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 3m24_1_C DATA FIRST_RESID 0 DATA SEQUENCE MSEELIKENM HMKLYMEGTV DNHHFKCTSE GEGKPYEGTQ TMRIKVVEGG DATA SEQUENCE PLPFAFDILA TSFXXXSKTF INHTQGIPDF FKQSFPEGFT WERVTTYEDG DATA SEQUENCE GVLTATQDTS LQDGCLIYNV KIRGVNFTSN GPVMQKKTLG WEAFTETLYP DATA SEQUENCE ADGGLEGRND MALKLVGGSH LIANIKTTYR SKKPAKNLKM PGVYYVDYRL DATA SEQUENCE ERIKEANNET YVEQHEVAVA RYCDLPSKL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.323 176.300 0.039 0.000 1.140 0 M CA 0.000 55.314 55.300 0.023 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 S N 0.705 116.435 115.700 0.050 0.000 2.365 1 S HA -0.189 4.281 4.470 0.000 0.000 0.225 1 S C 1.314 175.970 174.600 0.094 0.000 1.039 1 S CA 2.448 60.696 58.200 0.081 0.000 1.033 1 S CB -0.289 62.962 63.200 0.085 0.000 0.887 1 S HN 0.589 nan 8.310 nan 0.000 0.447 2 E N 0.787 121.022 120.200 0.059 0.000 2.187 2 E HA -0.191 4.160 4.350 0.000 0.000 0.199 2 E C 1.986 178.600 176.600 0.023 0.000 1.004 2 E CA 1.611 58.024 56.400 0.022 0.000 0.813 2 E CB -0.160 29.523 29.700 -0.028 0.000 0.736 2 E HN 0.656 nan 8.360 nan 0.000 0.468 3 E N -0.432 119.780 120.200 0.020 0.000 2.166 3 E HA 0.038 4.388 4.350 0.000 0.000 0.192 3 E C 1.779 178.379 176.600 0.001 0.000 0.967 3 E CA 0.132 56.536 56.400 0.007 0.000 0.840 3 E CB 0.203 29.906 29.700 0.006 0.000 0.795 3 E HN 0.168 nan 8.360 nan 0.000 0.470 4 L N 0.687 121.912 121.223 0.004 0.000 2.068 4 L HA 0.020 4.361 4.340 0.000 0.000 0.204 4 L C 0.639 177.448 176.870 -0.102 0.000 1.076 4 L CA 0.412 55.230 54.840 -0.036 0.000 0.753 4 L CB 0.102 42.159 42.059 -0.004 0.000 0.910 4 L HN 0.118 nan 8.230 nan 0.000 0.439 5 I N 1.493 122.021 120.570 -0.069 0.000 2.287 5 I HA 0.177 4.347 4.170 0.000 0.000 0.290 5 I C 0.142 176.313 176.117 0.089 0.000 1.069 5 I CA -0.283 60.954 61.300 -0.106 0.000 1.237 5 I CB 0.489 38.382 38.000 -0.179 0.000 1.418 5 I HN 0.092 nan 8.210 nan 0.000 0.481 6 K N 4.039 124.455 120.400 0.027 0.000 2.318 6 K HA 0.173 4.493 4.320 0.000 0.000 0.243 6 K C 0.973 177.683 176.600 0.182 0.000 1.047 6 K CA -0.498 55.838 56.287 0.082 0.000 0.937 6 K CB 1.062 33.562 32.500 -0.001 0.000 1.225 6 K HN 0.261 nan 8.250 nan 0.000 0.506 7 E N 0.508 120.788 120.200 0.133 0.000 2.152 7 E HA -0.046 4.304 4.350 0.000 0.000 0.192 7 E C -0.330 176.348 176.600 0.129 0.000 0.983 7 E CA 1.087 57.589 56.400 0.171 0.000 0.818 7 E CB 0.240 29.986 29.700 0.075 0.000 0.758 7 E HN 0.320 nan 8.360 nan 0.000 0.467 8 N N 0.095 118.832 118.700 0.060 0.000 2.314 8 N HA 0.251 4.991 4.740 0.000 0.000 0.294 8 N C -0.931 174.561 175.510 -0.030 0.000 1.029 8 N CA -0.367 52.707 53.050 0.040 0.000 0.845 8 N CB 1.598 40.087 38.487 0.004 0.000 1.321 8 N HN -0.039 nan 8.380 nan 0.000 0.481 9 M N 1.453 121.075 119.600 0.037 0.000 2.446 9 M HA 0.321 4.801 4.480 0.000 0.000 0.294 9 M C -0.426 175.951 176.300 0.129 0.000 1.158 9 M CA -0.471 54.831 55.300 0.004 0.000 0.899 9 M CB 1.553 34.144 32.600 -0.014 0.000 1.687 9 M HN 0.468 nan 8.290 nan 0.000 0.455 10 H N 2.611 121.749 119.070 0.113 0.000 2.495 10 H HA 0.813 5.370 4.556 0.000 0.000 0.350 10 H C -0.167 175.196 175.328 0.060 0.000 1.202 10 H CA -0.728 55.367 56.048 0.078 0.000 1.322 10 H CB 1.616 31.396 29.762 0.030 0.000 1.544 10 H HN 0.609 nan 8.280 nan 0.000 0.565 11 M N 0.254 119.935 119.600 0.136 0.000 2.484 11 M HA 0.518 4.998 4.480 0.000 0.000 0.289 11 M C -1.637 174.597 176.300 -0.110 0.000 1.206 11 M CA -1.010 54.255 55.300 -0.060 0.000 0.892 11 M CB 2.878 35.420 32.600 -0.097 0.000 1.712 11 M HN 0.348 nan 8.290 nan 0.000 0.462 12 K N 2.067 122.343 120.400 -0.206 0.000 2.378 12 K HA 0.822 5.142 4.320 0.000 0.000 0.252 12 K C -2.208 174.232 176.600 -0.266 0.000 0.931 12 K CA -0.714 55.447 56.287 -0.209 0.000 0.794 12 K CB 2.926 35.325 32.500 -0.168 0.000 1.181 12 K HN 0.862 nan 8.250 nan 0.000 0.425 13 L N 3.786 124.849 121.223 -0.266 0.000 2.408 13 L HA 0.556 4.896 4.340 0.000 0.000 0.268 13 L C -1.858 174.805 176.870 -0.345 0.000 0.986 13 L CA -0.647 54.129 54.840 -0.106 0.000 0.820 13 L CB 1.213 43.413 42.059 0.235 0.000 1.303 13 L HN 0.646 nan 8.230 nan 0.000 0.411 14 Y N 5.242 125.617 120.300 0.124 0.000 2.341 14 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 14 Y C -0.064 175.867 175.900 0.053 0.000 0.965 14 Y CA -0.546 57.605 58.100 0.085 0.000 1.108 14 Y CB 1.961 40.447 38.460 0.044 0.000 1.180 14 Y HN 0.501 nan 8.280 nan 0.000 0.458 15 M N 4.752 124.459 119.600 0.178 0.000 2.327 15 M HA 0.509 4.989 4.480 0.000 0.000 0.298 15 M C -1.624 174.656 176.300 -0.033 0.000 1.065 15 M CA -0.280 55.054 55.300 0.058 0.000 0.916 15 M CB 2.249 34.884 32.600 0.057 0.000 1.630 15 M HN 0.890 nan 8.290 nan 0.000 0.442 16 E N 3.474 123.560 120.200 -0.190 0.000 2.413 16 E HA 0.919 5.269 4.350 0.000 0.000 0.277 16 E C -0.949 175.283 176.600 -0.614 0.000 0.958 16 E CA -0.961 55.153 56.400 -0.477 0.000 0.779 16 E CB 2.409 31.949 29.700 -0.267 0.000 1.278 16 E HN 0.880 nan 8.360 nan 0.000 0.456 17 G N 0.363 108.540 108.800 -1.040 0.000 2.399 17 G HA2 0.453 4.413 3.960 0.000 0.000 0.256 17 G HA3 0.453 4.413 3.960 0.000 0.000 0.256 17 G C -1.174 173.418 174.900 -0.514 0.000 1.236 17 G CA -0.104 44.648 45.100 -0.580 0.000 0.914 17 G HN 1.091 nan 8.290 nan 0.000 0.482 18 T N -2.673 111.868 114.554 -0.022 0.000 2.933 18 T HA 0.678 5.028 4.350 0.000 0.000 0.305 18 T C -1.367 173.452 174.700 0.199 0.000 1.092 18 T CA -0.634 61.589 62.100 0.205 0.000 1.008 18 T CB 1.922 70.886 68.868 0.161 0.000 1.102 18 T HN 1.162 nan 8.240 nan 0.000 0.469 19 V N 3.712 123.698 119.914 0.119 0.000 2.444 19 V HA 0.445 4.566 4.120 0.000 0.000 0.294 19 V C 0.240 176.311 176.094 -0.038 0.000 1.022 19 V CA -0.051 62.119 62.300 -0.218 0.000 0.850 19 V CB 0.770 31.926 31.823 -1.113 0.000 0.992 19 V HN 1.177 nan 8.190 nan 0.000 0.426 20 D N 3.800 124.227 120.400 0.044 0.000 4.372 20 D HA -0.262 4.378 4.640 0.000 0.000 0.169 20 D C 1.086 177.455 176.300 0.115 0.000 0.680 20 D CA 2.332 56.393 54.000 0.102 0.000 1.152 20 D CB -0.604 40.260 40.800 0.106 0.000 0.585 20 D HN 0.837 nan 8.370 nan 0.000 0.493 21 N N 0.639 119.426 118.700 0.146 0.000 2.200 21 N HA 0.027 4.767 4.740 0.000 0.000 0.224 21 N C -0.390 175.243 175.510 0.206 0.000 1.179 21 N CA 0.061 53.199 53.050 0.148 0.000 0.877 21 N CB -0.204 38.351 38.487 0.114 0.000 1.072 21 N HN 0.484 nan 8.380 nan 0.000 0.519 22 H N 1.214 120.391 119.070 0.180 0.000 2.690 22 H HA 0.186 4.742 4.556 0.000 0.000 0.289 22 H C -0.297 175.244 175.328 0.355 0.000 1.089 22 H CA -0.350 55.850 56.048 0.254 0.000 1.299 22 H CB 0.108 30.042 29.762 0.286 0.000 1.405 22 H HN 0.142 nan 8.280 nan 0.000 0.463 23 H N 5.390 124.436 119.070 -0.041 0.000 2.690 23 H HA 0.195 4.751 4.556 0.000 0.000 0.365 23 H C -0.674 174.749 175.328 0.159 0.000 1.142 23 H CA 0.538 56.601 56.048 0.024 0.000 1.417 23 H CB 0.470 30.189 29.762 -0.072 0.000 1.446 23 H HN 0.643 nan 8.280 nan 0.000 0.599 24 F N 0.523 120.118 119.950 -0.593 0.000 2.741 24 F HA 0.559 5.086 4.527 0.000 0.000 0.313 24 F C -1.971 173.646 175.800 -0.305 0.000 1.153 24 F CA -1.156 56.705 58.000 -0.232 0.000 0.931 24 F CB 1.541 40.599 39.000 0.098 0.000 1.335 24 F HN 0.360 nan 8.300 nan 0.000 0.460 25 K N 1.501 121.943 120.400 0.070 0.000 2.535 25 K HA 0.693 5.014 4.320 0.000 0.000 0.251 25 K C -2.132 174.626 176.600 0.263 0.000 0.942 25 K CA -0.453 55.857 56.287 0.039 0.000 0.798 25 K CB 2.182 34.709 32.500 0.045 0.000 1.267 25 K HN 0.945 nan 8.250 nan 0.000 0.434 26 C N 1.510 120.982 119.300 0.287 0.000 2.614 26 C HA 0.733 5.193 4.460 0.000 0.000 0.320 26 C C -0.151 174.993 174.990 0.256 0.000 1.200 26 C CA -0.581 58.641 59.018 0.341 0.000 1.700 26 C CB 1.512 29.580 27.740 0.547 0.000 2.275 26 C HN 0.891 nan 8.230 nan 0.000 0.492 27 T N -0.452 114.223 114.554 0.202 0.000 2.907 27 T HA 0.888 5.239 4.350 0.000 0.000 0.292 27 T C -0.666 174.084 174.700 0.084 0.000 1.043 27 T CA -0.390 61.767 62.100 0.094 0.000 1.003 27 T CB 1.720 70.614 68.868 0.043 0.000 1.084 27 T HN 1.142 nan 8.240 nan 0.000 0.483 28 S N 0.527 116.234 115.700 0.012 0.000 2.570 28 S HA 0.791 5.261 4.470 0.000 0.000 0.270 28 S C -1.702 172.870 174.600 -0.045 0.000 1.149 28 S CA -0.996 57.209 58.200 0.008 0.000 0.837 28 S CB 1.939 65.185 63.200 0.077 0.000 1.124 28 S HN 1.174 nan 8.310 nan 0.000 0.465 29 E N 0.345 120.521 120.200 -0.039 0.000 2.383 29 E HA 0.907 5.257 4.350 0.000 0.000 0.275 29 E C 0.002 176.580 176.600 -0.037 0.000 0.918 29 E CA -0.817 55.552 56.400 -0.052 0.000 0.764 29 E CB 1.332 30.992 29.700 -0.065 0.000 1.252 29 E HN 1.177 nan 8.360 nan 0.000 0.449 30 G N 0.218 108.999 108.800 -0.033 0.000 2.494 30 G HA2 0.572 4.532 3.960 0.000 0.000 0.308 30 G HA3 0.572 4.532 3.960 0.000 0.000 0.308 30 G C -1.616 173.308 174.900 0.039 0.000 1.263 30 G CA -0.403 44.687 45.100 -0.017 0.000 0.840 30 G HN 0.828 nan 8.290 nan 0.000 0.479 31 E N -1.090 119.138 120.200 0.046 0.000 2.423 31 E HA 0.715 5.065 4.350 0.000 0.000 0.280 31 E C -0.368 176.252 176.600 0.032 0.000 1.030 31 E CA -0.309 56.185 56.400 0.157 0.000 0.812 31 E CB 1.391 31.295 29.700 0.340 0.000 1.313 31 E HN 1.917 nan 8.360 nan 0.000 0.456 32 G N 0.156 109.066 108.800 0.184 0.000 2.548 32 G HA2 0.488 4.448 3.960 0.000 0.000 0.301 32 G HA3 0.488 4.448 3.960 0.000 0.000 0.301 32 G C -1.567 173.581 174.900 0.413 0.000 1.349 32 G CA -0.947 44.280 45.100 0.212 0.000 0.792 32 G HN 0.287 nan 8.290 nan 0.000 0.481 33 K N 1.214 121.834 120.400 0.366 0.000 2.473 33 K HA 0.296 4.616 4.320 0.000 0.000 0.246 33 K C -2.119 174.618 176.600 0.229 0.000 1.011 33 K CA -1.569 54.871 56.287 0.256 0.000 0.984 33 K CB 2.915 35.526 32.500 0.185 0.000 1.250 33 K HN 0.040 nan 8.250 nan 0.000 0.454 34 P HA -0.134 nan 4.420 nan 0.000 0.218 34 P C 0.433 177.565 177.300 -0.280 0.000 1.149 34 P CA 1.215 64.109 63.100 -0.342 0.000 0.817 34 P CB 0.097 31.315 31.700 -0.802 0.000 0.785 35 Y N -0.980 119.332 120.300 0.019 0.000 2.500 35 Y HA 0.093 4.643 4.550 0.000 0.000 0.270 35 Y C 1.973 177.896 175.900 0.039 0.000 1.134 35 Y CA 0.525 58.642 58.100 0.028 0.000 1.293 35 Y CB -0.234 38.232 38.460 0.009 0.000 1.063 35 Y HN 0.029 nan 8.280 nan 0.000 0.534 36 E N -0.853 119.452 120.200 0.174 0.000 2.460 36 E HA 0.178 4.528 4.350 0.000 0.000 0.200 36 E C 1.269 177.919 176.600 0.083 0.000 1.011 36 E CA 0.422 56.894 56.400 0.120 0.000 0.912 36 E CB 0.505 30.276 29.700 0.119 0.000 0.953 36 E HN 0.391 nan 8.360 nan 0.000 0.494 37 G N 2.588 111.444 108.800 0.092 0.000 2.182 37 G HA2 -0.262 3.699 3.960 0.000 0.000 0.248 37 G HA3 -0.262 3.699 3.960 0.000 0.000 0.248 37 G C 0.233 175.166 174.900 0.056 0.000 1.042 37 G CA 0.596 45.733 45.100 0.063 0.000 0.775 37 G HN 0.304 nan 8.290 nan 0.000 0.501 38 T N -2.583 112.032 114.554 0.100 0.000 2.887 38 T HA 0.816 5.166 4.350 0.000 0.000 0.288 38 T C -0.583 174.101 174.700 -0.026 0.000 1.021 38 T CA 0.145 62.251 62.100 0.010 0.000 1.000 38 T CB 2.539 71.462 68.868 0.092 0.000 1.034 38 T HN 1.353 nan 8.240 nan 0.000 0.467 39 Q N 0.217 119.869 119.800 -0.245 0.000 2.527 39 Q HA 0.634 4.974 4.340 0.000 0.000 0.280 39 Q C -1.752 174.109 176.000 -0.232 0.000 0.977 39 Q CA -1.077 54.546 55.803 -0.300 0.000 0.837 39 Q CB 1.664 30.040 28.738 -0.603 0.000 1.454 39 Q HN 0.598 nan 8.270 nan 0.000 0.387 40 T N 1.685 116.175 114.554 -0.107 0.000 2.893 40 T HA 0.688 5.038 4.350 0.000 0.000 0.293 40 T C -1.257 173.420 174.700 -0.039 0.000 1.027 40 T CA -0.588 61.514 62.100 0.003 0.000 0.988 40 T CB 1.431 70.358 68.868 0.098 0.000 1.043 40 T HN 0.641 nan 8.240 nan 0.000 0.461 41 M N 2.615 122.195 119.600 -0.034 0.000 2.263 41 M HA 0.526 5.007 4.480 0.000 0.000 0.295 41 M C -1.314 174.914 176.300 -0.121 0.000 1.028 41 M CA -0.455 54.812 55.300 -0.055 0.000 0.921 41 M CB 1.674 34.258 32.600 -0.028 0.000 1.601 41 M HN 0.395 nan 8.290 nan 0.000 0.440 42 R N 5.340 125.765 120.500 -0.126 0.000 2.288 42 R HA 0.651 4.991 4.340 0.000 0.000 0.326 42 R C -1.414 174.725 176.300 -0.268 0.000 0.959 42 R CA -0.373 55.594 56.100 -0.223 0.000 0.834 42 R CB 0.922 31.203 30.300 -0.031 0.000 1.157 42 R HN 0.659 nan 8.270 nan 0.000 0.470 43 I N 2.662 122.938 120.570 -0.490 0.000 2.404 43 I HA 0.361 4.532 4.170 0.000 0.000 0.293 43 I C -0.174 175.769 176.117 -0.291 0.000 0.992 43 I CA -0.714 60.379 61.300 -0.345 0.000 1.149 43 I CB 1.786 39.499 38.000 -0.478 0.000 1.315 43 I HN 0.271 nan 8.210 nan 0.000 0.446 44 K N 4.980 125.361 120.400 -0.033 0.000 2.292 44 K HA 0.595 4.915 4.320 0.000 0.000 0.257 44 K C -1.174 175.505 176.600 0.131 0.000 0.940 44 K CA -0.862 55.468 56.287 0.072 0.000 0.811 44 K CB 2.814 35.395 32.500 0.135 0.000 1.120 44 K HN 0.264 nan 8.250 nan 0.000 0.428 45 V N 3.817 123.811 119.914 0.134 0.000 2.408 45 V HA 0.020 4.140 4.120 0.000 0.000 0.267 45 V C 1.046 177.233 176.094 0.154 0.000 1.047 45 V CA -0.177 62.234 62.300 0.185 0.000 0.937 45 V CB 0.974 32.893 31.823 0.160 0.000 0.999 45 V HN 0.763 nan 8.190 nan 0.000 0.472 46 V N 1.363 121.377 119.914 0.168 0.000 3.523 46 V HA 0.440 4.560 4.120 0.000 0.000 0.255 46 V C 0.526 176.698 176.094 0.130 0.000 1.226 46 V CA 0.399 62.779 62.300 0.134 0.000 1.092 46 V CB -0.006 31.893 31.823 0.127 0.000 0.817 46 V HN 0.781 nan 8.190 nan 0.000 0.458 47 E N 0.210 120.503 120.200 0.155 0.000 2.293 47 E HA 0.580 4.930 4.350 0.000 0.000 0.270 47 E C 0.475 177.192 176.600 0.195 0.000 0.879 47 E CA -0.404 56.087 56.400 0.152 0.000 0.756 47 E CB 1.803 31.592 29.700 0.148 0.000 1.208 47 E HN 0.396 nan 8.360 nan 0.000 0.428 48 G N 1.925 110.837 108.800 0.187 0.000 2.143 48 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 48 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 48 G C 0.415 175.532 174.900 0.362 0.000 0.991 48 G CA -0.066 45.197 45.100 0.271 0.000 0.689 48 G HN 0.708 nan 8.290 nan 0.000 0.522 49 G N 0.328 109.246 108.800 0.197 0.000 2.444 49 G HA2 0.673 4.633 3.960 0.000 0.000 0.268 49 G HA3 0.673 4.633 3.960 0.000 0.000 0.268 49 G C -1.188 173.758 174.900 0.077 0.000 1.203 49 G CA -0.411 44.751 45.100 0.104 0.000 0.835 49 G HN 0.332 nan 8.290 nan 0.000 0.543 50 P HA 0.287 nan 4.420 nan 0.000 0.278 50 P C -0.125 177.076 177.300 -0.164 0.000 1.238 50 P CA -0.523 62.540 63.100 -0.062 0.000 0.794 50 P CB 1.303 32.958 31.700 -0.075 0.000 0.955 51 L N 4.321 125.368 121.223 -0.294 0.000 2.455 51 L HA 0.114 4.454 4.340 0.000 0.000 0.272 51 L C -0.968 175.527 176.870 -0.626 0.000 1.174 51 L CA -1.319 53.136 54.840 -0.642 0.000 0.869 51 L CB 0.110 41.526 42.059 -1.073 0.000 1.130 51 L HN 0.317 nan 8.230 nan 0.000 0.474 52 P HA -0.027 nan 4.420 nan 0.000 0.245 52 P C -0.437 176.758 177.300 -0.175 0.000 1.212 52 P CA 0.574 63.483 63.100 -0.318 0.000 0.774 52 P CB -0.091 31.461 31.700 -0.246 0.000 0.999 53 F N -1.756 118.059 119.950 -0.225 0.000 2.593 53 F HA 0.813 5.340 4.527 0.000 0.000 0.320 53 F C -0.159 175.528 175.800 -0.188 0.000 1.060 53 F CA -2.509 55.355 58.000 -0.228 0.000 0.940 53 F CB 0.346 39.149 39.000 -0.328 0.000 1.268 53 F HN -0.216 nan 8.300 nan 0.000 0.475 54 A N 1.957 124.799 122.820 0.037 0.000 2.567 54 A HA 0.059 4.379 4.320 0.000 0.000 0.240 54 A C 0.650 178.286 177.584 0.087 0.000 1.053 54 A CA -0.094 51.951 52.037 0.014 0.000 0.755 54 A CB -0.678 18.311 19.000 -0.018 0.000 0.978 54 A HN 0.964 nan 8.150 nan 0.000 0.507 55 F N 1.687 121.591 119.950 -0.077 0.000 2.216 55 F HA -0.171 4.356 4.527 0.000 0.000 0.300 55 F C 1.641 177.514 175.800 0.122 0.000 1.085 55 F CA 2.255 60.247 58.000 -0.013 0.000 1.326 55 F CB 0.060 39.025 39.000 -0.059 0.000 1.027 55 F HN 0.727 nan 8.300 nan 0.000 0.497 56 D N 0.836 121.362 120.400 0.210 0.000 2.203 56 D HA -0.247 4.393 4.640 0.000 0.000 0.199 56 D C 2.197 178.733 176.300 0.393 0.000 0.997 56 D CA 1.996 56.142 54.000 0.244 0.000 0.863 56 D CB -0.548 40.227 40.800 -0.042 0.000 0.928 56 D HN 0.591 nan 8.370 nan 0.000 0.458 57 I N -2.457 118.242 120.570 0.214 0.000 3.001 57 I HA -0.056 4.114 4.170 0.000 0.000 0.268 57 I C 1.729 177.915 176.117 0.115 0.000 1.267 57 I CA 0.710 62.163 61.300 0.255 0.000 1.472 57 I CB -0.172 37.806 38.000 -0.036 0.000 1.089 57 I HN -0.110 nan 8.210 nan 0.000 0.468 58 L N 0.809 122.011 121.223 -0.035 0.000 2.554 58 L HA 0.326 4.666 4.340 0.000 0.000 0.225 58 L C 2.812 179.707 176.870 0.041 0.000 1.104 58 L CA 0.512 55.277 54.840 -0.125 0.000 0.866 58 L CB -0.285 41.560 42.059 -0.357 0.000 1.047 58 L HN 0.272 nan 8.230 nan 0.000 0.468 59 A N 0.728 123.646 122.820 0.163 0.000 1.933 59 A HA -0.209 4.111 4.320 0.000 0.000 0.218 59 A C 2.341 180.061 177.584 0.227 0.000 1.175 59 A CA 2.268 54.510 52.037 0.342 0.000 0.628 59 A CB -0.826 18.438 19.000 0.440 0.000 0.814 59 A HN 0.469 nan 8.150 nan 0.000 0.444 60 T N -3.611 110.949 114.554 0.010 0.000 3.160 60 T HA 0.075 4.425 4.350 0.000 0.000 0.257 60 T C 1.365 176.013 174.700 -0.087 0.000 1.147 60 T CA 1.296 63.303 62.100 -0.155 0.000 1.064 60 T CB -0.099 68.524 68.868 -0.409 0.000 0.949 60 T HN 0.205 nan 8.240 nan 0.000 0.526 61 S N 0.053 115.756 115.700 0.004 0.000 2.556 61 S HA 0.402 4.872 4.470 0.000 0.000 0.216 61 S C 0.080 174.667 174.600 -0.021 0.000 0.970 61 S CA -0.636 57.593 58.200 0.048 0.000 0.912 61 S CB -0.176 62.993 63.200 -0.052 0.000 0.790 61 S HN 0.504 nan 8.310 nan 0.000 0.504 67 K N 0.682 121.167 120.400 0.142 0.000 2.365 67 K HA 0.046 4.367 4.320 0.000 0.000 0.199 67 K C 1.656 178.211 176.600 -0.074 0.000 1.045 67 K CA 0.954 57.074 56.287 -0.279 0.000 0.962 67 K CB -0.731 30.894 32.500 -1.458 0.000 0.759 67 K HN 0.556 nan 8.250 nan 0.000 0.469 68 T N 0.950 115.676 114.554 0.287 0.000 2.881 68 T HA -0.056 4.294 4.350 0.000 0.000 0.270 68 T C 0.564 175.185 174.700 -0.131 0.000 1.068 68 T CA 0.801 62.990 62.100 0.149 0.000 1.131 68 T CB -0.219 68.722 68.868 0.120 0.000 0.871 68 T HN 0.084 nan 8.240 nan 0.000 0.479 69 F N 1.542 121.534 119.950 0.071 0.000 2.759 69 F HA 0.471 4.998 4.527 0.000 0.000 0.322 69 F C 0.064 175.855 175.800 -0.016 0.000 1.199 69 F CA -1.029 56.979 58.000 0.014 0.000 1.272 69 F CB -0.573 38.450 39.000 0.039 0.000 1.467 69 F HN 0.020 nan 8.300 nan 0.000 0.561 70 I N 0.790 121.423 120.570 0.105 0.000 2.436 70 I HA 0.202 4.373 4.170 0.000 0.000 0.289 70 I C -0.052 176.103 176.117 0.063 0.000 1.010 70 I CA -1.057 60.251 61.300 0.014 0.000 1.098 70 I CB 1.434 39.411 38.000 -0.038 0.000 1.266 70 I HN 0.020 nan 8.210 nan 0.000 0.434 71 N N 5.112 123.802 118.700 -0.017 0.000 2.406 71 N HA 0.002 4.742 4.740 0.000 0.000 0.265 71 N C -0.580 174.905 175.510 -0.043 0.000 1.203 71 N CA 0.189 53.254 53.050 0.025 0.000 0.945 71 N CB 0.089 38.583 38.487 0.011 0.000 1.165 71 N HN 0.376 nan 8.380 nan 0.000 0.485 72 H N 1.406 120.461 119.070 -0.024 0.000 3.008 72 H HA 0.153 4.709 4.556 0.000 0.000 0.268 72 H C 0.527 175.802 175.328 -0.089 0.000 1.323 72 H CA -0.218 55.781 56.048 -0.082 0.000 1.401 72 H CB 0.070 29.774 29.762 -0.097 0.000 1.556 72 H HN 0.540 nan 8.280 nan 0.000 0.502 73 T N -0.032 114.477 114.554 -0.075 0.000 2.754 73 T HA 0.084 4.434 4.350 0.000 0.000 0.286 73 T C 0.661 175.307 174.700 -0.090 0.000 0.997 73 T CA -0.857 61.209 62.100 -0.057 0.000 0.982 73 T CB 0.757 69.590 68.868 -0.059 0.000 1.027 73 T HN 0.788 nan 8.240 nan 0.000 0.529 74 Q N -0.428 119.353 119.800 -0.031 0.000 2.480 74 Q HA -0.211 4.130 4.340 0.000 0.000 0.265 74 Q C 1.021 177.045 176.000 0.039 0.000 1.072 74 Q CA 0.730 56.543 55.803 0.017 0.000 1.018 74 Q CB -2.190 26.570 28.738 0.036 0.000 1.433 74 Q HN 1.683 nan 8.270 nan 0.000 0.513 75 G N 0.064 108.870 108.800 0.011 0.000 2.187 75 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 75 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 75 G C 0.234 175.127 174.900 -0.011 0.000 1.000 75 G CA 0.419 45.531 45.100 0.019 0.000 0.718 75 G HN 0.517 nan 8.290 nan 0.000 0.519 76 I N 1.784 122.287 120.570 -0.112 0.000 2.581 76 I HA 0.141 4.311 4.170 0.000 0.000 0.285 76 I C -1.461 174.559 176.117 -0.161 0.000 1.129 76 I CA -1.605 59.559 61.300 -0.227 0.000 1.397 76 I CB 0.560 38.230 38.000 -0.550 0.000 1.399 76 I HN -0.072 nan 8.210 nan 0.000 0.537 77 P HA -0.059 nan 4.420 nan 0.000 0.265 77 P C -0.652 176.515 177.300 -0.221 0.000 1.193 77 P CA 0.051 63.078 63.100 -0.122 0.000 0.765 77 P CB 0.404 32.065 31.700 -0.064 0.000 0.823 78 D N 2.852 123.086 120.400 -0.276 0.000 2.485 78 D HA 0.074 4.714 4.640 0.000 0.000 0.221 78 D C 0.685 176.802 176.300 -0.305 0.000 1.112 78 D CA -0.552 53.139 54.000 -0.515 0.000 0.911 78 D CB -0.145 40.335 40.800 -0.533 0.000 1.019 78 D HN 0.180 nan 8.370 nan 0.000 0.516 79 F N 3.246 122.886 119.950 -0.515 0.000 2.154 79 F HA -0.217 4.310 4.527 0.000 0.000 0.301 79 F C 1.100 176.508 175.800 -0.653 0.000 1.087 79 F CA 1.677 59.304 58.000 -0.621 0.000 1.274 79 F CB -0.090 38.378 39.000 -0.886 0.000 1.009 79 F HN 0.307 nan 8.300 nan 0.000 0.485 80 F N 0.215 120.016 119.950 -0.249 0.000 2.149 80 F HA -0.017 4.510 4.527 0.000 0.000 0.294 80 F C 2.331 178.092 175.800 -0.065 0.000 1.095 80 F CA 1.091 58.841 58.000 -0.418 0.000 1.276 80 F CB -0.754 37.992 39.000 -0.423 0.000 1.023 80 F HN -0.278 nan 8.300 nan 0.000 0.480 81 K N 0.289 120.779 120.400 0.151 0.000 2.097 81 K HA -0.166 4.154 4.320 0.000 0.000 0.205 81 K C 1.954 178.667 176.600 0.188 0.000 1.050 81 K CA 1.230 57.652 56.287 0.225 0.000 0.938 81 K CB -0.334 32.183 32.500 0.029 0.000 0.718 81 K HN 0.377 nan 8.250 nan 0.000 0.442 82 Q N 0.206 119.997 119.800 -0.015 0.000 2.226 82 Q HA -0.061 4.280 4.340 0.000 0.000 0.204 82 Q C 1.777 177.713 176.000 -0.107 0.000 0.975 82 Q CA 0.997 56.764 55.803 -0.061 0.000 0.866 82 Q CB 0.103 28.757 28.738 -0.140 0.000 0.915 82 Q HN 0.153 nan 8.270 nan 0.000 0.440 83 S N 0.064 115.626 115.700 -0.229 0.000 2.507 83 S HA -0.005 4.465 4.470 0.000 0.000 0.235 83 S C 0.140 174.544 174.600 -0.326 0.000 0.988 83 S CA 0.396 58.385 58.200 -0.351 0.000 0.944 83 S CB -0.028 62.914 63.200 -0.430 0.000 0.762 83 S HN 0.166 nan 8.310 nan 0.000 0.526 84 F N 1.829 121.797 119.950 0.030 0.000 2.371 84 F HA 0.288 4.815 4.527 0.000 0.000 0.329 84 F C -1.114 174.692 175.800 0.009 0.000 1.107 84 F CA -2.244 55.778 58.000 0.036 0.000 1.137 84 F CB 0.383 39.411 39.000 0.047 0.000 1.214 84 F HN -0.111 nan 8.300 nan 0.000 0.536 85 P HA -0.091 nan 4.420 nan 0.000 0.226 85 P C 0.634 178.033 177.300 0.165 0.000 1.153 85 P CA 1.152 64.394 63.100 0.236 0.000 0.777 85 P CB 0.218 31.993 31.700 0.126 0.000 0.794 86 E N 0.221 120.437 120.200 0.026 0.000 2.110 86 E HA 0.113 4.463 4.350 0.000 0.000 0.193 86 E C 1.425 177.959 176.600 -0.110 0.000 0.988 86 E CA 1.291 57.670 56.400 -0.034 0.000 0.804 86 E CB -0.795 28.870 29.700 -0.059 0.000 0.745 86 E HN 0.327 nan 8.360 nan 0.000 0.458 87 G N -0.492 108.100 108.800 -0.347 0.000 2.660 87 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 87 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 87 G C -0.443 174.307 174.900 -0.251 0.000 1.345 87 G CA -0.420 44.333 45.100 -0.578 0.000 0.877 87 G HN 0.374 nan 8.290 nan 0.000 0.549 88 F N -2.365 117.478 119.950 -0.178 0.000 2.745 88 F HA 0.913 5.440 4.527 0.000 0.000 0.316 88 F C 0.082 175.936 175.800 0.090 0.000 1.155 88 F CA -0.304 57.684 58.000 -0.021 0.000 0.937 88 F CB 1.377 40.413 39.000 0.061 0.000 1.361 88 F HN 1.288 nan 8.300 nan 0.000 0.472 89 T N -1.459 113.325 114.554 0.383 0.000 2.916 89 T HA 0.758 5.108 4.350 0.000 0.000 0.292 89 T C -1.480 173.499 174.700 0.465 0.000 1.064 89 T CA -0.643 61.584 62.100 0.211 0.000 1.011 89 T CB 2.282 71.190 68.868 0.067 0.000 1.152 89 T HN 1.263 nan 8.240 nan 0.000 0.510 90 W N 0.614 122.039 121.300 0.208 0.000 3.083 90 W HA 0.724 5.384 4.660 0.000 0.000 0.333 90 W C -1.554 174.933 176.519 -0.054 0.000 1.217 90 W CA -1.059 56.318 57.345 0.053 0.000 1.170 90 W CB 1.166 30.627 29.460 0.001 0.000 1.437 90 W HN 1.012 nan 8.180 nan 0.000 0.557 91 E N 2.079 122.448 120.200 0.281 0.000 2.292 91 E HA 0.721 5.071 4.350 0.000 0.000 0.272 91 E C -1.510 175.184 176.600 0.158 0.000 0.881 91 E CA -1.111 55.393 56.400 0.173 0.000 0.754 91 E CB 3.445 33.172 29.700 0.046 0.000 1.201 91 E HN 0.534 nan 8.360 nan 0.000 0.425 92 R N 1.870 122.480 120.500 0.183 0.000 2.651 92 R HA 0.559 4.899 4.340 0.000 0.000 0.278 92 R C -2.076 174.246 176.300 0.037 0.000 1.010 92 R CA -0.868 55.267 56.100 0.059 0.000 0.896 92 R CB 2.600 32.918 30.300 0.030 0.000 1.211 92 R HN 0.458 nan 8.270 nan 0.000 0.456 93 V N 3.017 122.918 119.914 -0.022 0.000 2.588 93 V HA 0.576 4.696 4.120 0.000 0.000 0.304 93 V C -1.240 174.818 176.094 -0.060 0.000 1.042 93 V CA -0.133 62.158 62.300 -0.015 0.000 0.877 93 V CB 2.191 34.007 31.823 -0.013 0.000 0.996 93 V HN 0.875 nan 8.190 nan 0.000 0.425 94 T N 4.993 119.524 114.554 -0.039 0.000 2.770 94 T HA 0.464 4.814 4.350 0.000 0.000 0.283 94 T C -0.302 174.345 174.700 -0.088 0.000 0.988 94 T CA -0.200 61.827 62.100 -0.121 0.000 0.957 94 T CB 1.111 69.905 68.868 -0.125 0.000 0.930 94 T HN 0.787 nan 8.240 nan 0.000 0.443 95 T N 4.019 118.473 114.554 -0.166 0.000 2.772 95 T HA 0.405 4.756 4.350 0.000 0.000 0.288 95 T C -0.633 173.961 174.700 -0.175 0.000 0.994 95 T CA -0.458 61.581 62.100 -0.102 0.000 0.951 95 T CB 0.140 68.965 68.868 -0.071 0.000 0.933 95 T HN 0.376 nan 8.240 nan 0.000 0.447 96 Y N 1.605 121.872 120.300 -0.055 0.000 2.304 96 Y HA 0.183 4.733 4.550 0.000 0.000 0.328 96 Y C 1.792 177.665 175.900 -0.046 0.000 1.123 96 Y CA -0.567 57.520 58.100 -0.022 0.000 1.218 96 Y CB 0.750 39.191 38.460 -0.032 0.000 1.207 96 Y HN 0.697 nan 8.280 nan 0.000 0.495 97 E N 0.824 121.093 120.200 0.114 0.000 2.333 97 E HA -0.182 4.168 4.350 0.000 0.000 0.198 97 E C 0.650 177.280 176.600 0.049 0.000 1.007 97 E CA 1.193 57.627 56.400 0.058 0.000 0.845 97 E CB 0.087 29.817 29.700 0.050 0.000 0.766 97 E HN 0.706 nan 8.360 nan 0.000 0.507 98 D N -1.381 119.060 120.400 0.068 0.000 2.340 98 D HA 0.051 4.692 4.640 0.000 0.000 0.217 98 D C 1.235 177.515 176.300 -0.033 0.000 1.081 98 D CA 0.680 54.693 54.000 0.020 0.000 0.842 98 D CB 0.708 41.524 40.800 0.027 0.000 0.934 98 D HN 0.182 nan 8.370 nan 0.000 0.511 99 G N -0.651 108.117 108.800 -0.054 0.000 2.617 99 G HA2 -0.111 3.849 3.960 0.000 0.000 0.197 99 G HA3 -0.111 3.849 3.960 0.000 0.000 0.197 99 G C 0.735 175.475 174.900 -0.267 0.000 1.017 99 G CA -0.162 44.865 45.100 -0.122 0.000 0.713 99 G HN 0.681 nan 8.290 nan 0.000 0.481 100 G N 0.046 108.536 108.800 -0.517 0.000 2.414 100 G HA2 0.514 4.475 3.960 0.000 0.000 0.236 100 G HA3 0.514 4.475 3.960 0.000 0.000 0.236 100 G C -0.271 174.306 174.900 -0.538 0.000 1.293 100 G CA 0.752 45.083 45.100 -1.281 0.000 0.869 100 G HN 1.103 nan 8.290 nan 0.000 0.556 101 V N 3.474 123.137 119.914 -0.417 0.000 2.483 101 V HA 0.408 4.528 4.120 0.000 0.000 0.297 101 V C -0.192 176.011 176.094 0.182 0.000 1.027 101 V CA -0.630 61.657 62.300 -0.022 0.000 0.855 101 V CB 1.579 33.385 31.823 -0.028 0.000 0.995 101 V HN 0.694 nan 8.190 nan 0.000 0.424 102 L N 5.696 127.092 121.223 0.289 0.000 2.319 102 L HA 0.734 5.074 4.340 0.000 0.000 0.281 102 L C 0.376 177.337 176.870 0.150 0.000 1.005 102 L CA 0.028 55.037 54.840 0.282 0.000 0.828 102 L CB 1.945 44.226 42.059 0.371 0.000 1.227 102 L HN 0.845 nan 8.230 nan 0.000 0.415 103 T N 2.176 116.796 114.554 0.110 0.000 2.875 103 T HA 0.880 5.230 4.350 0.000 0.000 0.284 103 T C -0.262 174.488 174.700 0.083 0.000 0.995 103 T CA -0.378 61.769 62.100 0.079 0.000 1.060 103 T CB 1.771 70.669 68.868 0.051 0.000 0.967 103 T HN 0.771 nan 8.240 nan 0.000 0.476 104 A N 1.984 124.871 122.820 0.111 0.000 2.486 104 A HA 0.775 5.095 4.320 0.000 0.000 0.300 104 A C -0.262 177.355 177.584 0.054 0.000 1.048 104 A CA -0.851 51.255 52.037 0.115 0.000 0.696 104 A CB 2.142 21.294 19.000 0.253 0.000 1.278 104 A HN 0.905 nan 8.150 nan 0.000 0.405 105 T N 1.267 115.714 114.554 -0.178 0.000 2.916 105 T HA 0.612 4.962 4.350 0.000 0.000 0.298 105 T C -1.406 172.934 174.700 -0.599 0.000 1.031 105 T CA -0.349 61.564 62.100 -0.313 0.000 0.993 105 T CB 1.306 70.080 68.868 -0.157 0.000 1.045 105 T HN 0.707 nan 8.240 nan 0.000 0.454 106 Q N 2.807 122.086 119.800 -0.869 0.000 2.315 106 Q HA 0.307 4.648 4.340 0.000 0.000 0.273 106 Q C -2.026 173.632 176.000 -0.570 0.000 1.053 106 Q CA -0.580 54.655 55.803 -0.946 0.000 0.817 106 Q CB 2.443 30.041 28.738 -1.900 0.000 1.326 106 Q HN 0.736 nan 8.270 nan 0.000 0.423 107 D N 1.957 122.161 120.400 -0.325 0.000 2.391 107 D HA 0.405 5.046 4.640 0.000 0.000 0.245 107 D C -1.199 175.028 176.300 -0.122 0.000 1.069 107 D CA -0.128 53.757 54.000 -0.192 0.000 0.831 107 D CB 1.580 42.314 40.800 -0.109 0.000 1.204 107 D HN 0.369 nan 8.370 nan 0.000 0.503 108 T N 2.250 116.671 114.554 -0.222 0.000 2.772 108 T HA 0.411 4.761 4.350 0.000 0.000 0.288 108 T C -0.159 174.479 174.700 -0.103 0.000 0.994 108 T CA -0.550 61.454 62.100 -0.160 0.000 0.951 108 T CB 1.093 69.520 68.868 -0.736 0.000 0.933 108 T HN 0.422 nan 8.240 nan 0.000 0.447 109 S N 2.902 118.656 115.700 0.090 0.000 2.671 109 S HA 0.847 5.317 4.470 0.000 0.000 0.299 109 S C -1.231 173.495 174.600 0.210 0.000 1.116 109 S CA -1.045 57.235 58.200 0.133 0.000 0.912 109 S CB 1.644 64.884 63.200 0.067 0.000 1.130 109 S HN 0.481 nan 8.310 nan 0.000 0.501 110 L N 1.083 122.433 121.223 0.213 0.000 2.372 110 L HA 0.543 4.884 4.340 0.000 0.000 0.273 110 L C -1.230 175.681 176.870 0.069 0.000 0.989 110 L CA -0.116 54.791 54.840 0.113 0.000 0.841 110 L CB 1.356 43.472 42.059 0.095 0.000 1.225 110 L HN 0.844 nan 8.230 nan 0.000 0.414 111 Q N 4.376 124.198 119.800 0.037 0.000 2.339 111 Q HA 0.392 4.732 4.340 0.000 0.000 0.268 111 Q C -1.005 175.008 176.000 0.023 0.000 1.027 111 Q CA -0.700 55.123 55.803 0.034 0.000 0.759 111 Q CB 1.527 30.288 28.738 0.038 0.000 1.244 111 Q HN 0.623 nan 8.270 nan 0.000 0.464 112 D N 2.178 122.589 120.400 0.019 0.000 2.697 112 D HA -0.208 4.432 4.640 0.000 0.000 0.238 112 D C 0.842 177.146 176.300 0.007 0.000 1.152 112 D CA 1.693 55.702 54.000 0.015 0.000 0.666 112 D CB -1.074 39.739 40.800 0.021 0.000 1.037 112 D HN 1.135 nan 8.370 nan 0.000 0.423 113 G N -1.208 107.585 108.800 -0.012 0.000 2.179 113 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 113 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 113 G C 0.516 175.395 174.900 -0.035 0.000 0.977 113 G CA 0.455 45.534 45.100 -0.034 0.000 0.641 113 G HN 0.873 nan 8.290 nan 0.000 0.533 114 C N 1.143 120.437 119.300 -0.010 0.000 2.382 114 C HA 0.785 5.245 4.460 0.000 0.000 0.327 114 C C 0.756 175.725 174.990 -0.034 0.000 1.250 114 C CA -1.215 57.807 59.018 0.006 0.000 1.707 114 C CB 0.227 27.992 27.740 0.042 0.000 2.272 114 C HN 0.414 nan 8.230 nan 0.000 0.506 115 L N 6.442 127.627 121.223 -0.063 0.000 2.305 115 L HA 0.515 4.855 4.340 0.000 0.000 0.281 115 L C -0.133 176.558 176.870 -0.298 0.000 1.085 115 L CA 0.112 54.871 54.840 -0.134 0.000 0.813 115 L CB 0.777 42.786 42.059 -0.083 0.000 1.157 115 L HN 0.566 nan 8.230 nan 0.000 0.436 116 I N 3.280 123.721 120.570 -0.215 0.000 2.436 116 I HA 0.307 4.477 4.170 0.000 0.000 0.289 116 I C -1.124 174.981 176.117 -0.020 0.000 1.010 116 I CA -0.644 60.569 61.300 -0.145 0.000 1.098 116 I CB 1.490 39.520 38.000 0.050 0.000 1.266 116 I HN 0.331 nan 8.210 nan 0.000 0.434 117 Y N 4.493 124.862 120.300 0.114 0.000 2.335 117 Y HA 0.433 4.984 4.550 0.000 0.000 0.338 117 Y C 0.089 176.054 175.900 0.109 0.000 0.977 117 Y CA -1.565 56.581 58.100 0.076 0.000 1.114 117 Y CB 1.062 39.577 38.460 0.090 0.000 1.182 117 Y HN 0.415 nan 8.280 nan 0.000 0.463 118 N N 2.751 121.566 118.700 0.191 0.000 2.479 118 N HA 0.471 5.211 4.740 0.000 0.000 0.261 118 N C -1.407 174.080 175.510 -0.038 0.000 0.979 118 N CA -0.265 52.852 53.050 0.111 0.000 0.930 118 N CB 2.330 40.846 38.487 0.047 0.000 1.172 118 N HN 0.285 nan 8.380 nan 0.000 0.499 119 V N 2.517 122.408 119.914 -0.039 0.000 2.628 119 V HA 0.481 4.601 4.120 0.000 0.000 0.306 119 V C -0.104 175.912 176.094 -0.129 0.000 1.045 119 V CA -0.752 61.454 62.300 -0.155 0.000 0.905 119 V CB 2.204 33.934 31.823 -0.155 0.000 0.997 119 V HN 0.353 nan 8.190 nan 0.000 0.436 120 K N 4.479 124.785 120.400 -0.157 0.000 2.378 120 K HA 0.649 4.969 4.320 0.000 0.000 0.252 120 K C -1.400 175.148 176.600 -0.087 0.000 0.931 120 K CA -0.572 55.642 56.287 -0.122 0.000 0.794 120 K CB 2.817 35.254 32.500 -0.105 0.000 1.181 120 K HN 0.394 nan 8.250 nan 0.000 0.425 121 I N 1.944 122.472 120.570 -0.070 0.000 2.509 121 I HA 0.434 4.604 4.170 0.000 0.000 0.293 121 I C -0.231 175.898 176.117 0.020 0.000 1.020 121 I CA -0.728 60.582 61.300 0.016 0.000 1.088 121 I CB 1.885 39.976 38.000 0.150 0.000 1.267 121 I HN 0.475 nan 8.210 nan 0.000 0.430 122 R N 2.897 123.427 120.500 0.050 0.000 2.518 122 R HA 0.616 4.956 4.340 0.000 0.000 0.296 122 R C -0.671 175.684 176.300 0.092 0.000 1.080 122 R CA -0.362 55.774 56.100 0.060 0.000 0.922 122 R CB 1.855 32.180 30.300 0.041 0.000 1.184 122 R HN 0.906 nan 8.270 nan 0.000 0.445 123 G N 2.322 111.182 108.800 0.100 0.000 2.452 123 G HA2 0.607 4.568 3.960 0.000 0.000 0.324 123 G HA3 0.607 4.568 3.960 0.000 0.000 0.324 123 G C -0.917 174.118 174.900 0.224 0.000 1.214 123 G CA -0.454 44.771 45.100 0.208 0.000 0.947 123 G HN 0.480 nan 8.290 nan 0.000 0.478 124 V N -0.334 119.740 119.914 0.267 0.000 3.159 124 V HA 0.788 4.908 4.120 0.000 0.000 0.308 124 V C 0.319 176.443 176.094 0.050 0.000 1.190 124 V CA -0.839 61.559 62.300 0.163 0.000 1.037 124 V CB 1.621 33.487 31.823 0.073 0.000 1.060 124 V HN 1.036 nan 8.190 nan 0.000 0.437 125 N N -0.454 118.262 118.700 0.026 0.000 2.782 125 N HA -0.200 4.541 4.740 0.000 0.000 0.251 125 N C -0.931 174.465 175.510 -0.189 0.000 1.101 125 N CA 1.051 54.053 53.050 -0.080 0.000 0.764 125 N CB -1.657 36.755 38.487 -0.125 0.000 1.122 125 N HN 0.768 nan 8.380 nan 0.000 0.561 126 F N 1.174 121.092 119.950 -0.053 0.000 2.413 126 F HA 0.234 4.762 4.527 0.000 0.000 0.359 126 F C 1.370 177.141 175.800 -0.048 0.000 1.122 126 F CA 0.045 57.997 58.000 -0.081 0.000 1.160 126 F CB 0.567 39.484 39.000 -0.138 0.000 1.146 126 F HN 0.019 nan 8.300 nan 0.000 0.514 127 T N -0.538 114.061 114.554 0.075 0.000 2.918 127 T HA 0.071 4.421 4.350 0.000 0.000 0.302 127 T C 1.330 176.066 174.700 0.059 0.000 1.045 127 T CA -0.746 61.384 62.100 0.049 0.000 1.114 127 T CB 1.386 70.264 68.868 0.016 0.000 0.965 127 T HN 0.545 nan 8.240 nan 0.000 0.540 128 S N 1.915 117.643 115.700 0.047 0.000 2.402 128 S HA -0.117 4.353 4.470 0.000 0.000 0.233 128 S C 1.814 176.430 174.600 0.026 0.000 1.030 128 S CA 1.054 59.277 58.200 0.039 0.000 1.003 128 S CB -0.368 62.851 63.200 0.031 0.000 0.813 128 S HN 0.749 nan 8.310 nan 0.000 0.477 129 N N 0.747 119.459 118.700 0.021 0.000 2.336 129 N HA 0.145 4.885 4.740 0.000 0.000 0.189 129 N C 0.671 176.187 175.510 0.010 0.000 1.113 129 N CA 0.087 53.144 53.050 0.012 0.000 0.858 129 N CB 0.090 38.582 38.487 0.009 0.000 0.970 129 N HN 0.337 nan 8.380 nan 0.000 0.471 130 G N 1.335 110.146 108.800 0.018 0.000 2.599 130 G HA2 0.175 4.135 3.960 0.000 0.000 0.264 130 G HA3 0.175 4.135 3.960 0.000 0.000 0.264 130 G C -1.295 173.609 174.900 0.006 0.000 1.200 130 G CA -0.816 44.293 45.100 0.015 0.000 0.896 130 G HN -0.025 nan 8.290 nan 0.000 0.536 131 P HA -0.092 nan 4.420 nan 0.000 0.220 131 P C 1.916 179.195 177.300 -0.034 0.000 1.148 131 P CA 0.516 63.601 63.100 -0.026 0.000 0.803 131 P CB 0.169 31.847 31.700 -0.036 0.000 0.782 132 V N 0.097 119.996 119.914 -0.025 0.000 2.270 132 V HA -0.181 3.939 4.120 0.000 0.000 0.245 132 V C 2.578 178.661 176.094 -0.019 0.000 1.043 132 V CA 1.720 63.992 62.300 -0.047 0.000 1.014 132 V CB -1.014 30.769 31.823 -0.067 0.000 0.645 132 V HN 0.031 nan 8.190 nan 0.000 0.447 133 M N -0.739 118.869 119.600 0.014 0.000 2.492 133 M HA 0.005 4.485 4.480 0.000 0.000 0.262 133 M C 1.799 178.099 176.300 0.001 0.000 1.090 133 M CA 1.099 56.414 55.300 0.025 0.000 1.110 133 M CB -0.759 31.869 32.600 0.048 0.000 1.407 133 M HN 0.345 nan 8.290 nan 0.000 0.470 134 Q N 0.528 120.323 119.800 -0.009 0.000 2.319 134 Q HA 0.117 4.458 4.340 0.000 0.000 0.202 134 Q C -0.025 175.954 176.000 -0.035 0.000 0.896 134 Q CA 0.065 55.856 55.803 -0.021 0.000 0.942 134 Q CB 0.402 29.130 28.738 -0.017 0.000 1.083 134 Q HN 0.434 nan 8.270 nan 0.000 0.510 135 K N 0.815 121.191 120.400 -0.041 0.000 3.393 135 K HA -0.181 4.139 4.320 0.000 0.000 0.272 135 K C -0.199 176.369 176.600 -0.053 0.000 1.004 135 K CA 0.462 56.718 56.287 -0.052 0.000 0.764 135 K CB -1.099 31.363 32.500 -0.062 0.000 1.373 135 K HN 0.140 nan 8.250 nan 0.000 0.458 136 K N 0.790 121.156 120.400 -0.056 0.000 2.593 136 K HA 0.028 4.348 4.320 0.000 0.000 0.208 136 K C 0.392 176.942 176.600 -0.083 0.000 1.051 136 K CA 0.145 56.396 56.287 -0.061 0.000 1.111 136 K CB 0.809 33.279 32.500 -0.050 0.000 0.849 136 K HN 0.431 nan 8.250 nan 0.000 0.479 137 T N -2.341 112.156 114.554 -0.095 0.000 2.925 137 T HA 0.498 4.848 4.350 0.000 0.000 0.285 137 T C 0.255 174.879 174.700 -0.126 0.000 1.021 137 T CA -0.824 61.193 62.100 -0.139 0.000 1.042 137 T CB 1.114 69.874 68.868 -0.180 0.000 1.037 137 T HN 0.057 nan 8.240 nan 0.000 0.481 138 L N 2.016 123.147 121.223 -0.153 0.000 3.193 138 L HA 0.560 4.900 4.340 0.000 0.000 0.305 138 L C 0.965 177.776 176.870 -0.098 0.000 1.299 138 L CA -0.472 54.305 54.840 -0.106 0.000 0.904 138 L CB -0.078 41.927 42.059 -0.089 0.000 1.331 138 L HN 1.307 nan 8.230 nan 0.000 0.588 139 G N -0.678 108.029 108.800 -0.154 0.000 2.712 139 G HA2 -0.206 3.754 3.960 0.000 0.000 0.683 139 G HA3 -0.206 3.754 3.960 0.000 0.000 0.683 139 G C -1.291 173.506 174.900 -0.173 0.000 1.320 139 G CA -0.883 44.157 45.100 -0.100 0.000 0.847 139 G HN 0.133 nan 8.290 nan 0.000 0.553 140 W N 0.762 122.141 121.300 0.132 0.000 2.496 140 W HA 0.610 5.270 4.660 0.000 0.000 0.327 140 W C 0.775 177.408 176.519 0.190 0.000 1.086 140 W CA -0.715 56.722 57.345 0.153 0.000 1.222 140 W CB 1.010 30.557 29.460 0.144 0.000 1.304 140 W HN 0.541 nan 8.180 nan 0.000 0.547 141 E N 1.293 121.769 120.200 0.460 0.000 2.409 141 E HA 0.273 4.624 4.350 0.000 0.000 0.257 141 E C 0.234 177.086 176.600 0.419 0.000 1.150 141 E CA -0.111 56.504 56.400 0.358 0.000 0.942 141 E CB 0.441 30.311 29.700 0.283 0.000 0.979 141 E HN 0.506 nan 8.360 nan 0.000 0.447 142 A N 1.601 124.592 122.820 0.285 0.000 2.520 142 A HA 0.354 4.674 4.320 0.000 0.000 0.235 142 A C -0.210 177.544 177.584 0.284 0.000 1.065 142 A CA 0.213 52.376 52.037 0.211 0.000 0.764 142 A CB -0.385 18.672 19.000 0.094 0.000 1.002 142 A HN 0.493 nan 8.150 nan 0.000 0.502 143 F N -1.550 118.464 119.950 0.106 0.000 2.685 143 F HA 0.771 5.298 4.527 0.000 0.000 0.315 143 F C -0.475 175.392 175.800 0.113 0.000 1.126 143 F CA -0.812 57.235 58.000 0.078 0.000 0.950 143 F CB 1.379 40.394 39.000 0.025 0.000 1.360 143 F HN 0.349 nan 8.300 nan 0.000 0.469 144 T N 0.800 115.505 114.554 0.250 0.000 2.841 144 T HA 0.296 4.646 4.350 0.000 0.000 0.285 144 T C -1.194 173.680 174.700 0.290 0.000 0.991 144 T CA -0.562 61.647 62.100 0.183 0.000 0.966 144 T CB 1.526 70.458 68.868 0.107 0.000 0.962 144 T HN 0.778 nan 8.240 nan 0.000 0.438 145 E N 2.317 122.700 120.200 0.304 0.000 2.259 145 E HA 0.313 4.663 4.350 0.000 0.000 0.281 145 E C -0.669 176.011 176.600 0.134 0.000 1.027 145 E CA -0.469 56.068 56.400 0.229 0.000 0.838 145 E CB 0.662 30.510 29.700 0.248 0.000 1.066 145 E HN 0.436 nan 8.360 nan 0.000 0.401 146 T N 5.341 119.964 114.554 0.116 0.000 2.744 146 T HA 0.347 4.698 4.350 0.000 0.000 0.291 146 T C -0.192 174.484 174.700 -0.039 0.000 0.957 146 T CA -0.395 61.726 62.100 0.035 0.000 1.002 146 T CB 0.230 69.177 68.868 0.132 0.000 0.919 146 T HN 0.363 nan 8.240 nan 0.000 0.468 147 L N 4.698 125.739 121.223 -0.304 0.000 2.329 147 L HA 0.719 5.059 4.340 0.000 0.000 0.279 147 L C -0.902 175.837 176.870 -0.218 0.000 1.014 147 L CA -1.192 53.416 54.840 -0.386 0.000 0.814 147 L CB 1.211 42.782 42.059 -0.813 0.000 1.257 147 L HN 0.744 nan 8.230 nan 0.000 0.424 148 Y N 1.928 122.089 120.300 -0.232 0.000 2.558 148 Y HA 0.641 5.191 4.550 0.000 0.000 0.333 148 Y C -3.042 172.785 175.900 -0.121 0.000 1.125 148 Y CA -3.122 54.891 58.100 -0.145 0.000 1.039 148 Y CB 0.691 39.084 38.460 -0.111 0.000 1.331 148 Y HN 0.267 nan 8.280 nan 0.000 0.456 149 P HA 0.529 nan 4.420 nan 0.000 0.276 149 P C -0.845 176.440 177.300 -0.025 0.000 1.230 149 P CA 0.312 63.358 63.100 -0.090 0.000 0.776 149 P CB 1.372 33.059 31.700 -0.021 0.000 0.888 150 A N 2.001 124.760 122.820 -0.101 0.000 2.586 150 A HA 0.458 4.778 4.320 0.000 0.000 0.296 150 A C -0.593 176.957 177.584 -0.057 0.000 1.040 150 A CA -0.415 51.599 52.037 -0.038 0.000 0.701 150 A CB 0.092 19.090 19.000 -0.003 0.000 1.277 150 A HN 0.462 nan 8.150 nan 0.000 0.413 151 D N 0.362 120.754 120.400 -0.013 0.000 2.697 151 D HA 0.050 4.690 4.640 0.000 0.000 0.238 151 D C 1.385 177.686 176.300 0.001 0.000 1.152 151 D CA 3.194 57.191 54.000 -0.006 0.000 0.666 151 D CB -0.941 39.852 40.800 -0.013 0.000 1.037 151 D HN 2.496 nan 8.370 nan 0.000 0.423 152 G N -1.715 107.091 108.800 0.011 0.000 2.196 152 G HA2 -0.135 3.825 3.960 0.000 0.000 0.268 152 G HA3 -0.135 3.825 3.960 0.000 0.000 0.268 152 G C 0.873 175.809 174.900 0.061 0.000 0.975 152 G CA 1.043 46.164 45.100 0.035 0.000 0.648 152 G HN 1.287 nan 8.290 nan 0.000 0.538 153 G N -1.426 107.372 108.800 -0.004 0.000 3.111 153 G HA2 0.631 4.591 3.960 0.000 0.000 0.158 153 G HA3 0.631 4.591 3.960 0.000 0.000 0.158 153 G C -0.868 173.803 174.900 -0.381 0.000 1.161 153 G CA -0.412 44.640 45.100 -0.080 0.000 1.025 153 G HN 0.681 nan 8.290 nan 0.000 0.619 154 L N 0.812 121.697 121.223 -0.564 0.000 2.342 154 L HA 0.587 4.927 4.340 0.000 0.000 0.271 154 L C -0.532 176.171 176.870 -0.280 0.000 1.008 154 L CA -0.634 53.898 54.840 -0.514 0.000 0.818 154 L CB 2.182 43.814 42.059 -0.712 0.000 1.296 154 L HN 0.473 nan 8.230 nan 0.000 0.427 155 E N 0.598 120.487 120.200 -0.519 0.000 2.195 155 E HA 0.564 4.914 4.350 0.000 0.000 0.271 155 E C -0.482 175.858 176.600 -0.433 0.000 0.923 155 E CA -0.622 55.481 56.400 -0.496 0.000 0.790 155 E CB 2.449 31.765 29.700 -0.640 0.000 1.155 155 E HN 0.731 nan 8.360 nan 0.000 0.402 156 G N 1.941 110.680 108.800 -0.102 0.000 2.452 156 G HA2 0.576 4.537 3.960 0.000 0.000 0.324 156 G HA3 0.576 4.537 3.960 0.000 0.000 0.324 156 G C -0.693 174.225 174.900 0.029 0.000 1.214 156 G CA -0.519 44.601 45.100 0.033 0.000 0.947 156 G HN 0.170 nan 8.290 nan 0.000 0.478 157 R N 1.045 121.598 120.500 0.088 0.000 2.673 157 R HA 0.525 4.865 4.340 0.000 0.000 0.281 157 R C -0.890 175.439 176.300 0.049 0.000 0.991 157 R CA -0.840 55.300 56.100 0.067 0.000 0.896 157 R CB 2.192 32.567 30.300 0.125 0.000 1.201 157 R HN 0.957 nan 8.270 nan 0.000 0.457 158 N N 0.367 119.063 118.700 -0.007 0.000 3.340 158 N HA 0.103 4.843 4.740 0.000 0.000 0.234 158 N C -1.708 173.756 175.510 -0.075 0.000 1.196 158 N CA -0.610 52.439 53.050 -0.002 0.000 0.958 158 N CB 1.354 39.878 38.487 0.062 0.000 1.608 158 N HN 0.223 nan 8.380 nan 0.000 0.515 159 D N 1.078 121.452 120.400 -0.044 0.000 2.329 159 D HA 0.455 5.095 4.640 0.000 0.000 0.246 159 D C -0.163 176.077 176.300 -0.099 0.000 1.111 159 D CA 0.282 54.240 54.000 -0.070 0.000 0.941 159 D CB 1.311 42.098 40.800 -0.021 0.000 1.169 159 D HN 0.398 nan 8.370 nan 0.000 0.441 160 M N 0.547 120.079 119.600 -0.114 0.000 2.433 160 M HA 0.442 4.923 4.480 0.000 0.000 0.290 160 M C -1.278 175.135 176.300 0.187 0.000 1.173 160 M CA -0.755 54.489 55.300 -0.093 0.000 0.905 160 M CB 2.570 34.862 32.600 -0.514 0.000 1.692 160 M HN 0.317 nan 8.290 nan 0.000 0.462 161 A N 2.965 125.971 122.820 0.311 0.000 2.258 161 A HA 0.708 5.028 4.320 0.000 0.000 0.316 161 A C -1.326 176.519 177.584 0.435 0.000 1.279 161 A CA -0.561 51.675 52.037 0.331 0.000 0.876 161 A CB 0.605 19.696 19.000 0.151 0.000 1.170 161 A HN 0.729 nan 8.150 nan 0.000 0.520 162 L N 2.270 123.601 121.223 0.179 0.000 2.276 162 L HA 0.442 4.782 4.340 0.000 0.000 0.286 162 L C 0.146 176.926 176.870 -0.150 0.000 1.061 162 L CA -0.048 54.591 54.840 -0.335 0.000 0.807 162 L CB 0.734 42.352 42.059 -0.735 0.000 1.177 162 L HN 0.624 nan 8.230 nan 0.000 0.429 163 K N 5.207 125.475 120.400 -0.219 0.000 2.322 163 K HA 0.441 4.762 4.320 0.000 0.000 0.283 163 K C -0.958 175.477 176.600 -0.274 0.000 1.042 163 K CA 0.115 56.209 56.287 -0.321 0.000 0.958 163 K CB 0.511 32.885 32.500 -0.210 0.000 0.984 163 K HN 0.572 nan 8.250 nan 0.000 0.473 164 L N 3.244 124.298 121.223 -0.282 0.000 2.334 164 L HA 0.406 4.746 4.340 0.000 0.000 0.273 164 L C -0.046 176.739 176.870 -0.143 0.000 1.013 164 L CA -1.555 53.181 54.840 -0.175 0.000 0.816 164 L CB 1.597 43.580 42.059 -0.127 0.000 1.278 164 L HN 0.392 nan 8.230 nan 0.000 0.431 165 V N -0.264 119.590 119.914 -0.101 0.000 2.694 165 V HA 0.432 4.552 4.120 0.000 0.000 0.306 165 V C 1.016 177.071 176.094 -0.065 0.000 1.054 165 V CA 0.698 62.953 62.300 -0.075 0.000 1.161 165 V CB 0.281 32.069 31.823 -0.058 0.000 0.916 165 V HN 1.096 nan 8.190 nan 0.000 0.490 166 G N 2.133 110.900 108.800 -0.055 0.000 2.213 166 G HA2 0.120 4.080 3.960 0.000 0.000 0.236 166 G HA3 0.120 4.080 3.960 0.000 0.000 0.236 166 G C 1.537 176.410 174.900 -0.045 0.000 0.991 166 G CA 0.549 45.623 45.100 -0.042 0.000 0.629 166 G HN 2.711 nan 8.290 nan 0.000 0.517 167 G N -1.157 107.598 108.800 -0.076 0.000 2.175 167 G HA2 0.094 4.054 3.960 0.000 0.000 0.244 167 G HA3 0.094 4.054 3.960 0.000 0.000 0.244 167 G C 0.961 175.796 174.900 -0.108 0.000 0.982 167 G CA 1.519 46.569 45.100 -0.083 0.000 0.641 167 G HN 2.401 nan 8.290 nan 0.000 0.527 168 S N -0.556 115.082 115.700 -0.103 0.000 2.671 168 S HA 0.758 5.229 4.470 0.000 0.000 0.272 168 S C -0.115 174.349 174.600 -0.226 0.000 1.174 168 S CA -0.079 58.093 58.200 -0.048 0.000 1.004 168 S CB 1.303 64.508 63.200 0.010 0.000 1.077 168 S HN 0.531 nan 8.310 nan 0.000 0.553 169 H N -1.103 117.972 119.070 0.009 0.000 2.768 169 H HA 0.678 5.234 4.556 0.000 0.000 0.371 169 H C -1.187 174.155 175.328 0.023 0.000 1.151 169 H CA -0.659 55.396 56.048 0.012 0.000 1.165 169 H CB 1.488 31.269 29.762 0.032 0.000 1.722 169 H HN 0.545 nan 8.280 nan 0.000 0.543 170 L N 3.393 124.698 121.223 0.136 0.000 2.305 170 L HA 0.425 4.765 4.340 0.000 0.000 0.284 170 L C -1.313 175.671 176.870 0.190 0.000 1.013 170 L CA -0.499 54.425 54.840 0.139 0.000 0.819 170 L CB 0.492 42.621 42.059 0.116 0.000 1.227 170 L HN 0.503 nan 8.230 nan 0.000 0.417 171 I N 4.480 125.146 120.570 0.160 0.000 2.472 171 I HA 0.618 4.788 4.170 0.000 0.000 0.290 171 I C 0.410 176.570 176.117 0.071 0.000 1.016 171 I CA -0.363 61.013 61.300 0.126 0.000 1.348 171 I CB 1.094 39.135 38.000 0.068 0.000 1.417 171 I HN 0.791 nan 8.210 nan 0.000 0.521 172 A N 6.263 129.076 122.820 -0.011 0.000 2.414 172 A HA 0.514 4.834 4.320 0.000 0.000 0.306 172 A C -0.529 176.923 177.584 -0.221 0.000 1.054 172 A CA -0.763 51.118 52.037 -0.259 0.000 0.724 172 A CB 1.507 20.124 19.000 -0.638 0.000 1.267 172 A HN 0.805 nan 8.150 nan 0.000 0.418 173 N N 1.305 119.873 118.700 -0.220 0.000 2.400 173 N HA 0.577 5.318 4.740 0.000 0.000 0.288 173 N C -1.580 173.810 175.510 -0.200 0.000 1.024 173 N CA -0.375 52.574 53.050 -0.169 0.000 0.894 173 N CB 0.785 39.211 38.487 -0.102 0.000 1.173 173 N HN 0.445 nan 8.380 nan 0.000 0.487 174 I N 2.917 123.370 120.570 -0.195 0.000 2.433 174 I HA 0.316 4.486 4.170 0.000 0.000 0.292 174 I C -0.392 175.642 176.117 -0.138 0.000 1.001 174 I CA -0.423 60.753 61.300 -0.207 0.000 1.119 174 I CB 1.718 39.538 38.000 -0.300 0.000 1.289 174 I HN 0.267 nan 8.210 nan 0.000 0.438 175 K N 4.890 125.216 120.400 -0.124 0.000 2.463 175 K HA 0.719 5.039 4.320 0.000 0.000 0.255 175 K C -1.086 175.430 176.600 -0.139 0.000 0.942 175 K CA -0.714 55.515 56.287 -0.095 0.000 0.814 175 K CB 2.040 34.505 32.500 -0.057 0.000 1.122 175 K HN 0.512 nan 8.250 nan 0.000 0.425 176 T N 1.191 115.632 114.554 -0.189 0.000 2.863 176 T HA 0.367 4.717 4.350 0.000 0.000 0.285 176 T C -0.420 174.064 174.700 -0.359 0.000 1.009 176 T CA -0.617 61.278 62.100 -0.343 0.000 0.989 176 T CB 1.798 70.296 68.868 -0.616 0.000 1.004 176 T HN 0.340 nan 8.240 nan 0.000 0.455 177 T N 2.781 117.136 114.554 -0.332 0.000 2.792 177 T HA 0.528 4.878 4.350 0.000 0.000 0.280 177 T C -1.188 173.367 174.700 -0.241 0.000 0.990 177 T CA -0.490 61.472 62.100 -0.230 0.000 0.960 177 T CB 0.346 69.164 68.868 -0.085 0.000 0.939 177 T HN 0.425 nan 8.240 nan 0.000 0.439 178 Y N 2.281 122.637 120.300 0.095 0.000 2.335 178 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 178 Y C 0.769 176.835 175.900 0.276 0.000 0.977 178 Y CA -1.125 57.141 58.100 0.277 0.000 1.114 178 Y CB 1.273 39.914 38.460 0.301 0.000 1.182 178 Y HN 0.344 nan 8.280 nan 0.000 0.463 179 R N 1.439 122.251 120.500 0.520 0.000 2.513 179 R HA 0.527 4.867 4.340 0.000 0.000 0.301 179 R C -0.736 175.792 176.300 0.380 0.000 0.968 179 R CA -0.872 55.473 56.100 0.409 0.000 0.872 179 R CB 2.155 32.590 30.300 0.225 0.000 1.177 179 R HN 0.576 nan 8.270 nan 0.000 0.444 180 S N 1.168 117.006 115.700 0.231 0.000 2.562 180 S HA 0.144 4.615 4.470 0.000 0.000 0.275 180 S C 0.618 175.211 174.600 -0.011 0.000 1.281 180 S CA -0.584 57.572 58.200 -0.072 0.000 1.045 180 S CB 0.695 63.598 63.200 -0.494 0.000 0.962 180 S HN 0.584 nan 8.310 nan 0.000 0.503 181 K N 2.165 122.543 120.400 -0.036 0.000 2.458 181 K HA 0.128 4.448 4.320 0.000 0.000 0.194 181 K C 0.367 176.933 176.600 -0.057 0.000 1.024 181 K CA 0.119 56.386 56.287 -0.034 0.000 1.108 181 K CB 0.169 32.646 32.500 -0.038 0.000 0.846 181 K HN 0.386 nan 8.250 nan 0.000 0.518 182 K N 2.269 122.611 120.400 -0.097 0.000 2.130 182 K HA 0.231 4.551 4.320 0.000 0.000 0.268 182 K C -2.648 173.912 176.600 -0.066 0.000 0.983 182 K CA -2.263 53.971 56.287 -0.088 0.000 0.893 182 K CB 1.044 33.467 32.500 -0.128 0.000 1.066 182 K HN -0.268 nan 8.250 nan 0.000 0.450 183 P HA -0.081 nan 4.420 nan 0.000 0.263 183 P C -0.274 177.012 177.300 -0.022 0.000 1.175 183 P CA 0.275 63.363 63.100 -0.021 0.000 0.761 183 P CB 0.752 32.443 31.700 -0.015 0.000 0.794 184 A N 4.826 127.646 122.820 -0.001 0.000 2.019 184 A HA -0.220 4.100 4.320 0.000 0.000 0.219 184 A C 1.825 179.413 177.584 0.007 0.000 1.164 184 A CA 1.729 53.774 52.037 0.014 0.000 0.644 184 A CB -0.900 18.123 19.000 0.038 0.000 0.805 184 A HN 0.690 nan 8.150 nan 0.000 0.449 185 K N -0.448 119.953 120.400 0.002 0.000 2.283 185 K HA -0.058 4.262 4.320 0.000 0.000 0.202 185 K C 0.856 177.452 176.600 -0.006 0.000 1.048 185 K CA 1.698 57.985 56.287 0.000 0.000 0.948 185 K CB -0.429 32.072 32.500 0.001 0.000 0.742 185 K HN 0.561 nan 8.250 nan 0.000 0.458 186 N N 0.267 118.957 118.700 -0.016 0.000 2.270 186 N HA 0.183 4.924 4.740 0.000 0.000 0.198 186 N C -0.831 174.657 175.510 -0.037 0.000 1.117 186 N CA -0.283 52.753 53.050 -0.024 0.000 0.845 186 N CB 0.334 38.804 38.487 -0.027 0.000 0.980 186 N HN 0.058 nan 8.380 nan 0.000 0.486 187 L N 0.937 122.140 121.223 -0.033 0.000 2.346 187 L HA 0.350 4.690 4.340 0.000 0.000 0.276 187 L C -0.094 176.771 176.870 -0.009 0.000 1.006 187 L CA -0.769 54.045 54.840 -0.043 0.000 0.817 187 L CB 2.091 44.115 42.059 -0.058 0.000 1.272 187 L HN -0.089 nan 8.230 nan 0.000 0.421 188 K N 4.042 124.434 120.400 -0.013 0.000 2.267 188 K HA 0.354 4.674 4.320 0.000 0.000 0.282 188 K C -0.643 175.968 176.600 0.018 0.000 1.078 188 K CA -0.645 55.642 56.287 0.001 0.000 0.903 188 K CB 0.622 33.117 32.500 -0.008 0.000 1.111 188 K HN 0.449 nan 8.250 nan 0.000 0.475 189 M N 5.760 125.382 119.600 0.037 0.000 2.211 189 M HA 0.259 4.739 4.480 0.000 0.000 0.356 189 M C -1.919 174.404 176.300 0.038 0.000 1.216 189 M CA -2.460 52.873 55.300 0.055 0.000 1.134 189 M CB 0.437 33.068 32.600 0.051 0.000 1.564 189 M HN 0.522 nan 8.290 nan 0.000 0.463 190 P HA 0.340 nan 4.420 nan 0.000 0.276 190 P C 0.085 177.448 177.300 0.105 0.000 1.261 190 P CA -0.313 62.822 63.100 0.059 0.000 0.800 190 P CB 0.655 32.391 31.700 0.060 0.000 1.066 191 G N -0.206 108.685 108.800 0.151 0.000 2.504 191 G HA2 0.329 4.289 3.960 0.000 0.000 0.257 191 G HA3 0.329 4.289 3.960 0.000 0.000 0.257 191 G C -0.443 174.593 174.900 0.226 0.000 1.451 191 G CA -0.626 44.568 45.100 0.157 0.000 1.059 191 G HN 0.381 nan 8.290 nan 0.000 0.550 192 V N 0.699 120.713 119.914 0.167 0.000 2.655 192 V HA 0.403 4.523 4.120 0.000 0.000 0.300 192 V C -0.097 176.063 176.094 0.110 0.000 1.044 192 V CA 0.523 62.872 62.300 0.081 0.000 1.095 192 V CB -0.673 31.146 31.823 -0.006 0.000 0.952 192 V HN 0.703 nan 8.190 nan 0.000 0.485 193 Y N 3.468 123.586 120.300 -0.305 0.000 2.744 193 Y HA 0.781 5.331 4.550 0.000 0.000 0.330 193 Y C -1.884 173.626 175.900 -0.649 0.000 1.263 193 Y CA -1.872 55.966 58.100 -0.435 0.000 1.065 193 Y CB 1.500 39.831 38.460 -0.215 0.000 1.306 193 Y HN 0.392 nan 8.280 nan 0.000 0.459 194 Y N 0.345 120.691 120.300 0.077 0.000 2.425 194 Y HA 0.672 5.222 4.550 0.000 0.000 0.344 194 Y C -0.983 174.890 175.900 -0.045 0.000 0.969 194 Y CA -1.446 56.636 58.100 -0.030 0.000 1.052 194 Y CB 2.390 40.861 38.460 0.019 0.000 1.215 194 Y HN 0.522 nan 8.280 nan 0.000 0.451 195 V N 3.240 123.167 119.914 0.022 0.000 2.378 195 V HA 0.281 4.401 4.120 0.000 0.000 0.288 195 V C -0.805 175.176 176.094 -0.188 0.000 1.016 195 V CA -0.998 61.214 62.300 -0.146 0.000 0.840 195 V CB 1.264 32.938 31.823 -0.249 0.000 0.994 195 V HN 0.670 nan 8.190 nan 0.000 0.431 196 D N 3.716 123.967 120.400 -0.249 0.000 2.308 196 D HA 0.404 5.044 4.640 0.000 0.000 0.251 196 D C -0.784 175.240 176.300 -0.460 0.000 1.127 196 D CA 0.403 54.257 54.000 -0.245 0.000 0.876 196 D CB 1.147 41.853 40.800 -0.156 0.000 1.176 196 D HN 0.428 nan 8.370 nan 0.000 0.446 197 Y N 0.757 120.761 120.300 -0.492 0.000 2.485 197 Y HA 0.398 4.948 4.550 0.000 0.000 0.345 197 Y C 0.447 176.049 175.900 -0.497 0.000 0.998 197 Y CA -0.877 56.840 58.100 -0.637 0.000 1.059 197 Y CB 2.071 39.733 38.460 -1.330 0.000 1.234 197 Y HN 0.106 nan 8.280 nan 0.000 0.461 198 R N 3.576 124.036 120.500 -0.065 0.000 2.507 198 R HA 0.447 4.787 4.340 0.000 0.000 0.298 198 R C -2.186 174.191 176.300 0.129 0.000 1.087 198 R CA -0.866 55.258 56.100 0.040 0.000 0.917 198 R CB 0.828 31.164 30.300 0.060 0.000 1.173 198 R HN 0.616 nan 8.270 nan 0.000 0.472 199 L N 4.067 125.416 121.223 0.210 0.000 2.264 199 L HA 0.440 4.780 4.340 0.000 0.000 0.287 199 L C -0.929 176.098 176.870 0.262 0.000 1.039 199 L CA 0.136 55.121 54.840 0.240 0.000 0.829 199 L CB 1.262 43.492 42.059 0.287 0.000 1.211 199 L HN 0.577 nan 8.230 nan 0.000 0.427 200 E N 3.648 123.984 120.200 0.227 0.000 2.187 200 E HA 0.417 4.767 4.350 0.000 0.000 0.268 200 E C -0.996 175.704 176.600 0.165 0.000 0.896 200 E CA -1.002 55.517 56.400 0.199 0.000 0.766 200 E CB 2.015 31.823 29.700 0.179 0.000 1.142 200 E HN 0.417 nan 8.360 nan 0.000 0.408 201 R N 3.415 123.994 120.500 0.131 0.000 2.298 201 R HA 0.138 4.479 4.340 0.000 0.000 0.310 201 R C 0.358 176.681 176.300 0.038 0.000 1.068 201 R CA 0.100 56.243 56.100 0.072 0.000 0.957 201 R CB 0.264 30.598 30.300 0.056 0.000 1.003 201 R HN 0.533 nan 8.270 nan 0.000 0.454 202 I N 2.172 122.750 120.570 0.013 0.000 2.681 202 I HA 0.202 4.372 4.170 0.000 0.000 0.247 202 I C 0.315 176.428 176.117 -0.007 0.000 1.091 202 I CA 1.004 62.306 61.300 0.004 0.000 1.442 202 I CB -0.573 37.430 38.000 0.005 0.000 1.219 202 I HN 0.500 nan 8.210 nan 0.000 0.451 203 K N 1.404 121.793 120.400 -0.019 0.000 2.482 203 K HA 0.500 4.820 4.320 0.000 0.000 0.257 203 K C -0.628 175.945 176.600 -0.045 0.000 0.969 203 K CA -0.439 55.845 56.287 -0.004 0.000 0.842 203 K CB 2.998 35.530 32.500 0.054 0.000 1.359 203 K HN 0.230 nan 8.250 nan 0.000 0.441 204 E N -0.253 119.932 120.200 -0.025 0.000 2.390 204 E HA 0.803 5.153 4.350 0.000 0.000 0.277 204 E C -1.572 175.033 176.600 0.008 0.000 0.939 204 E CA -1.214 55.153 56.400 -0.055 0.000 0.769 204 E CB 2.176 31.794 29.700 -0.137 0.000 1.251 204 E HN 0.468 nan 8.360 nan 0.000 0.450 205 A N 2.344 125.183 122.820 0.032 0.000 2.547 205 A HA 0.510 4.831 4.320 0.000 0.000 0.297 205 A C -0.566 177.020 177.584 0.002 0.000 1.056 205 A CA -0.618 51.432 52.037 0.022 0.000 0.688 205 A CB 1.002 20.018 19.000 0.026 0.000 1.282 205 A HN 0.785 nan 8.150 nan 0.000 0.400 206 N N 1.011 119.698 118.700 -0.022 0.000 2.727 206 N HA -0.195 4.545 4.740 0.000 0.000 0.251 206 N C -0.167 175.321 175.510 -0.037 0.000 1.040 206 N CA 1.343 54.377 53.050 -0.025 0.000 0.712 206 N CB -1.194 37.284 38.487 -0.016 0.000 0.912 206 N HN 0.991 nan 8.380 nan 0.000 0.545 207 N N 0.159 118.828 118.700 -0.051 0.000 2.771 207 N HA -0.179 4.561 4.740 0.000 0.000 0.249 207 N C -0.609 174.843 175.510 -0.098 0.000 1.069 207 N CA 1.158 54.166 53.050 -0.070 0.000 0.688 207 N CB -0.729 37.719 38.487 -0.065 0.000 0.928 207 N HN 0.583 nan 8.380 nan 0.000 0.551 208 E N -3.104 117.021 120.200 -0.124 0.000 2.539 208 E HA -0.332 4.018 4.350 0.000 0.000 0.253 208 E C 0.392 176.866 176.600 -0.210 0.000 1.145 208 E CA 1.102 57.371 56.400 -0.219 0.000 0.738 208 E CB -1.333 28.260 29.700 -0.179 0.000 1.308 208 E HN 0.564 nan 8.360 nan 0.000 0.409 209 T N -1.014 113.473 114.554 -0.112 0.000 3.051 209 T HA -0.003 4.347 4.350 0.000 0.000 0.255 209 T C -0.164 174.530 174.700 -0.009 0.000 1.085 209 T CA 0.641 62.716 62.100 -0.042 0.000 1.109 209 T CB 0.090 68.958 68.868 -0.001 0.000 0.921 209 T HN 0.333 nan 8.240 nan 0.000 0.488 210 Y N 1.293 121.487 120.300 -0.176 0.000 2.361 210 Y HA 0.583 5.133 4.550 0.000 0.000 0.337 210 Y C -1.427 174.297 175.900 -0.293 0.000 0.965 210 Y CA -1.137 56.849 58.100 -0.191 0.000 1.091 210 Y CB 1.335 39.721 38.460 -0.124 0.000 1.182 210 Y HN -0.248 nan 8.280 nan 0.000 0.450 211 V N 6.047 125.382 119.914 -0.965 0.000 2.709 211 V HA 0.333 4.453 4.120 0.000 0.000 0.308 211 V C -0.989 174.607 176.094 -0.831 0.000 1.062 211 V CA -0.977 60.821 62.300 -0.838 0.000 0.901 211 V CB 1.962 33.131 31.823 -1.090 0.000 1.003 211 V HN 0.784 nan 8.190 nan 0.000 0.425 212 E N 3.325 123.238 120.200 -0.478 0.000 2.133 212 E HA 0.524 4.874 4.350 0.000 0.000 0.274 212 E C -0.903 175.612 176.600 -0.141 0.000 0.930 212 E CA -0.420 55.816 56.400 -0.274 0.000 0.770 212 E CB 1.557 31.200 29.700 -0.094 0.000 1.104 212 E HN 0.697 nan 8.360 nan 0.000 0.403 213 Q N 2.874 122.617 119.800 -0.095 0.000 2.365 213 Q HA 0.315 4.655 4.340 0.000 0.000 0.269 213 Q C -1.714 174.337 176.000 0.085 0.000 1.061 213 Q CA -0.839 54.969 55.803 0.008 0.000 0.816 213 Q CB 1.597 30.335 28.738 -0.001 0.000 1.325 213 Q HN 0.640 nan 8.270 nan 0.000 0.446 214 H N 1.233 120.317 119.070 0.024 0.000 2.768 214 H HA 0.521 5.077 4.556 0.000 0.000 0.371 214 H C -1.751 173.612 175.328 0.059 0.000 1.151 214 H CA -0.506 55.559 56.048 0.027 0.000 1.165 214 H CB 1.789 31.565 29.762 0.024 0.000 1.722 214 H HN 0.639 nan 8.280 nan 0.000 0.543 215 E N 4.002 123.900 120.200 -0.503 0.000 2.331 215 E HA 0.487 4.837 4.350 0.000 0.000 0.275 215 E C -1.856 174.536 176.600 -0.347 0.000 0.895 215 E CA -1.060 55.199 56.400 -0.235 0.000 0.753 215 E CB 2.542 32.216 29.700 -0.044 0.000 1.216 215 E HN 0.382 nan 8.360 nan 0.000 0.434 216 V N 2.583 122.433 119.914 -0.107 0.000 2.604 216 V HA 0.929 5.049 4.120 0.000 0.000 0.305 216 V C -1.498 174.519 176.094 -0.128 0.000 1.043 216 V CA -0.075 62.181 62.300 -0.073 0.000 0.888 216 V CB 1.378 33.213 31.823 0.021 0.000 0.995 216 V HN 0.791 nan 8.190 nan 0.000 0.429 217 A N 5.734 128.436 122.820 -0.197 0.000 2.408 217 A HA 0.825 5.145 4.320 0.000 0.000 0.295 217 A C -1.552 175.833 177.584 -0.333 0.000 1.040 217 A CA -0.460 51.304 52.037 -0.455 0.000 0.707 217 A CB 1.959 20.594 19.000 -0.607 0.000 1.235 217 A HN 1.128 nan 8.150 nan 0.000 0.418 218 V N 1.792 121.492 119.914 -0.357 0.000 2.525 218 V HA 0.716 4.836 4.120 0.000 0.000 0.299 218 V C 0.381 176.322 176.094 -0.255 0.000 1.034 218 V CA -0.313 61.843 62.300 -0.240 0.000 0.863 218 V CB 1.556 33.291 31.823 -0.147 0.000 0.999 218 V HN 1.338 nan 8.190 nan 0.000 0.423 219 A N 6.025 128.678 122.820 -0.279 0.000 2.301 219 A HA 0.994 5.315 4.320 0.000 0.000 0.312 219 A C -0.014 177.467 177.584 -0.171 0.000 1.182 219 A CA -0.547 51.354 52.037 -0.226 0.000 0.826 219 A CB 0.845 19.570 19.000 -0.457 0.000 1.134 219 A HN 1.035 nan 8.150 nan 0.000 0.501 220 R N 0.600 121.062 120.500 -0.063 0.000 2.733 220 R HA 0.612 4.952 4.340 0.000 0.000 0.272 220 R C -1.553 174.749 176.300 0.003 0.000 1.029 220 R CA -0.861 55.186 56.100 -0.089 0.000 0.888 220 R CB 0.468 30.770 30.300 0.003 0.000 1.251 220 R HN 0.461 nan 8.270 nan 0.000 0.464 221 Y N -0.122 120.290 120.300 0.187 0.000 2.286 221 Y HA 0.371 4.921 4.550 0.000 0.000 0.347 221 Y C 0.689 176.733 175.900 0.240 0.000 1.351 221 Y CA -1.215 57.043 58.100 0.264 0.000 1.640 221 Y CB 0.613 39.163 38.460 0.150 0.000 1.560 221 Y HN 0.607 nan 8.280 nan 0.000 0.574 222 C N 1.951 121.496 119.300 0.409 0.000 2.394 222 C HA 0.186 4.646 4.460 0.000 0.000 0.362 222 C C 1.211 176.261 174.990 0.100 0.000 1.268 222 C CA -0.630 58.450 59.018 0.103 0.000 1.828 222 C CB -1.155 26.592 27.740 0.012 0.000 2.442 222 C HN 0.765 nan 8.230 nan 0.000 0.549 223 D N 2.942 123.372 120.400 0.051 0.000 2.317 223 D HA 0.071 4.711 4.640 0.000 0.000 0.211 223 D C 0.945 177.258 176.300 0.022 0.000 0.966 223 D CA 0.529 54.557 54.000 0.047 0.000 0.876 223 D CB -0.020 40.800 40.800 0.033 0.000 0.927 223 D HN 0.661 nan 8.370 nan 0.000 0.519 224 L N 1.842 123.067 121.223 0.004 0.000 2.573 224 L HA 0.008 4.348 4.340 0.000 0.000 0.290 224 L C -1.694 175.178 176.870 0.004 0.000 1.247 224 L CA -1.073 53.765 54.840 -0.003 0.000 0.876 224 L CB -0.458 41.592 42.059 -0.016 0.000 1.123 224 L HN -0.119 nan 8.230 nan 0.000 0.505 225 P HA 0.022 nan 4.420 nan 0.000 0.265 225 P C -0.686 176.613 177.300 -0.001 0.000 1.193 225 P CA 0.029 63.129 63.100 0.001 0.000 0.765 225 P CB 0.822 32.522 31.700 -0.001 0.000 0.823 226 S N 1.746 117.445 115.700 -0.002 0.000 2.451 226 S HA 0.255 4.725 4.470 0.000 0.000 0.301 226 S C 0.626 175.223 174.600 -0.005 0.000 1.116 226 S CA -0.701 57.497 58.200 -0.003 0.000 1.093 226 S CB 0.495 63.691 63.200 -0.006 0.000 1.017 226 S HN 0.332 nan 8.310 nan 0.000 0.482 227 K N 3.196 123.593 120.400 -0.004 0.000 2.437 227 K HA 0.265 4.585 4.320 0.000 0.000 0.198 227 K C -0.413 176.183 176.600 -0.006 0.000 1.024 227 K CA 0.204 56.488 56.287 -0.005 0.000 1.148 227 K CB -0.282 32.215 32.500 -0.004 0.000 0.860 227 K HN 0.638 nan 8.250 nan 0.000 0.515 228 L N 0.000 121.219 121.223 -0.007 0.000 2.949 228 L HA 0.000 4.340 4.340 0.000 0.000 0.249 228 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 228 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502