 1.284 133 L HN 0.923 nan 8.230 nan 0.000 0.424 134 G N 1.425 109.975 108.800 -0.418 0.000 2.258 134 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.233 134 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.233 134 G C 0.027 174.813 174.900 -0.190 0.000 1.006 134 G CA -0.405 44.308 45.100 -0.645 0.000 0.620 134 G HN 0.463 nan 8.290 nan 0.000 0.511 135 Q N -0.114 119.626 119.800 -0.100 0.000 2.418 135 Q HA 0.472 4.810 4.340 -0.004 0.000 0.282 135 Q C -1.220 174.733 176.000 -0.078 0.000 1.044 135 Q CA -0.668 55.094 55.803 -0.068 0.000 0.813 135 Q CB 1.992 30.674 28.738 -0.094 0.000 1.428 135 Q HN 0.486 nan 8.270 nan 0.000 0.402 136 E N 1.863 122.037 120.200 -0.044 0.000 2.081 136 E HA 0.145 4.492 4.350 -0.004 0.000 0.281 136 E C -0.675 175.876 176.600 -0.082 0.000 0.986 136 E CA -0.219 56.155 56.400 -0.042 0.000 0.796 136 E CB 0.937 30.642 29.700 0.007 0.000 1.085 136 E HN 0.440 nan 8.360 nan 0.000 0.398 137 Q N 3.622 123.355 119.800 -0.111 0.000 2.330 137 Q HA -0.030 4.308 4.340 -0.004 0.000 0.279 137 Q C -0.988 174.959 176.000 -0.088 0.000 1.024 137 Q CA 0.530 56.260 55.803 -0.121 0.000 0.900 137 Q CB 0.690 29.345 28.738 -0.137 0.000 1.221 137 Q HN 0.417 nan 8.270 nan 0.000 0.396 138 D N 2.192 122.545 120.400 -0.078 0.000 2.586 138 D HA 0.075 4.713 4.640 -0.004 0.000 0.254 138 D C 0.200 176.468 176.300 -0.053 0.000 1.248 138 D CA 0.145 54.120 54.000 -0.041 0.000 0.843 138 D CB 0.210 41.000 40.800 -0.017 0.000 1.332 138 D HN 0.582 nan 8.370 nan 0.000 0.523 139 S N 1.131 116.771 115.700 -0.100 0.000 2.440 139 S HA -0.211 4.257 4.470 -0.004 0.000 0.240 139 S C 1.050 175.421 174.600 -0.381 0.000 1.014 139 S CA 0.874 58.923 58.200 -0.251 0.000 0.980 139 S CB -0.422 62.574 63.200 -0.339 0.000 0.775 139 S HN 0.511 nan 8.310 nan 0.000 0.499 140 Y N 0.777 121.064 120.300 -0.021 0.000 2.720 140 Y HA 0.513 5.061 4.550 -0.004 0.000 0.268 140 Y C 1.893 177.791 175.900 -0.004 0.000 1.142 140 Y CA -0.366 57.725 58.100 -0.014 0.000 1.193 140 Y CB 0.489 38.940 38.460 -0.015 0.000 1.176 140 Y HN 0.358 nan 8.280 nan 0.000 0.542 141 G N -0.881 107.968 108.800 0.082 0.000 2.986 141 G HA2 0.256 4.213 3.960 -0.004 0.000 0.213 141 G HA3 0.256 4.213 3.960 -0.004 0.000 0.213 141 G C 1.563 176.514 174.900 0.085 0.000 1.156 141 G CA 0.253 45.403 45.100 0.083 0.000 0.763 141 G HN 0.485 nan 8.290 nan 0.000 0.547 142 G N 0.802 109.630 108.800 0.047 0.000 2.200 142 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.267 142 G HA3 -0.357 3.600 3.960 -0.004 0.000 0.267 142 G C 0.617 175.562 174.900 0.075 0.000 0.993 142 G CA 0.799 45.926 45.100 0.045 0.000 0.701 142 G HN 0.698 nan 8.290 nan 0.000 0.524 143 K N -2.782 117.661 120.400 0.071 0.000 3.150 143 K HA -0.259 4.058 4.320 -0.004 0.000 0.267 143 K C 0.857 177.547 176.600 0.151 0.000 1.028 143 K CA 0.868 57.199 56.287 0.074 0.000 0.753 143 K CB -1.350 31.176 32.500 0.045 0.000 1.288 143 K HN 0.607 nan 8.250 nan 0.000 0.473 144 F N 1.100 121.049 119.950 -0.001 0.000 2.274 144 F HA 0.112 4.637 4.527 -0.004 0.000 0.288 144 F C 0.953 176.757 175.800 0.007 0.000 1.069 144 F CA 0.435 58.438 58.000 0.004 0.000 1.343 144 F CB 0.236 39.239 39.000 0.005 0.000 1.089 144 F HN 0.080 nan 8.300 nan 0.000 0.517 145 D N 0.999 121.274 120.400 -0.208 0.000 2.383 145 D HA 0.090 4.728 4.640 -0.004 0.000 0.252 145 D C 1.074 177.271 176.300 -0.170 0.000 1.166 145 D CA 0.388 54.211 54.000 -0.295 0.000 0.879 145 D CB 0.687 41.411 40.800 -0.127 0.000 1.164 145 D HN 0.184 nan 8.370 nan 0.000 0.462 146 R N 1.558 121.947 120.500 -0.185 0.000 2.307 146 R HA -0.013 4.324 4.340 -0.004 0.000 0.200 146 R C 1.726 177.991 176.300 -0.060 0.000 0.893 146 R CA 0.349 56.392 56.100 -0.095 0.000 1.042 146 R CB 0.207 30.452 30.300 -0.092 0.000 1.059 146 R HN 0.539 nan 8.270 nan 0.000 0.530 147 S N 0.335 115.993 115.700 -0.070 0.000 2.520 147 S HA -0.157 4.310 4.470 -0.004 0.000 0.249 147 S C 1.083 175.700 174.600 0.028 0.000 0.983 147 S CA 0.972 59.156 58.200 -0.026 0.000 0.958 147 S CB -0.038 63.143 63.200 -0.033 0.000 0.750 147 S HN 0.388 nan 8.310 nan 0.000 0.527 148 Q N 1.035 120.861 119.800 0.043 0.000 2.086 148 Q HA 0.228 4.565 4.340 -0.004 0.000 0.220 148 Q C -0.212 175.852 176.000 0.107 0.000 0.792 148 Q CA -0.127 55.741 55.803 0.108 0.000 1.062 148 Q CB 1.165 30.005 28.738 0.169 0.000 1.198 148 Q HN 0.651 nan 8.270 nan 0.000 0.466 149 S N 0.058 115.788 115.700 0.050 0.000 2.603 149 S HA 0.389 4.857 4.470 -0.004 0.000 0.268 149 S C -0.392 174.223 174.600 0.025 0.000 1.317 149 S CA -0.664 57.553 58.200 0.028 0.000 1.012 149 S CB 0.844 64.041 63.200 -0.005 0.000 0.926 149 S HN 0.243 nan 8.310 nan 0.000 0.539 150 F N 1.771 121.594 119.950 -0.210 0.000 2.408 150 F HA 0.629 5.153 4.527 -0.005 0.000 0.344 150 F C -0.879 174.730 175.800 -0.318 0.000 1.112 150 F CA -1.010 56.788 58.000 -0.338 0.000 1.096 150 F CB 0.995 39.768 39.000 -0.379 0.000 1.129 150 F HN 0.420 nan 8.300 nan 0.000 0.486 151 V N 6.203 125.453 119.914 -1.107 0.000 2.482 151 V HA 0.884 5.002 4.120 -0.004 0.000 0.295 151 V C 0.032 175.434 176.094 -1.153 0.000 1.026 151 V CA 0.131 61.942 62.300 -0.815 0.000 0.856 151 V CB 0.647 32.207 31.823 -0.438 0.000 1.001 151 V HN 1.206 nan 8.190 nan 0.000 0.424 152 G N 4.745 113.010 108.800 -0.893 0.000 2.398 152 G HA2 0.298 4.256 3.960 -0.004 0.000 0.251 152 G HA3 0.298 4.256 3.960 -0.004 0.000 0.251 152 G C -1.556 173.322 174.900 -0.035 0.000 1.277 152 G CA -0.639 44.104 45.100 -0.596 0.000 0.927 152 G HN 0.528 nan 8.290 nan 0.000 0.477 153 E N -0.681 119.675 120.200 0.261 0.000 2.266 153 E HA 0.724 5.072 4.350 -0.004 0.000 0.268 153 E C -1.007 176.039 176.600 0.744 0.000 0.879 153 E CA -0.644 56.090 56.400 0.557 0.000 0.762 153 E CB 2.860 32.909 29.700 0.581 0.000 1.199 153 E HN 0.418 nan 8.360 nan 0.000 0.422 154 I N 1.158 122.149 120.570 0.701 0.000 2.686 154 I HA 0.671 4.839 4.170 -0.004 0.000 0.295 154 I C -0.133 176.160 176.117 0.293 0.000 1.114 154 I CA -0.510 61.096 61.300 0.511 0.000 1.038 154 I CB 2.298 40.522 38.000 0.373 0.000 1.238 154 I HN 0.689 nan 8.210 nan 0.000 0.420 155 G N 2.191 110.978 108.800 -0.021 0.000 2.550 155 G HA2 0.376 4.333 3.960 -0.004 0.000 0.293 155 G HA3 0.376 4.333 3.960 -0.004 0.000 0.293 155 G C -1.368 172.900 174.900 -1.053 0.000 1.402 155 G CA -0.491 44.124 45.100 -0.809 0.000 0.784 155 G HN 0.532 nan 8.290 nan 0.000 0.482 156 D N -1.084 118.143 120.400 -1.955 0.000 2.723 156 D HA -0.157 4.481 4.640 -0.004 0.000 0.236 156 D C 0.163 176.131 176.300 -0.553 0.000 1.138 156 D CA 0.974 54.373 54.000 -1.001 0.000 0.676 156 D CB -0.726 39.956 40.800 -0.197 0.000 1.069 156 D HN 0.442 nan 8.370 nan 0.000 0.430 157 L N 0.644 121.393 121.223 -0.791 0.000 2.290 157 L HA 0.340 4.677 4.340 -0.004 0.000 0.284 157 L C -0.626 176.043 176.870 -0.335 0.000 1.078 157 L CA -0.330 54.414 54.840 -0.159 0.000 0.815 157 L CB 0.373 42.508 42.059 0.127 0.000 1.162 157 L HN -0.056 nan 8.230 nan 0.000 0.435 158 Y N 5.002 125.295 120.300 -0.011 0.000 2.470 158 Y HA 0.527 5.074 4.550 -0.004 0.000 0.341 158 Y C -0.273 175.377 175.900 -0.416 0.000 1.021 158 Y CA -0.686 57.213 58.100 -0.334 0.000 1.025 158 Y CB 2.094 40.133 38.460 -0.701 0.000 1.266 158 Y HN 0.467 nan 8.280 nan 0.000 0.448 159 M N 4.009 123.430 119.600 -0.299 0.000 2.213 159 M HA 0.438 4.916 4.480 -0.004 0.000 0.286 159 M C -2.162 174.113 176.300 -0.041 0.000 1.008 159 M CA -0.300 54.980 55.300 -0.032 0.000 0.937 159 M CB 1.755 34.430 32.600 0.124 0.000 1.600 159 M HN 0.716 nan 8.290 nan 0.000 0.450 160 W N 2.875 124.308 121.300 0.221 0.000 2.639 160 W HA 0.283 4.941 4.660 -0.004 0.000 0.347 160 W C 0.226 176.873 176.519 0.212 0.000 1.067 160 W CA -0.500 56.956 57.345 0.185 0.000 1.218 160 W CB 1.421 30.959 29.460 0.130 0.000 1.393 160 W HN 0.675 nan 8.180 nan 0.000 0.557 161 D N -0.313 120.333 120.400 0.410 0.000 2.325 161 D HA -0.016 4.622 4.640 -0.004 0.000 0.234 161 D C 0.311 176.770 176.300 0.264 0.000 1.122 161 D CA 0.096 54.297 54.000 0.334 0.000 0.850 161 D CB -0.133 40.821 40.800 0.256 0.000 0.921 161 D HN 0.116 nan 8.370 nan 0.000 0.513 162 S N -1.444 114.401 115.700 0.242 0.000 2.632 162 S HA 0.564 5.031 4.470 -0.004 0.000 0.289 162 S C -0.426 174.180 174.600 0.011 0.000 1.115 162 S CA -0.975 57.282 58.200 0.095 0.000 0.889 162 S CB 1.915 65.144 63.200 0.049 0.000 1.116 162 S HN -0.084 nan 8.310 nan 0.000 0.486 163 V N 2.779 122.648 119.914 -0.075 0.000 2.387 163 V HA 0.223 4.341 4.120 -0.004 0.000 0.260 163 V C -0.109 175.871 176.094 -0.190 0.000 1.054 163 V CA -0.526 61.691 62.300 -0.139 0.000 0.967 163 V CB -0.263 31.468 31.823 -0.153 0.000 1.036 163 V HN 0.718 nan 8.190 nan 0.000 0.481 164 L N 9.725 130.776 121.223 -0.287 0.000 2.485 164 L HA 0.252 4.590 4.340 -0.004 0.000 0.275 164 L C -1.503 175.176 176.870 -0.318 0.000 1.207 164 L CA -0.769 53.830 54.840 -0.402 0.000 0.855 164 L CB 0.156 41.825 42.059 -0.651 0.000 1.114 164 L HN 0.454 nan 8.230 nan 0.000 0.485 165 P HA 0.207 nan 4.420 nan 0.000 0.278 165 P C -2.340 174.795 177.300 -0.274 0.000 1.238 165 P CA -1.601 61.374 63.100 -0.208 0.000 0.794 165 P CB 0.571 32.177 31.700 -0.157 0.000 0.955 166 P HA -0.296 nan 4.420 nan 0.000 0.225 166 P C 1.251 178.352 177.300 -0.332 0.000 1.154 166 P CA 2.057 64.969 63.100 -0.313 0.000 0.933 166 P CB -0.121 31.562 31.700 -0.027 0.000 0.790 167 E N -1.163 118.919 120.200 -0.197 0.000 2.070 167 E HA -0.205 4.143 4.350 -0.004 0.000 0.197 167 E C 1.795 178.270 176.600 -0.209 0.000 1.004 167 E CA 1.386 57.689 56.400 -0.162 0.000 0.805 167 E CB -1.146 28.486 29.700 -0.114 0.000 0.744 167 E HN 0.330 nan 8.360 nan 0.000 0.451 168 N N 0.212 118.752 118.700 -0.266 0.000 2.309 168 N HA -0.054 4.684 4.740 -0.004 0.000 0.182 168 N C 1.753 177.051 175.510 -0.353 0.000 1.018 168 N CA 0.792 53.659 53.050 -0.306 0.000 0.876 168 N CB -0.035 38.217 38.487 -0.391 0.000 0.972 168 N HN 0.247 nan 8.380 nan 0.000 0.434 169 I N 0.378 120.675 120.570 -0.455 0.000 2.353 169 I HA -0.181 3.986 4.170 -0.004 0.000 0.248 169 I C 2.104 178.050 176.117 -0.286 0.000 1.119 169 I CA 0.629 61.633 61.300 -0.493 0.000 1.417 169 I CB -0.075 37.332 38.000 -0.988 0.000 1.078 169 I HN 0.044 nan 8.210 nan 0.000 0.421 170 L N 0.468 121.534 121.223 -0.262 0.000 2.156 170 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 170 L C 2.751 179.603 176.870 -0.031 0.000 1.095 170 L CA 1.402 56.197 54.840 -0.076 0.000 0.770 170 L CB -0.162 41.864 42.059 -0.054 0.000 0.914 170 L HN 0.315 nan 8.230 nan 0.000 0.439 171 S N -1.020 114.625 115.700 -0.093 0.000 2.414 171 S HA -0.044 4.424 4.470 -0.004 0.000 0.227 171 S C 2.064 176.610 174.600 -0.089 0.000 1.022 171 S CA 0.569 58.717 58.200 -0.086 0.000 0.958 171 S CB -0.382 62.763 63.200 -0.093 0.000 0.797 171 S HN 0.347 nan 8.310 nan 0.000 0.493 172 A N 0.638 123.417 122.820 -0.068 0.000 1.969 172 A HA 0.040 4.357 4.320 -0.004 0.000 0.218 172 A C 2.010 179.533 177.584 -0.102 0.000 1.169 172 A CA 1.282 53.309 52.037 -0.015 0.000 0.635 172 A CB -1.022 18.061 19.000 0.139 0.000 0.810 172 A HN 0.669 nan 8.150 nan 0.000 0.445 173 Y N 0.545 120.638 120.300 -0.346 0.000 2.314 173 Y HA -0.059 4.489 4.550 -0.003 0.000 0.293 173 Y C 1.978 177.647 175.900 -0.385 0.000 1.129 173 Y CA 1.846 59.515 58.100 -0.718 0.000 1.201 173 Y CB -0.306 37.896 38.460 -0.430 0.000 0.999 173 Y HN 0.423 nan 8.280 nan 0.000 0.541 174 Q N -0.316 119.262 119.800 -0.370 0.000 2.444 174 Q HA 0.190 4.528 4.340 -0.004 0.000 0.206 174 Q C 1.223 177.070 176.000 -0.255 0.000 0.948 174 Q CA 0.553 56.138 55.803 -0.363 0.000 0.946 174 Q CB 0.156 28.776 28.738 -0.197 0.000 1.027 174 Q HN 0.693 nan 8.270 nan 0.000 0.513 175 G N 0.376 109.045 108.800 -0.218 0.000 2.157 175 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.239 175 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.239 175 G C 0.299 175.148 174.900 -0.084 0.000 0.982 175 G CA 0.258 45.278 45.100 -0.133 0.000 0.650 175 G HN 0.272 nan 8.290 nan 0.000 0.527 176 T N 3.002 117.500 114.554 -0.092 0.000 3.504 176 T HA 0.466 4.813 4.350 -0.004 0.000 0.286 176 T C -2.257 172.394 174.700 -0.081 0.000 1.530 176 T CA -0.546 61.511 62.100 -0.071 0.000 1.652 176 T CB 2.315 71.147 68.868 -0.061 0.000 0.895 176 T HN 0.332 nan 8.240 nan 0.000 0.674 177 P HA 0.325 nan 4.420 nan 0.000 0.274 177 P C -0.242 177.026 177.300 -0.053 0.000 1.237 177 P CA -0.555 62.459 63.100 -0.144 0.000 0.793 177 P CB 1.342 32.718 31.700 -0.539 0.000 0.977 178 L N 2.175 123.466 121.223 0.113 0.000 2.399 178 L HA 0.348 4.686 4.340 -0.004 0.000 0.266 178 L C -1.907 175.145 176.870 0.303 0.000 1.114 178 L CA -2.217 52.728 54.840 0.175 0.000 0.804 178 L CB 0.187 42.334 42.059 0.147 0.000 1.146 178 L HN 0.222 nan 8.230 nan 0.000 0.451 179 P HA 0.002 nan 4.420 nan 0.000 0.264 179 P C -1.203 176.251 177.300 0.258 0.000 1.183 179 P CA 0.156 63.370 63.100 0.191 0.000 0.763 179 P CB 0.559 32.345 31.700 0.144 0.000 0.807 180 A N 2.807 125.647 122.820 0.033 0.000 2.330 180 A HA 0.347 4.664 4.320 -0.004 0.000 0.313 180 A C 0.763 178.320 177.584 -0.045 0.000 1.124 180 A CA -0.623 51.242 52.037 -0.287 0.000 0.774 180 A CB 0.414 18.847 19.000 -0.946 0.000 1.198 180 A HN 0.614 nan 8.150 nan 0.000 0.465 181 N N 2.343 121.085 118.700 0.070 0.000 2.515 181 N HA -0.016 4.721 4.740 -0.004 0.000 0.185 181 N C 0.774 176.346 175.510 0.103 0.000 1.109 181 N CA 0.918 54.033 53.050 0.107 0.000 0.903 181 N CB -0.113 38.465 38.487 0.152 0.000 0.969 181 N HN 0.632 nan 8.380 nan 0.000 0.450 182 I N -1.199 119.424 120.570 0.087 0.000 2.900 182 I HA 0.141 4.309 4.170 -0.004 0.000 0.251 182 I C -0.355 175.821 176.117 0.099 0.000 1.102 182 I CA 0.275 61.648 61.300 0.122 0.000 1.457 182 I CB 0.283 38.389 38.000 0.176 0.000 1.285 182 I HN 0.045 nan 8.210 nan 0.000 0.459 183 L N 1.419 122.673 121.223 0.052 0.000 2.491 183 L HA 0.406 4.743 4.340 -0.004 0.000 0.267 183 L C -1.049 175.804 176.870 -0.029 0.000 0.971 183 L CA -0.248 54.625 54.840 0.056 0.000 0.857 183 L CB 1.154 43.290 42.059 0.129 0.000 1.226 183 L HN -0.020 nan 8.230 nan 0.000 0.408 184 D N 1.690 122.082 120.400 -0.014 0.000 2.163 184 D HA 0.096 4.733 4.640 -0.004 0.000 0.248 184 D C 0.362 176.584 176.300 -0.130 0.000 1.035 184 D CA -0.365 53.622 54.000 -0.022 0.000 0.872 184 D CB 1.581 42.423 40.800 0.070 0.000 1.183 184 D HN 0.589 nan 8.370 nan 0.000 0.445 185 W N 3.129 123.989 121.300 -0.734 0.000 2.518 185 W HA -0.049 4.609 4.660 -0.003 0.000 0.273 185 W C 0.810 177.190 176.519 -0.231 0.000 1.247 185 W CA 0.436 57.452 57.345 -0.549 0.000 1.288 185 W CB 0.483 29.438 29.460 -0.841 0.000 1.107 185 W HN 0.550 nan 8.180 nan 0.000 0.586 186 Q N -0.006 119.807 119.800 0.022 0.000 2.444 186 Q HA 0.124 4.461 4.340 -0.004 0.000 0.206 186 Q C 0.360 176.285 176.000 -0.124 0.000 0.948 186 Q CA 0.436 56.232 55.803 -0.012 0.000 0.946 186 Q CB 0.367 29.183 28.738 0.129 0.000 1.027 186 Q HN 0.103 nan 8.270 nan 0.000 0.513 187 A N 0.807 123.536 122.820 -0.152 0.000 3.464 187 A HA 0.323 4.640 4.320 -0.004 0.000 0.243 187 A C -1.312 176.223 177.584 -0.081 0.000 1.100 187 A CA -0.519 51.373 52.037 -0.242 0.000 0.957 187 A CB 0.181 18.997 19.000 -0.306 0.000 1.340 187 A HN 0.181 nan 8.150 nan 0.000 0.645 188 L N 0.926 122.106 121.223 -0.073 0.000 2.307 188 L HA 0.566 4.904 4.340 -0.004 0.000 0.282 188 L C -0.598 176.391 176.870 0.199 0.000 1.051 188 L CA -0.113 54.742 54.840 0.025 0.000 0.804 188 L CB 1.188 43.153 42.059 -0.156 0.000 1.197 188 L HN 0.465 nan 8.230 nan 0.000 0.431 189 N N 4.037 122.859 118.700 0.203 0.000 2.479 189 N HA 0.386 5.123 4.740 -0.004 0.000 0.261 189 N C -1.491 174.125 175.510 0.176 0.000 0.979 189 N CA -0.183 52.947 53.050 0.134 0.000 0.930 189 N CB 1.597 40.120 38.487 0.061 0.000 1.172 189 N HN 0.546 nan 8.380 nan 0.000 0.499 190 Y N -0.360 119.941 120.300 0.002 0.000 2.805 190 Y HA 0.671 5.219 4.550 -0.004 0.000 0.323 190 Y C -0.994 174.879 175.900 -0.045 0.000 1.279 190 Y CA -1.202 56.891 58.100 -0.013 0.000 1.103 190 Y CB 1.190 39.662 38.460 0.020 0.000 1.324 190 Y HN 0.152 nan 8.280 nan 0.000 0.498 191 E N 1.101 121.307 120.200 0.010 0.000 2.274 191 E HA 0.470 4.817 4.350 -0.004 0.000 0.269 191 E C -1.577 174.987 176.600 -0.060 0.000 0.891 191 E CA -0.536 55.808 56.400 -0.093 0.000 0.784 191 E CB 2.747 32.395 29.700 -0.087 0.000 1.225 191 E HN 0.552 nan 8.360 nan 0.000 0.412 192 I N 3.248 123.781 120.570 -0.063 0.000 2.365 192 I HA 0.324 4.491 4.170 -0.004 0.000 0.291 192 I C -0.104 175.908 176.117 -0.174 0.000 1.004 192 I CA -0.562 60.661 61.300 -0.129 0.000 1.311 192 I CB 0.487 38.455 38.000 -0.052 0.000 1.401 192 I HN 0.227 nan 8.210 nan 0.000 0.491 193 R N 4.323 124.652 120.500 -0.285 0.000 2.621 193 R HA 0.628 4.965 4.340 -0.004 0.000 0.292 193 R C 0.143 176.345 176.300 -0.164 0.000 0.969 193 R CA -0.433 55.494 56.100 -0.289 0.000 0.887 193 R CB 1.468 31.390 30.300 -0.630 0.000 1.180 193 R HN 0.872 nan 8.270 nan 0.000 0.450 194 G N 1.725 110.497 108.800 -0.046 0.000 2.601 194 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.261 194 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.261 194 G C -1.003 173.963 174.900 0.111 0.000 1.289 194 G CA 0.021 45.151 45.100 0.049 0.000 0.920 194 G HN 0.549 nan 8.290 nan 0.000 0.571 195 Y N 1.084 121.382 120.300 -0.004 0.000 2.585 195 Y HA 0.532 5.080 4.550 -0.004 0.000 0.354 195 Y C 0.479 176.358 175.900 -0.035 0.000 1.024 195 Y CA -0.515 57.579 58.100 -0.009 0.000 1.321 195 Y CB 0.352 38.820 38.460 0.014 0.000 1.151 195 Y HN 1.252 nan 8.280 nan 0.000 0.525 196 V N 7.727 127.553 119.914 -0.147 0.000 2.817 196 V HA 0.569 4.686 4.120 -0.004 0.000 0.303 196 V C -1.892 174.071 176.094 -0.218 0.000 1.151 196 V CA -0.790 61.283 62.300 -0.378 0.000 0.929 196 V CB 1.701 33.166 31.823 -0.595 0.000 1.030 196 V HN 0.435 nan 8.190 nan 0.000 0.427 197 I N 6.265 126.711 120.570 -0.206 0.000 2.648 197 I HA 0.549 4.717 4.170 -0.004 0.000 0.304 197 I C 0.005 176.142 176.117 0.033 0.000 1.009 197 I CA -0.895 60.374 61.300 -0.051 0.000 1.114 197 I CB 1.956 39.923 38.000 -0.055 0.000 1.293 197 I HN 0.568 nan 8.210 nan 0.000 0.449 198 I N 4.826 125.434 120.570 0.063 0.000 2.321 198 I HA 0.356 4.523 4.170 -0.004 0.000 0.291 198 I C 0.113 176.238 176.117 0.014 0.000 0.998 198 I CA -0.435 60.886 61.300 0.034 0.000 1.227 198 I CB 0.905 38.912 38.000 0.012 0.000 1.368 198 I HN 0.445 nan 8.210 nan 0.000 0.466 199 K N 6.149 126.556 120.400 0.013 0.000 2.509 199 K HA 0.524 4.842 4.320 -0.004 0.000 0.266 199 K C -2.748 173.858 176.600 0.010 0.000 0.987 199 K CA -1.865 54.435 56.287 0.022 0.000 0.868 199 K CB 2.274 34.804 32.500 0.050 0.000 1.421 199 K HN 0.136 nan 8.250 nan 0.000 0.444 200 P HA 0.023 nan 4.420 nan 0.000 0.269 200 P C -0.764 176.504 177.300 -0.054 0.000 1.215 200 P CA -0.295 62.790 63.100 -0.025 0.000 0.780 200 P CB 0.490 32.180 31.700 -0.017 0.000 0.898 201 L N 4.203 125.339 121.223 -0.144 0.000 2.282 201 L HA 0.115 4.453 4.340 -0.004 0.000 0.287 201 L C 0.920 177.600 176.870 -0.316 0.000 1.075 201 L CA -0.271 54.355 54.840 -0.356 0.000 0.839 201 L CB 0.467 42.237 42.059 -0.481 0.000 1.219 201 L HN 0.213 nan 8.230 nan 0.000 0.434 202 V N 2.672 122.466 119.914 -0.200 0.000 3.650 202 V HA 0.036 4.154 4.120 -0.004 0.000 0.271 202 V C 1.086 177.185 176.094 0.009 0.000 1.281 202 V CA -0.156 62.115 62.300 -0.049 0.000 1.120 202 V CB -0.257 31.611 31.823 0.076 0.000 0.856 202 V HN 0.841 nan 8.190 nan 0.000 0.443 203 W N 2.419 123.724 121.300 0.007 0.000 3.314 203 W HA 0.611 5.269 4.660 -0.004 0.000 0.419 203 W C 0.455 176.930 176.519 -0.074 0.000 1.021 203 W CA -0.684 56.625 57.345 -0.061 0.000 1.935 203 W CB -1.806 27.555 29.460 -0.165 0.000 1.008 203 W HN 0.263 nan 8.180 nan 0.000 0.803 204 V N 0.000 119.837 119.914 -0.129 0.000 2.409 204 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 204 V CA 0.000 62.216 62.300 -0.141 0.000 1.235 204 V CB 0.000 31.783 31.823 -0.066 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556