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 3p2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEPLLVVGL GNPGPTYAKT RHNLGFMVAD VLAGRIGSAF KVHKKSGAEV DATA SEQUENCE VTGRLAGTTV VLAKPRISMN ESGRQVGPLA KFYSVPPQQI VVIHDELDID DATA SEQUENCE FGRIRLKLGG GEGGHNGLRS VASALGTKNF HRVRIGVGRP PGRKDPAAFV DATA SEQUENCE LENFTSAERA EVPTIVEQAA DATELLIAQG LEPAQNTVHA W 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 A N 0.483 123.318 122.820 0.024 0.000 1.770 2 A HA 0.726 5.149 4.320 0.172 0.000 0.169 2 A C -0.013 177.587 177.584 0.028 0.000 1.750 2 A CA 0.649 52.703 52.037 0.028 0.000 1.687 2 A CB 0.345 19.372 19.000 0.045 0.000 1.516 2 A HN 0.474 nan 8.150 nan 0.000 0.956 3 E N -0.115 120.111 120.200 0.043 0.000 2.987 3 E HA -0.087 4.366 4.350 0.172 0.000 0.173 3 E C -2.463 174.152 176.600 0.024 0.000 1.485 3 E CA 0.566 56.991 56.400 0.042 0.000 0.733 3 E CB -0.996 28.723 29.700 0.032 0.000 1.105 3 E HN 0.476 nan 8.360 nan 0.000 0.390 4 P HA 0.299 nan 4.420 nan 0.000 0.293 4 P C -0.193 177.090 177.300 -0.029 0.000 1.304 4 P CA -0.548 62.535 63.100 -0.029 0.000 0.767 4 P CB 0.690 32.338 31.700 -0.087 0.000 1.247 5 L N -0.228 120.966 121.223 -0.047 0.000 2.334 5 L HA 0.443 4.886 4.340 0.172 0.000 0.275 5 L C 0.178 177.011 176.870 -0.062 0.000 1.036 5 L CA -1.155 53.666 54.840 -0.031 0.000 0.807 5 L CB 1.235 43.277 42.059 -0.027 0.000 1.231 5 L HN 0.221 nan 8.230 nan 0.000 0.438 6 L N 3.223 124.423 121.223 -0.038 0.000 2.280 6 L HA 0.491 4.934 4.340 0.172 0.000 0.287 6 L C -0.680 176.173 176.870 -0.029 0.000 1.023 6 L CA -0.183 54.621 54.840 -0.059 0.000 0.819 6 L CB 1.550 43.583 42.059 -0.043 0.000 1.212 6 L HN 0.233 nan 8.230 nan 0.000 0.420 7 V N 6.166 126.061 119.914 -0.032 0.000 2.370 7 V HA 0.504 4.727 4.120 0.172 0.000 0.283 7 V C -0.276 175.826 176.094 0.013 0.000 1.023 7 V CA -0.622 61.678 62.300 -0.000 0.000 0.857 7 V CB 1.603 33.427 31.823 0.001 0.000 0.985 7 V HN 0.513 nan 8.190 nan 0.000 0.443 8 V N 3.915 123.840 119.914 0.018 0.000 2.448 8 V HA 0.713 4.936 4.120 0.172 0.000 0.295 8 V C 0.664 176.794 176.094 0.060 0.000 1.025 8 V CA -0.396 61.917 62.300 0.022 0.000 0.859 8 V CB 1.893 33.699 31.823 -0.027 0.000 0.988 8 V HN 0.933 nan 8.190 nan 0.000 0.431 9 G N 4.914 113.772 108.800 0.098 0.000 2.335 9 G HA2 0.649 4.712 3.960 0.172 0.000 0.316 9 G HA3 0.649 4.712 3.960 0.172 0.000 0.316 9 G C -0.797 174.252 174.900 0.248 0.000 1.129 9 G CA -0.510 44.690 45.100 0.166 0.000 0.899 9 G HN 0.587 nan 8.290 nan 0.000 0.448 10 L N 1.908 123.212 121.223 0.136 0.000 2.325 10 L HA 0.835 5.278 4.340 0.172 0.000 0.279 10 L C 0.795 177.502 176.870 -0.271 0.000 1.054 10 L CA -0.311 54.532 54.840 0.005 0.000 0.804 10 L CB 1.746 43.767 42.059 -0.063 0.000 1.200 10 L HN 0.771 nan 8.230 nan 0.000 0.436 11 G N 1.860 110.243 108.800 -0.694 0.000 2.349 11 G HA2 0.154 4.217 3.960 0.172 0.000 0.294 11 G HA3 0.154 4.217 3.960 0.172 0.000 0.294 11 G C -1.935 172.305 174.900 -1.099 0.000 1.380 11 G CA -0.738 43.642 45.100 -1.200 0.000 0.811 11 G HN 0.409 nan 8.290 nan 0.000 0.519 12 N N 1.456 119.660 118.700 -0.825 0.000 2.405 12 N HA 0.570 5.413 4.740 0.172 0.000 0.299 12 N C -2.535 172.843 175.510 -0.220 0.000 1.075 12 N CA -1.022 51.704 53.050 -0.541 0.000 0.884 12 N CB 2.470 40.431 38.487 -0.876 0.000 1.194 12 N HN 0.345 nan 8.380 nan 0.000 0.491 13 P HA 0.239 nan 4.420 nan 0.000 0.274 13 P C 0.173 177.607 177.300 0.224 0.000 1.231 13 P CA 0.255 63.477 63.100 0.203 0.000 0.790 13 P CB 0.722 32.502 31.700 0.132 0.000 0.951 14 G N 2.832 111.756 108.800 0.206 0.000 2.629 14 G HA2 -0.093 3.970 3.960 0.172 0.000 0.686 14 G HA3 -0.093 3.970 3.960 0.172 0.000 0.686 14 G C -2.401 172.597 174.900 0.163 0.000 1.232 14 G CA -0.529 44.677 45.100 0.178 0.000 0.803 14 G HN 0.261 nan 8.290 nan 0.000 0.638 15 P HA -0.012 nan 4.420 nan 0.000 0.217 15 P C 2.079 179.382 177.300 0.005 0.000 1.150 15 P CA 2.064 65.194 63.100 0.051 0.000 0.832 15 P CB 0.013 31.727 31.700 0.023 0.000 0.787 16 T N -1.494 113.021 114.554 -0.064 0.000 2.737 16 T HA -0.196 4.257 4.350 0.172 0.000 0.269 16 T C 1.083 175.548 174.700 -0.393 0.000 1.040 16 T CA 1.621 63.551 62.100 -0.284 0.000 1.142 16 T CB -0.785 67.797 68.868 -0.476 0.000 0.861 16 T HN 0.241 nan 8.240 nan 0.000 0.456 17 Y N -0.200 120.101 120.300 0.002 0.000 2.442 17 Y HA 0.561 5.211 4.550 0.165 0.000 0.250 17 Y C 2.341 178.245 175.900 0.006 0.000 1.113 17 Y CA -0.325 57.767 58.100 -0.014 0.000 1.273 17 Y CB -0.470 37.965 38.460 -0.041 0.000 1.138 17 Y HN 0.113 nan 8.280 nan 0.000 0.522 18 A N 1.172 124.097 122.820 0.175 0.000 2.001 18 A HA -0.315 4.108 4.320 0.172 0.000 0.224 18 A C 1.887 179.559 177.584 0.147 0.000 1.203 18 A CA 2.344 54.478 52.037 0.161 0.000 0.667 18 A CB -0.480 18.596 19.000 0.127 0.000 0.823 18 A HN 0.456 nan 8.150 nan 0.000 0.473 19 K N -0.463 120.008 120.400 0.119 0.000 2.373 19 K HA 0.094 4.516 4.320 0.172 0.000 0.202 19 K C 0.450 177.134 176.600 0.141 0.000 1.025 19 K CA 0.450 56.827 56.287 0.150 0.000 1.115 19 K CB 0.350 32.924 32.500 0.123 0.000 0.858 19 K HN 0.694 nan 8.250 nan 0.000 0.525 20 T N -1.766 112.829 114.554 0.068 0.000 2.788 20 T HA 0.165 4.618 4.350 0.172 0.000 0.287 20 T C 1.218 175.842 174.700 -0.126 0.000 1.007 20 T CA -0.540 61.522 62.100 -0.063 0.000 1.005 20 T CB 1.298 70.160 68.868 -0.011 0.000 1.012 20 T HN 0.047 nan 8.240 nan 0.000 0.530 21 R N -0.532 119.709 120.500 -0.431 0.000 2.096 21 R HA -0.096 4.347 4.340 0.172 0.000 0.235 21 R C 2.100 178.389 176.300 -0.019 0.000 1.127 21 R CA 1.248 57.072 56.100 -0.461 0.000 0.968 21 R CB -0.623 29.260 30.300 -0.694 0.000 0.861 21 R HN 0.684 nan 8.270 nan 0.000 0.440 22 H N 0.351 119.330 119.070 -0.152 0.000 2.567 22 H HA 0.017 4.685 4.556 0.187 0.000 0.276 22 H C 0.462 175.745 175.328 -0.077 0.000 1.016 22 H CA 0.780 56.771 56.048 -0.096 0.000 1.186 22 H CB -0.097 29.566 29.762 -0.165 0.000 1.351 22 H HN 0.071 nan 8.280 nan 0.000 0.605 23 N N -0.707 118.004 118.700 0.019 0.000 2.238 23 N HA 0.105 4.948 4.740 0.172 0.000 0.222 23 N C 1.348 176.908 175.510 0.082 0.000 1.133 23 N CA -0.059 52.953 53.050 -0.063 0.000 0.854 23 N CB 0.223 38.694 38.487 -0.026 0.000 1.041 23 N HN 0.257 nan 8.380 nan 0.000 0.510 24 L N -0.416 120.894 121.223 0.146 0.000 2.042 24 L HA -0.122 4.321 4.340 0.172 0.000 0.210 24 L C 2.325 179.276 176.870 0.136 0.000 1.076 24 L CA 1.455 56.401 54.840 0.176 0.000 0.749 24 L CB -0.641 41.535 42.059 0.194 0.000 0.893 24 L HN 0.317 nan 8.230 nan 0.000 0.432 25 G N -0.484 108.383 108.800 0.110 0.000 2.469 25 G HA2 -0.300 3.763 3.960 0.172 0.000 0.219 25 G HA3 -0.300 3.763 3.960 0.172 0.000 0.219 25 G C 1.368 176.422 174.900 0.256 0.000 1.150 25 G CA 0.545 45.727 45.100 0.136 0.000 0.763 25 G HN 0.169 nan 8.290 nan 0.000 0.561 26 F N 0.674 120.627 119.950 0.004 0.000 2.146 26 F HA 0.125 4.764 4.527 0.186 0.000 0.298 26 F C 2.951 178.754 175.800 0.005 0.000 1.096 26 F CA 0.598 58.583 58.000 -0.027 0.000 1.275 26 F CB -0.666 38.312 39.000 -0.037 0.000 1.008 26 F HN 0.080 nan 8.300 nan 0.000 0.480 27 M N -0.861 118.884 119.600 0.240 0.000 2.108 27 M HA -0.214 4.369 4.480 0.172 0.000 0.261 27 M C 2.154 178.518 176.300 0.108 0.000 1.066 27 M CA 1.407 56.795 55.300 0.147 0.000 1.107 27 M CB -0.689 31.987 32.600 0.127 0.000 1.356 27 M HN -0.074 nan 8.290 nan 0.000 0.406 28 V N 0.258 120.235 119.914 0.105 0.000 2.358 28 V HA -0.227 3.996 4.120 0.172 0.000 0.246 28 V C 2.625 178.774 176.094 0.092 0.000 1.047 28 V CA 1.934 64.280 62.300 0.076 0.000 1.035 28 V CB -1.252 30.608 31.823 0.061 0.000 0.658 28 V HN 0.519 nan 8.190 nan 0.000 0.452 29 A N -0.226 122.667 122.820 0.121 0.000 1.933 29 A HA -0.256 4.167 4.320 0.172 0.000 0.218 29 A C 1.997 179.726 177.584 0.241 0.000 1.175 29 A CA 1.998 54.135 52.037 0.167 0.000 0.628 29 A CB -0.581 18.499 19.000 0.133 0.000 0.814 29 A HN 0.532 nan 8.150 nan 0.000 0.444 30 D N -0.477 120.027 120.400 0.173 0.000 2.178 30 D HA -0.070 4.673 4.640 0.172 0.000 0.202 30 D C 2.013 178.392 176.300 0.132 0.000 0.974 30 D CA 1.130 55.253 54.000 0.206 0.000 0.841 30 D CB -0.146 40.721 40.800 0.111 0.000 0.953 30 D HN 0.235 nan 8.370 nan 0.000 0.478 31 V N 0.904 120.871 119.914 0.088 0.000 2.379 31 V HA -0.164 4.059 4.120 0.172 0.000 0.245 31 V C 2.607 178.718 176.094 0.029 0.000 1.044 31 V CA 0.913 63.242 62.300 0.048 0.000 1.036 31 V CB -0.285 31.558 31.823 0.034 0.000 0.664 31 V HN 0.180 nan 8.190 nan 0.000 0.453 32 L N 0.131 121.376 121.223 0.036 0.000 2.046 32 L HA -0.155 4.288 4.340 0.172 0.000 0.208 32 L C 2.700 179.545 176.870 -0.043 0.000 1.077 32 L CA 1.593 56.434 54.840 0.002 0.000 0.747 32 L CB -0.775 41.294 42.059 0.016 0.000 0.896 32 L HN 0.363 nan 8.230 nan 0.000 0.432 33 A N 0.218 123.006 122.820 -0.054 0.000 1.972 33 A HA -0.103 4.320 4.320 0.172 0.000 0.219 33 A C 2.353 179.865 177.584 -0.119 0.000 1.169 33 A CA 1.585 53.499 52.037 -0.205 0.000 0.635 33 A CB -1.085 17.680 19.000 -0.392 0.000 0.810 33 A HN 0.447 nan 8.150 nan 0.000 0.446 34 G N -0.909 107.867 108.800 -0.040 0.000 2.484 34 G HA2 -0.128 3.935 3.960 0.172 0.000 0.218 34 G HA3 -0.128 3.935 3.960 0.172 0.000 0.218 34 G C 1.695 176.575 174.900 -0.034 0.000 1.130 34 G CA 0.617 45.700 45.100 -0.027 0.000 0.784 34 G HN 0.566 nan 8.290 nan 0.000 0.543 35 R N -0.492 119.985 120.500 -0.038 0.000 2.127 35 R HA 0.256 4.699 4.340 0.172 0.000 0.217 35 R C 2.265 178.535 176.300 -0.049 0.000 1.074 35 R CA 0.313 56.392 56.100 -0.036 0.000 0.991 35 R CB -0.113 30.169 30.300 -0.030 0.000 0.895 35 R HN 0.358 nan 8.270 nan 0.000 0.450 36 I N -0.390 120.137 120.570 -0.071 0.000 2.617 36 I HA -0.012 4.261 4.170 0.172 0.000 0.256 36 I C 1.323 177.394 176.117 -0.078 0.000 1.167 36 I CA 1.047 62.297 61.300 -0.082 0.000 1.469 36 I CB 0.091 38.020 38.000 -0.119 0.000 1.098 36 I HN 0.443 nan 8.210 nan 0.000 0.436 37 G N 1.019 109.772 108.800 -0.078 0.000 2.176 37 G HA2 -0.242 3.821 3.960 0.172 0.000 0.232 37 G HA3 -0.242 3.821 3.960 0.172 0.000 0.232 37 G C 0.375 175.230 174.900 -0.074 0.000 0.986 37 G CA 0.261 45.323 45.100 -0.064 0.000 0.643 37 G HN 0.511 nan 8.290 nan 0.000 0.522 38 S N -0.523 115.109 115.700 -0.114 0.000 2.566 38 S HA 0.922 5.495 4.470 0.172 0.000 0.298 38 S C 0.159 174.660 174.600 -0.165 0.000 1.083 38 S CA 0.426 58.555 58.200 -0.119 0.000 0.978 38 S CB 2.431 65.556 63.200 -0.124 0.000 1.073 38 S HN 1.873 nan 8.310 nan 0.000 0.491 39 A N 1.400 124.158 122.820 -0.104 0.000 2.271 39 A HA 0.713 5.136 4.320 0.172 0.000 0.288 39 A C -0.481 177.048 177.584 -0.093 0.000 1.094 39 A CA -0.679 51.323 52.037 -0.058 0.000 0.828 39 A CB -0.178 18.833 19.000 0.019 0.000 1.091 39 A HN 0.717 nan 8.150 nan 0.000 0.493 40 F N 1.011 120.934 119.950 -0.045 0.000 2.429 40 F HA 0.360 4.991 4.527 0.174 0.000 0.348 40 F C 0.955 176.734 175.800 -0.034 0.000 1.109 40 F CA 0.689 58.658 58.000 -0.050 0.000 1.232 40 F CB 0.899 39.849 39.000 -0.084 0.000 1.157 40 F HN 0.293 nan 8.300 nan 0.000 0.564 41 K N 1.553 122.048 120.400 0.158 0.000 2.385 41 K HA 0.511 4.934 4.320 0.172 0.000 0.248 41 K C -1.158 175.503 176.600 0.102 0.000 0.955 41 K CA -0.915 55.428 56.287 0.093 0.000 0.816 41 K CB 2.343 34.875 32.500 0.052 0.000 1.250 41 K HN 0.253 nan 8.250 nan 0.000 0.434 42 V N 2.727 122.678 119.914 0.062 0.000 2.508 42 V HA 0.015 4.238 4.120 0.172 0.000 0.281 42 V C 0.647 176.773 176.094 0.053 0.000 1.041 42 V CA -0.363 61.970 62.300 0.054 0.000 1.016 42 V CB 0.308 32.144 31.823 0.021 0.000 0.984 42 V HN 0.576 nan 8.190 nan 0.000 0.478 43 H N 6.689 125.737 119.070 -0.036 0.000 3.004 43 H HA 0.113 4.772 4.556 0.172 0.000 0.267 43 H C 1.273 176.529 175.328 -0.119 0.000 1.165 43 H CA -0.249 55.742 56.048 -0.095 0.000 1.450 43 H CB 0.727 30.419 29.762 -0.117 0.000 1.488 43 H HN 0.846 nan 8.280 nan 0.000 0.478 44 K N 4.116 124.339 120.400 -0.295 0.000 2.209 44 K HA -0.100 4.323 4.320 0.172 0.000 0.204 44 K C 0.918 177.394 176.600 -0.207 0.000 1.048 44 K CA 0.784 56.951 56.287 -0.200 0.000 0.940 44 K CB 0.220 32.633 32.500 -0.146 0.000 0.729 44 K HN 0.247 nan 8.250 nan 0.000 0.451 45 K N 0.901 121.064 120.400 -0.396 0.000 2.459 45 K HA 0.025 4.448 4.320 0.172 0.000 0.193 45 K C 1.633 178.206 176.600 -0.045 0.000 1.030 45 K CA 1.114 57.276 56.287 -0.208 0.000 1.026 45 K CB 0.635 32.992 32.500 -0.238 0.000 0.809 45 K HN 0.471 nan 8.250 nan 0.000 0.504 46 S N -2.568 113.166 115.700 0.056 0.000 2.631 46 S HA 0.213 4.786 4.470 0.172 0.000 0.246 46 S C 1.375 176.009 174.600 0.056 0.000 1.068 46 S CA 0.488 58.745 58.200 0.094 0.000 0.995 46 S CB 0.774 64.041 63.200 0.113 0.000 0.944 46 S HN 0.219 nan 8.310 nan 0.000 0.529 47 G N 1.460 110.292 108.800 0.052 0.000 2.179 47 G HA2 -0.072 3.990 3.960 0.172 0.000 0.260 47 G HA3 -0.072 3.990 3.960 0.172 0.000 0.260 47 G C 0.311 175.229 174.900 0.030 0.000 0.977 47 G CA 0.089 45.205 45.100 0.026 0.000 0.641 47 G HN 1.342 nan 8.290 nan 0.000 0.533 48 A N -0.183 122.664 122.820 0.046 0.000 2.286 48 A HA 0.706 5.129 4.320 0.172 0.000 0.286 48 A C 0.305 177.911 177.584 0.037 0.000 1.097 48 A CA -0.232 51.815 52.037 0.017 0.000 0.821 48 A CB 0.555 19.546 19.000 -0.015 0.000 1.076 48 A HN 0.382 nan 8.150 nan 0.000 0.490 49 E N 0.108 120.304 120.200 -0.008 0.000 2.259 49 E HA 0.479 4.932 4.350 0.172 0.000 0.281 49 E C -1.124 175.593 176.600 0.195 0.000 1.027 49 E CA -0.210 56.215 56.400 0.042 0.000 0.838 49 E CB 1.475 31.086 29.700 -0.148 0.000 1.066 49 E HN 0.343 nan 8.360 nan 0.000 0.401 50 V N 3.161 123.242 119.914 0.279 0.000 3.007 50 V HA 0.428 4.651 4.120 0.172 0.000 0.311 50 V C -0.661 175.473 176.094 0.067 0.000 1.120 50 V CA -0.795 61.633 62.300 0.214 0.000 0.980 50 V CB 2.482 34.363 31.823 0.096 0.000 1.033 50 V HN 0.375 nan 8.190 nan 0.000 0.429 51 V N 2.240 122.078 119.914 -0.128 0.000 2.686 51 V HA 0.701 4.924 4.120 0.172 0.000 0.306 51 V C -0.222 175.762 176.094 -0.184 0.000 1.065 51 V CA -0.397 61.726 62.300 -0.295 0.000 0.894 51 V CB 2.549 33.966 31.823 -0.677 0.000 1.004 51 V HN 1.063 nan 8.190 nan 0.000 0.424 52 T N 0.940 115.416 114.554 -0.130 0.000 2.887 52 T HA 0.988 5.441 4.350 0.172 0.000 0.288 52 T C -0.030 174.614 174.700 -0.095 0.000 1.021 52 T CA -0.044 61.992 62.100 -0.107 0.000 1.000 52 T CB 2.128 70.968 68.868 -0.046 0.000 1.034 52 T HN 1.533 nan 8.240 nan 0.000 0.467 53 G N 1.149 109.896 108.800 -0.088 0.000 2.344 53 G HA2 0.375 4.438 3.960 0.172 0.000 0.282 53 G HA3 0.375 4.438 3.960 0.172 0.000 0.282 53 G C -1.732 173.131 174.900 -0.063 0.000 1.281 53 G CA -1.120 43.938 45.100 -0.069 0.000 0.877 53 G HN 0.725 nan 8.290 nan 0.000 0.494 54 R N -0.174 120.294 120.500 -0.053 0.000 2.265 54 R HA 0.654 5.097 4.340 0.172 0.000 0.319 54 R C -1.339 174.932 176.300 -0.048 0.000 1.006 54 R CA -0.527 55.546 56.100 -0.045 0.000 0.880 54 R CB 1.188 31.467 30.300 -0.035 0.000 1.077 54 R HN 0.506 nan 8.270 nan 0.000 0.454 55 L N 1.390 122.585 121.223 -0.046 0.000 2.516 55 L HA 0.355 4.798 4.340 0.172 0.000 0.267 55 L C -0.105 176.743 176.870 -0.038 0.000 0.957 55 L CA 0.354 55.167 54.840 -0.044 0.000 0.860 55 L CB 1.811 43.839 42.059 -0.051 0.000 1.265 55 L HN 0.835 nan 8.230 nan 0.000 0.403 56 A N 3.603 126.404 122.820 -0.033 0.000 2.872 56 A HA 0.173 4.596 4.320 0.172 0.000 0.273 56 A C 1.522 179.089 177.584 -0.028 0.000 1.442 56 A CA 1.478 53.497 52.037 -0.030 0.000 0.801 56 A CB -2.237 16.743 19.000 -0.033 0.000 1.031 56 A HN 2.582 nan 8.150 nan 0.000 0.582 57 G N -3.674 105.110 108.800 -0.026 0.000 2.176 57 G HA2 0.121 4.183 3.960 0.172 0.000 0.253 57 G HA3 0.121 4.183 3.960 0.172 0.000 0.253 57 G C 0.832 175.718 174.900 -0.023 0.000 0.979 57 G CA 1.565 46.651 45.100 -0.023 0.000 0.641 57 G HN 2.561 nan 8.290 nan 0.000 0.530 58 T N -0.920 113.618 114.554 -0.027 0.000 2.778 58 T HA 0.626 5.078 4.350 0.172 0.000 0.293 58 T C -0.200 174.480 174.700 -0.033 0.000 1.144 58 T CA 0.644 62.728 62.100 -0.027 0.000 1.010 58 T CB 1.525 70.378 68.868 -0.026 0.000 1.325 58 T HN 0.275 nan 8.240 nan 0.000 0.515 59 T N 1.988 116.522 114.554 -0.033 0.000 2.794 59 T HA 0.583 5.036 4.350 0.172 0.000 0.296 59 T C -0.557 174.105 174.700 -0.063 0.000 0.949 59 T CA -0.235 61.839 62.100 -0.043 0.000 1.101 59 T CB 0.487 69.336 68.868 -0.031 0.000 0.905 59 T HN 0.410 nan 8.240 nan 0.000 0.516 60 V N 3.898 123.762 119.914 -0.083 0.000 2.914 60 V HA 0.561 4.783 4.120 0.172 0.000 0.314 60 V C -0.538 175.462 176.094 -0.156 0.000 1.084 60 V CA -0.768 61.469 62.300 -0.105 0.000 0.963 60 V CB 2.533 34.306 31.823 -0.083 0.000 1.025 60 V HN 0.622 nan 8.190 nan 0.000 0.432 61 V N 4.628 124.425 119.914 -0.196 0.000 2.376 61 V HA 0.447 4.670 4.120 0.172 0.000 0.287 61 V C -0.651 175.351 176.094 -0.153 0.000 1.015 61 V CA -0.473 61.670 62.300 -0.261 0.000 0.834 61 V CB 1.490 33.005 31.823 -0.513 0.000 1.001 61 V HN 0.617 nan 8.190 nan 0.000 0.428 62 L N 5.261 126.420 121.223 -0.108 0.000 2.295 62 L HA 0.935 5.378 4.340 0.172 0.000 0.285 62 L C 0.114 177.048 176.870 0.105 0.000 1.035 62 L CA 0.153 54.985 54.840 -0.014 0.000 0.806 62 L CB 1.250 43.278 42.059 -0.053 0.000 1.214 62 L HN 0.754 nan 8.230 nan 0.000 0.426 63 A N 4.842 127.741 122.820 0.132 0.000 2.498 63 A HA 0.836 5.259 4.320 0.172 0.000 0.298 63 A C -1.191 176.409 177.584 0.027 0.000 1.075 63 A CA -0.759 51.352 52.037 0.123 0.000 0.714 63 A CB 1.391 20.397 19.000 0.011 0.000 1.299 63 A HN 0.625 nan 8.150 nan 0.000 0.407 64 K N 1.519 121.845 120.400 -0.123 0.000 2.541 64 K HA 0.469 4.892 4.320 0.172 0.000 0.250 64 K C -3.052 173.463 176.600 -0.141 0.000 0.950 64 K CA -1.613 54.506 56.287 -0.280 0.000 0.805 64 K CB 2.546 34.478 32.500 -0.946 0.000 1.166 64 K HN 0.367 nan 8.250 nan 0.000 0.430 65 P HA 0.096 nan 4.420 nan 0.000 0.276 65 P C -0.752 176.600 177.300 0.087 0.000 1.230 65 P CA -0.427 62.703 63.100 0.049 0.000 0.776 65 P CB 0.471 32.208 31.700 0.061 0.000 0.888 66 R N 2.916 123.434 120.500 0.031 0.000 3.130 66 R HA 0.566 5.009 4.340 0.172 0.000 0.348 66 R C -0.365 175.956 176.300 0.036 0.000 1.241 66 R CA -0.291 55.834 56.100 0.042 0.000 1.141 66 R CB -0.254 30.044 30.300 -0.004 0.000 1.453 66 R HN 0.373 nan 8.270 nan 0.000 0.590 67 I N -0.023 120.567 120.570 0.034 0.000 2.865 67 I HA 0.281 4.554 4.170 0.172 0.000 0.302 67 I C -0.565 175.540 176.117 -0.019 0.000 1.140 67 I CA -0.905 60.399 61.300 0.006 0.000 1.021 67 I CB 2.715 40.716 38.000 0.002 0.000 1.233 67 I HN 0.217 nan 8.210 nan 0.000 0.427 68 S N 5.686 121.357 115.700 -0.048 0.000 2.558 68 S HA 0.018 4.591 4.470 0.172 0.000 0.288 68 S C 1.006 175.548 174.600 -0.096 0.000 1.318 68 S CA -0.340 57.798 58.200 -0.103 0.000 1.056 68 S CB 0.885 64.026 63.200 -0.098 0.000 0.853 68 S HN 0.716 nan 8.310 nan 0.000 0.505 69 M N 3.399 122.912 119.600 -0.145 0.000 2.186 69 M HA -0.308 4.275 4.480 0.172 0.000 0.249 69 M C 1.632 177.899 176.300 -0.054 0.000 1.081 69 M CA 1.874 57.105 55.300 -0.115 0.000 1.072 69 M CB -1.089 31.432 32.600 -0.133 0.000 1.318 69 M HN 0.712 nan 8.290 nan 0.000 0.405 70 N N -0.219 118.452 118.700 -0.048 0.000 2.205 70 N HA -0.148 4.695 4.740 0.172 0.000 0.186 70 N C 0.813 176.312 175.510 -0.017 0.000 1.015 70 N CA 1.679 54.714 53.050 -0.024 0.000 0.862 70 N CB -0.045 38.426 38.487 -0.026 0.000 0.986 70 N HN 0.598 nan 8.380 nan 0.000 0.429 71 E N -1.492 118.695 120.200 -0.023 0.000 2.548 71 E HA 0.252 4.705 4.350 0.172 0.000 0.206 71 E C 1.222 177.813 176.600 -0.015 0.000 1.005 71 E CA -0.211 56.180 56.400 -0.015 0.000 0.951 71 E CB 0.502 30.195 29.700 -0.012 0.000 1.035 71 E HN 0.108 nan 8.360 nan 0.000 0.470 72 S N 0.618 116.306 115.700 -0.021 0.000 2.392 72 S HA -0.219 4.354 4.470 0.172 0.000 0.232 72 S C 2.134 176.718 174.600 -0.026 0.000 1.041 72 S CA 1.369 59.557 58.200 -0.021 0.000 1.026 72 S CB -0.542 62.641 63.200 -0.028 0.000 0.845 72 S HN 0.580 nan 8.310 nan 0.000 0.465 73 G N 1.978 110.762 108.800 -0.027 0.000 2.503 73 G HA2 -0.271 3.792 3.960 0.172 0.000 0.221 73 G HA3 -0.271 3.792 3.960 0.172 0.000 0.221 73 G C 1.426 176.315 174.900 -0.019 0.000 1.131 73 G CA 0.641 45.722 45.100 -0.031 0.000 0.756 73 G HN 0.408 nan 8.290 nan 0.000 0.572 74 R N -0.167 120.327 120.500 -0.010 0.000 2.127 74 R HA -0.082 4.361 4.340 0.172 0.000 0.238 74 R C 2.622 178.923 176.300 0.001 0.000 1.134 74 R CA 1.579 57.678 56.100 -0.001 0.000 0.975 74 R CB -0.194 30.107 30.300 0.001 0.000 0.865 74 R HN 0.535 nan 8.270 nan 0.000 0.447 75 Q N -0.670 119.127 119.800 -0.005 0.000 2.390 75 Q HA 0.047 4.490 4.340 0.172 0.000 0.216 75 Q C 2.163 178.154 176.000 -0.014 0.000 0.916 75 Q CA 0.345 56.146 55.803 -0.003 0.000 0.911 75 Q CB 0.420 29.157 28.738 -0.002 0.000 1.035 75 Q HN 0.072 nan 8.270 nan 0.000 0.541 76 V N 0.930 120.827 119.914 -0.029 0.000 2.343 76 V HA -0.184 4.039 4.120 0.172 0.000 0.247 76 V C 2.182 178.256 176.094 -0.034 0.000 1.051 76 V CA 2.104 64.375 62.300 -0.048 0.000 1.036 76 V CB -1.111 30.658 31.823 -0.090 0.000 0.654 76 V HN 0.493 nan 8.190 nan 0.000 0.451 77 G N 0.642 109.428 108.800 -0.024 0.000 2.511 77 G HA2 -0.191 3.872 3.960 0.172 0.000 0.216 77 G HA3 -0.191 3.872 3.960 0.172 0.000 0.216 77 G C -0.164 174.754 174.900 0.029 0.000 1.218 77 G CA 1.171 46.269 45.100 -0.003 0.000 0.788 77 G HN 0.489 nan 8.290 nan 0.000 0.560 78 P HA -0.099 nan 4.420 nan 0.000 0.216 78 P C 1.997 179.359 177.300 0.103 0.000 1.150 78 P CA 0.595 63.737 63.100 0.071 0.000 0.843 78 P CB -0.083 31.653 31.700 0.060 0.000 0.787 79 L N -0.639 120.614 121.223 0.050 0.000 2.083 79 L HA -0.092 4.351 4.340 0.172 0.000 0.209 79 L C 2.219 179.200 176.870 0.184 0.000 1.083 79 L CA 1.912 56.778 54.840 0.045 0.000 0.752 79 L CB -1.514 40.514 42.059 -0.051 0.000 0.899 79 L HN -0.122 nan 8.230 nan 0.000 0.433 80 A N -0.937 121.952 122.820 0.114 0.000 1.898 80 A HA -0.222 4.201 4.320 0.172 0.000 0.216 80 A C 2.362 180.035 177.584 0.149 0.000 1.181 80 A CA 1.832 53.942 52.037 0.121 0.000 0.620 80 A CB -0.441 18.589 19.000 0.050 0.000 0.819 80 A HN 0.442 nan 8.150 nan 0.000 0.442 81 K N -1.740 118.734 120.400 0.124 0.000 2.155 81 K HA -0.032 4.391 4.320 0.172 0.000 0.203 81 K C 1.670 178.331 176.600 0.101 0.000 1.052 81 K CA 1.159 57.504 56.287 0.097 0.000 0.948 81 K CB -0.265 32.280 32.500 0.075 0.000 0.728 81 K HN 0.497 nan 8.250 nan 0.000 0.448 82 F N 0.176 120.115 119.950 -0.018 0.000 2.161 82 F HA -0.226 4.404 4.527 0.172 0.000 0.300 82 F C 1.171 176.824 175.800 -0.245 0.000 1.089 82 F CA 1.542 59.460 58.000 -0.136 0.000 1.282 82 F CB 0.082 38.977 39.000 -0.175 0.000 1.010 82 F HN 0.013 nan 8.300 nan 0.000 0.485 83 Y N -0.385 120.018 120.300 0.172 0.000 2.485 83 Y HA 0.268 4.920 4.550 0.171 0.000 0.260 83 Y C 1.177 177.087 175.900 0.018 0.000 1.173 83 Y CA 0.190 58.335 58.100 0.075 0.000 1.252 83 Y CB -0.169 38.366 38.460 0.124 0.000 1.123 83 Y HN -0.114 nan 8.280 nan 0.000 0.524 84 S N 0.390 116.158 115.700 0.113 0.000 3.706 84 S HA -0.131 4.442 4.470 0.172 0.000 0.363 84 S C -0.225 174.429 174.600 0.090 0.000 0.999 84 S CA 0.225 58.467 58.200 0.069 0.000 1.143 84 S CB -1.750 61.468 63.200 0.030 0.000 0.902 84 S HN 0.134 nan 8.310 nan 0.000 0.476 85 V N 3.463 123.444 119.914 0.111 0.000 2.406 85 V HA 0.375 4.598 4.120 0.172 0.000 0.272 85 V C -1.120 175.016 176.094 0.070 0.000 1.043 85 V CA -1.539 60.815 62.300 0.089 0.000 0.915 85 V CB 1.040 32.917 31.823 0.089 0.000 0.988 85 V HN 0.267 nan 8.190 nan 0.000 0.466 86 P HA 0.279 nan 4.420 nan 0.000 0.278 86 P C -2.431 174.918 177.300 0.082 0.000 1.238 86 P CA -1.873 61.266 63.100 0.065 0.000 0.794 86 P CB 1.018 32.753 31.700 0.059 0.000 0.955 87 P HA -0.191 nan 4.420 nan 0.000 0.217 87 P C 1.452 178.843 177.300 0.152 0.000 1.148 87 P CA 1.685 64.864 63.100 0.132 0.000 0.834 87 P CB -0.002 31.779 31.700 0.136 0.000 0.783 88 Q N -0.993 118.875 119.800 0.113 0.000 2.291 88 Q HA -0.083 4.360 4.340 0.172 0.000 0.205 88 Q C 1.595 177.748 176.000 0.255 0.000 0.970 88 Q CA 1.123 57.007 55.803 0.135 0.000 0.876 88 Q CB -0.569 28.235 28.738 0.110 0.000 0.935 88 Q HN 0.439 nan 8.270 nan 0.000 0.455 89 Q N -0.370 119.533 119.800 0.171 0.000 2.212 89 Q HA 0.244 4.687 4.340 0.172 0.000 0.213 89 Q C -0.572 175.503 176.000 0.126 0.000 0.874 89 Q CA -0.072 55.812 55.803 0.136 0.000 0.965 89 Q CB 0.610 29.395 28.738 0.077 0.000 1.074 89 Q HN 0.324 nan 8.270 nan 0.000 0.473 90 I N 0.849 121.529 120.570 0.183 0.000 2.378 90 I HA 0.281 4.554 4.170 0.172 0.000 0.291 90 I C -0.600 175.644 176.117 0.212 0.000 0.992 90 I CA -0.910 60.468 61.300 0.129 0.000 1.154 90 I CB 1.939 39.971 38.000 0.054 0.000 1.315 90 I HN -0.250 nan 8.210 nan 0.000 0.448 91 V N 7.251 127.245 119.914 0.133 0.000 2.409 91 V HA 0.381 4.604 4.120 0.172 0.000 0.291 91 V C -0.185 175.981 176.094 0.120 0.000 1.020 91 V CA -0.679 61.720 62.300 0.166 0.000 0.848 91 V CB 1.957 33.834 31.823 0.090 0.000 0.990 91 V HN 0.379 nan 8.190 nan 0.000 0.430 92 V N 6.665 126.691 119.914 0.188 0.000 2.384 92 V HA 0.498 4.721 4.120 0.172 0.000 0.287 92 V C -0.179 176.031 176.094 0.192 0.000 1.020 92 V CA -0.416 61.969 62.300 0.142 0.000 0.850 92 V CB 1.648 33.535 31.823 0.107 0.000 0.987 92 V HN 0.701 nan 8.190 nan 0.000 0.436 93 I N 6.170 126.810 120.570 0.117 0.000 2.365 93 I HA 0.601 4.874 4.170 0.172 0.000 0.291 93 I C -0.039 176.130 176.117 0.087 0.000 1.004 93 I CA 0.114 61.453 61.300 0.064 0.000 1.311 93 I CB 0.876 38.905 38.000 0.048 0.000 1.401 93 I HN 0.943 nan 8.210 nan 0.000 0.491 94 H N 2.486 121.532 119.070 -0.039 0.000 3.042 94 H HA 0.439 5.085 4.556 0.150 0.000 0.346 94 H C -1.742 173.601 175.328 0.025 0.000 1.294 94 H CA -1.296 54.699 56.048 -0.089 0.000 1.141 94 H CB 0.677 30.208 29.762 -0.385 0.000 1.872 94 H HN 0.519 nan 8.280 nan 0.000 0.541 95 D N 0.563 121.102 120.400 0.231 0.000 2.362 95 D HA 0.278 5.021 4.640 0.172 0.000 0.242 95 D C -0.350 176.160 176.300 0.351 0.000 1.132 95 D CA -0.297 53.850 54.000 0.246 0.000 0.907 95 D CB 2.053 43.035 40.800 0.302 0.000 1.195 95 D HN 0.632 nan 8.370 nan 0.000 0.429 96 E N 0.813 121.150 120.200 0.228 0.000 2.260 96 E HA 0.255 4.708 4.350 0.172 0.000 0.266 96 E C -0.206 176.512 176.600 0.197 0.000 0.887 96 E CA -0.613 55.925 56.400 0.230 0.000 0.777 96 E CB 1.427 31.193 29.700 0.111 0.000 1.205 96 E HN 0.434 nan 8.360 nan 0.000 0.414 97 L N 2.470 123.812 121.223 0.199 0.000 2.131 97 L HA 0.062 4.505 4.340 0.172 0.000 0.206 97 L C 0.762 177.699 176.870 0.111 0.000 1.087 97 L CA 0.695 55.639 54.840 0.173 0.000 0.767 97 L CB 0.096 42.245 42.059 0.151 0.000 0.917 97 L HN 0.550 nan 8.230 nan 0.000 0.441 98 D N 0.368 120.818 120.400 0.083 0.000 2.358 98 D HA 0.160 4.903 4.640 0.172 0.000 0.241 98 D C 0.255 176.561 176.300 0.010 0.000 1.094 98 D CA 0.787 54.810 54.000 0.037 0.000 0.907 98 D CB 0.243 41.057 40.800 0.023 0.000 0.893 98 D HN 0.265 nan 8.370 nan 0.000 0.528 99 I N 0.299 120.887 120.570 0.030 0.000 2.656 99 I HA 0.076 4.349 4.170 0.172 0.000 0.292 99 I C -0.389 175.758 176.117 0.049 0.000 1.144 99 I CA -0.988 60.310 61.300 -0.003 0.000 1.038 99 I CB 2.623 40.596 38.000 -0.044 0.000 1.244 99 I HN -0.379 nan 8.210 nan 0.000 0.420 100 D N 4.030 124.454 120.400 0.041 0.000 2.449 100 D HA 0.015 4.758 4.640 0.172 0.000 0.236 100 D C -0.350 176.034 176.300 0.141 0.000 1.149 100 D CA 0.419 54.480 54.000 0.101 0.000 0.878 100 D CB 0.470 41.316 40.800 0.077 0.000 1.198 100 D HN 0.178 nan 8.370 nan 0.000 0.446 101 F N 1.430 121.427 119.950 0.079 0.000 2.623 101 F HA 0.261 4.879 4.527 0.152 0.000 0.383 101 F C 1.609 177.446 175.800 0.061 0.000 1.077 101 F CA 1.373 59.433 58.000 0.100 0.000 1.268 101 F CB 0.163 39.243 39.000 0.134 0.000 1.053 101 F HN 0.503 nan 8.300 nan 0.000 0.571 102 G N 4.326 112.717 108.800 -0.682 0.000 2.194 102 G HA2 -0.222 3.841 3.960 0.172 0.000 0.236 102 G HA3 -0.222 3.841 3.960 0.172 0.000 0.236 102 G C 0.353 175.117 174.900 -0.227 0.000 0.987 102 G CA -0.195 44.599 45.100 -0.509 0.000 0.635 102 G HN 0.675 nan 8.290 nan 0.000 0.520 103 R N 0.084 120.494 120.500 -0.149 0.000 2.457 103 R HA 0.745 5.188 4.340 0.172 0.000 0.284 103 R C 0.024 176.260 176.300 -0.106 0.000 1.024 103 R CA -0.429 55.611 56.100 -0.101 0.000 1.025 103 R CB 1.014 31.262 30.300 -0.086 0.000 1.063 103 R HN 0.350 nan 8.270 nan 0.000 0.493 104 I N 2.879 123.399 120.570 -0.084 0.000 2.499 104 I HA 0.401 4.674 4.170 0.172 0.000 0.288 104 I C -0.045 176.046 176.117 -0.044 0.000 1.048 104 I CA -0.822 60.440 61.300 -0.065 0.000 1.062 104 I CB 1.794 39.771 38.000 -0.038 0.000 1.238 104 I HN 0.172 nan 8.210 nan 0.000 0.426 105 R N 6.073 126.534 120.500 -0.065 0.000 2.807 105 R HA 0.744 5.187 4.340 0.172 0.000 0.276 105 R C -1.289 175.066 176.300 0.090 0.000 0.979 105 R CA -0.991 55.085 56.100 -0.039 0.000 0.928 105 R CB 2.606 32.755 30.300 -0.251 0.000 1.191 105 R HN 0.515 nan 8.270 nan 0.000 0.471 106 L N 1.220 122.610 121.223 0.279 0.000 2.346 106 L HA 0.614 5.057 4.340 0.172 0.000 0.274 106 L C -0.072 176.895 176.870 0.162 0.000 1.007 106 L CA -0.615 54.323 54.840 0.163 0.000 0.818 106 L CB 1.923 44.049 42.059 0.111 0.000 1.284 106 L HN 0.396 nan 8.230 nan 0.000 0.424 107 K N 2.312 122.790 120.400 0.131 0.000 2.551 107 K HA 0.613 5.036 4.320 0.172 0.000 0.269 107 K C -2.085 174.555 176.600 0.067 0.000 0.949 107 K CA -0.801 55.541 56.287 0.092 0.000 0.849 107 K CB 2.693 35.218 32.500 0.043 0.000 1.411 107 K HN 0.399 nan 8.250 nan 0.000 0.432 108 L N 3.010 124.221 121.223 -0.020 0.000 2.325 108 L HA 0.626 5.069 4.340 0.172 0.000 0.281 108 L C 0.204 176.940 176.870 -0.223 0.000 1.004 108 L CA 1.162 55.876 54.840 -0.209 0.000 0.823 108 L CB 1.062 42.979 42.059 -0.237 0.000 1.236 108 L HN 0.913 nan 8.230 nan 0.000 0.415 109 G N 3.198 111.791 108.800 -0.345 0.000 2.601 109 G HA2 0.298 4.361 3.960 0.172 0.000 0.252 109 G HA3 0.298 4.361 3.960 0.172 0.000 0.252 109 G C 0.476 175.232 174.900 -0.241 0.000 1.294 109 G CA -0.160 44.738 45.100 -0.337 0.000 0.912 109 G HN 2.365 nan 8.290 nan 0.000 0.574 110 G N -2.135 106.560 108.800 -0.175 0.000 2.660 110 G HA2 0.479 4.542 3.960 0.172 0.000 0.215 110 G HA3 0.479 4.542 3.960 0.172 0.000 0.215 110 G C 1.197 176.030 174.900 -0.112 0.000 1.345 110 G CA 0.760 45.791 45.100 -0.115 0.000 0.877 110 G HN 2.598 nan 8.290 nan 0.000 0.549 111 G N -1.204 107.556 108.800 -0.068 0.000 2.684 111 G HA2 0.497 4.560 3.960 0.172 0.000 0.255 111 G HA3 0.497 4.560 3.960 0.172 0.000 0.255 111 G C 0.569 175.439 174.900 -0.050 0.000 1.219 111 G CA 0.647 45.719 45.100 -0.048 0.000 0.901 111 G HN 0.890 nan 8.290 nan 0.000 0.548 112 E N -0.209 119.976 120.200 -0.025 0.000 2.562 112 E HA 0.294 4.747 4.350 0.172 0.000 0.214 112 E C 1.450 178.065 176.600 0.025 0.000 0.979 112 E CA 0.123 56.511 56.400 -0.020 0.000 1.002 112 E CB 0.701 30.399 29.700 -0.004 0.000 1.048 112 E HN 0.896 nan 8.360 nan 0.000 0.488 113 G N 1.446 110.267 108.800 0.036 0.000 2.566 113 G HA2 -0.375 3.688 3.960 0.172 0.000 0.280 113 G HA3 -0.375 3.688 3.960 0.172 0.000 0.280 113 G C 0.742 175.683 174.900 0.067 0.000 1.225 113 G CA -0.180 44.957 45.100 0.062 0.000 0.966 113 G HN 0.425 nan 8.290 nan 0.000 0.560 114 G N -0.871 107.983 108.800 0.090 0.000 3.337 114 G HA2 0.352 4.415 3.960 0.172 0.000 0.246 114 G HA3 0.352 4.415 3.960 0.172 0.000 0.246 114 G C 0.498 175.447 174.900 0.082 0.000 1.131 114 G CA 0.618 45.758 45.100 0.065 0.000 0.773 114 G HN 0.819 nan 8.290 nan 0.000 0.544 115 H N 2.333 121.433 119.070 0.051 0.000 2.944 115 H HA 0.039 4.702 4.556 0.179 0.000 0.278 115 H C 1.276 176.624 175.328 0.032 0.000 1.083 115 H CA -0.017 56.074 56.048 0.071 0.000 1.479 115 H CB 0.766 30.520 29.762 -0.015 0.000 1.486 115 H HN 0.334 nan 8.280 nan 0.000 0.493 116 N N 3.645 122.383 118.700 0.065 0.000 2.244 116 N HA -0.118 4.725 4.740 0.172 0.000 0.183 116 N C 1.859 177.444 175.510 0.125 0.000 1.016 116 N CA 0.953 54.047 53.050 0.073 0.000 0.866 116 N CB -0.520 37.979 38.487 0.021 0.000 0.980 116 N HN 0.591 nan 8.380 nan 0.000 0.430 117 G N 1.825 110.772 108.800 0.246 0.000 2.418 117 G HA2 -0.122 3.941 3.960 0.172 0.000 0.217 117 G HA3 -0.122 3.941 3.960 0.172 0.000 0.217 117 G C 1.731 176.691 174.900 0.100 0.000 1.158 117 G CA 0.376 45.582 45.100 0.176 0.000 0.771 117 G HN 0.253 nan 8.290 nan 0.000 0.545 118 L N -0.444 120.846 121.223 0.112 0.000 2.083 118 L HA -0.050 4.393 4.340 0.172 0.000 0.209 118 L C 3.047 179.969 176.870 0.087 0.000 1.083 118 L CA 1.117 55.952 54.840 -0.010 0.000 0.752 118 L CB -0.248 41.727 42.059 -0.140 0.000 0.899 118 L HN 0.193 nan 8.230 nan 0.000 0.433 119 R N -0.821 119.730 120.500 0.084 0.000 2.075 119 R HA -0.171 4.272 4.340 0.172 0.000 0.232 119 R C 2.622 178.955 176.300 0.056 0.000 1.126 119 R CA 1.601 57.744 56.100 0.071 0.000 0.963 119 R CB -0.241 30.093 30.300 0.056 0.000 0.858 119 R HN 0.154 nan 8.270 nan 0.000 0.435 120 S N -0.637 115.087 115.700 0.039 0.000 2.382 120 S HA -0.085 4.488 4.470 0.172 0.000 0.228 120 S C 1.801 176.399 174.600 -0.003 0.000 1.027 120 S CA 1.273 59.482 58.200 0.015 0.000 0.991 120 S CB -0.081 63.121 63.200 0.004 0.000 0.823 120 S HN 0.188 nan 8.310 nan 0.000 0.469 121 V N 1.846 121.745 119.914 -0.024 0.000 2.283 121 V HA -0.052 4.171 4.120 0.172 0.000 0.243 121 V C 2.876 178.942 176.094 -0.047 0.000 1.039 121 V CA 1.715 63.949 62.300 -0.111 0.000 1.016 121 V CB -1.320 30.340 31.823 -0.272 0.000 0.650 121 V HN 0.590 nan 8.190 nan 0.000 0.449 122 A N -0.880 122.017 122.820 0.128 0.000 2.024 122 A HA -0.233 4.190 4.320 0.172 0.000 0.220 122 A C 2.523 180.182 177.584 0.125 0.000 1.164 122 A CA 2.178 54.383 52.037 0.280 0.000 0.643 122 A CB -0.662 18.528 19.000 0.317 0.000 0.806 122 A HN 0.476 nan 8.150 nan 0.000 0.451 123 S N -0.665 115.078 115.700 0.072 0.000 2.368 123 S HA 0.027 4.600 4.470 0.172 0.000 0.224 123 S C 2.170 176.790 174.600 0.032 0.000 1.029 123 S CA 1.405 59.632 58.200 0.045 0.000 0.988 123 S CB -0.389 62.830 63.200 0.032 0.000 0.838 123 S HN 0.776 nan 8.310 nan 0.000 0.462 124 A N 1.221 124.052 122.820 0.017 0.000 1.897 124 A HA 0.159 4.582 4.320 0.172 0.000 0.215 124 A C 2.088 179.681 177.584 0.014 0.000 1.181 124 A CA 1.069 53.110 52.037 0.007 0.000 0.620 124 A CB -0.671 18.322 19.000 -0.011 0.000 0.821 124 A HN 0.558 nan 8.150 nan 0.000 0.443 125 L N -1.226 120.007 121.223 0.015 0.000 2.376 125 L HA 0.071 4.514 4.340 0.172 0.000 0.219 125 L C 1.862 178.766 176.870 0.056 0.000 1.133 125 L CA 0.673 55.532 54.840 0.033 0.000 0.816 125 L CB -0.445 41.637 42.059 0.038 0.000 0.933 125 L HN 0.609 nan 8.230 nan 0.000 0.449 126 G N 0.079 108.915 108.800 0.059 0.000 2.148 126 G HA2 -0.290 3.773 3.960 0.172 0.000 0.254 126 G HA3 -0.290 3.773 3.960 0.172 0.000 0.254 126 G C 0.326 175.263 174.900 0.062 0.000 0.981 126 G CA 0.491 45.622 45.100 0.052 0.000 0.670 126 G HN 0.402 nan 8.290 nan 0.000 0.528 127 T N -1.930 112.684 114.554 0.099 0.000 2.840 127 T HA 0.604 5.056 4.350 0.172 0.000 0.317 127 T C 0.338 175.127 174.700 0.150 0.000 1.401 127 T CA -0.031 62.125 62.100 0.094 0.000 1.028 127 T CB 1.214 70.132 68.868 0.082 0.000 1.317 127 T HN 0.081 nan 8.240 nan 0.000 0.495 128 K N 1.503 121.905 120.400 0.004 0.000 2.373 128 K HA 0.250 4.673 4.320 0.172 0.000 0.202 128 K C 0.183 176.496 176.600 -0.477 0.000 1.025 128 K CA -0.145 56.014 56.287 -0.214 0.000 1.115 128 K CB 0.162 32.547 32.500 -0.191 0.000 0.858 128 K HN 0.313 nan 8.250 nan 0.000 0.525 129 N N 1.832 120.411 118.700 -0.201 0.000 3.243 129 N HA 0.085 4.928 4.740 0.172 0.000 0.310 129 N C -1.246 174.186 175.510 -0.130 0.000 1.313 129 N CA -0.052 52.877 53.050 -0.202 0.000 1.204 129 N CB -0.106 38.327 38.487 -0.089 0.000 1.483 129 N HN 0.113 nan 8.380 nan 0.000 0.553 130 F N -2.601 117.278 119.950 -0.118 0.000 2.611 130 F HA 0.585 5.210 4.527 0.164 0.000 0.324 130 F C 0.167 175.875 175.800 -0.154 0.000 1.061 130 F CA -1.531 56.404 58.000 -0.108 0.000 0.954 130 F CB 0.746 39.737 39.000 -0.016 0.000 1.301 130 F HN -0.014 nan 8.300 nan 0.000 0.482 131 H N -0.096 119.126 119.070 0.254 0.000 2.505 131 H HA 0.737 5.395 4.556 0.170 0.000 0.351 131 H C -0.802 174.668 175.328 0.237 0.000 1.151 131 H CA -0.352 55.786 56.048 0.150 0.000 1.339 131 H CB 0.921 30.745 29.762 0.104 0.000 1.483 131 H HN 0.458 nan 8.280 nan 0.000 0.558 132 R N 0.572 121.240 120.500 0.281 0.000 2.686 132 R HA 0.511 4.954 4.340 0.172 0.000 0.283 132 R C -1.466 174.920 176.300 0.143 0.000 0.978 132 R CA -0.852 55.409 56.100 0.269 0.000 0.897 132 R CB 1.821 32.320 30.300 0.333 0.000 1.192 132 R HN 0.323 nan 8.270 nan 0.000 0.457 133 V N 3.447 123.394 119.914 0.054 0.000 2.293 133 V HA 0.422 4.645 4.120 0.172 0.000 0.275 133 V C -0.256 175.703 176.094 -0.225 0.000 1.021 133 V CA -0.781 61.499 62.300 -0.034 0.000 0.815 133 V CB 1.020 32.832 31.823 -0.017 0.000 1.025 133 V HN 0.559 nan 8.190 nan 0.000 0.448 134 R N 5.304 125.661 120.500 -0.238 0.000 2.202 134 R HA 0.594 5.037 4.340 0.172 0.000 0.334 134 R C -0.738 175.433 176.300 -0.214 0.000 1.036 134 R CA -0.259 55.604 56.100 -0.395 0.000 0.878 134 R CB 1.125 31.300 30.300 -0.208 0.000 1.067 134 R HN 0.596 nan 8.270 nan 0.000 0.457 135 I N 2.561 123.011 120.570 -0.200 0.000 2.306 135 I HA 0.216 4.489 4.170 0.172 0.000 0.288 135 I C 1.027 177.131 176.117 -0.022 0.000 1.036 135 I CA -0.469 60.776 61.300 -0.092 0.000 1.221 135 I CB 1.548 39.515 38.000 -0.054 0.000 1.385 135 I HN 0.675 nan 8.210 nan 0.000 0.472 136 G N 4.425 113.208 108.800 -0.029 0.000 2.414 136 G HA2 0.296 4.359 3.960 0.172 0.000 0.236 136 G HA3 0.296 4.359 3.960 0.172 0.000 0.236 136 G C 0.830 175.831 174.900 0.168 0.000 1.293 136 G CA -0.129 45.000 45.100 0.049 0.000 0.869 136 G HN 0.656 nan 8.290 nan 0.000 0.556 137 V N -0.252 119.836 119.914 0.290 0.000 3.451 137 V HA 0.652 4.875 4.120 0.172 0.000 0.288 137 V C 1.164 177.545 176.094 0.479 0.000 1.502 137 V CA 0.782 63.370 62.300 0.481 0.000 1.026 137 V CB -0.676 31.349 31.823 0.336 0.000 0.840 137 V HN 2.199 nan 8.190 nan 0.000 0.437 138 G N 1.348 110.347 108.800 0.332 0.000 2.728 138 G HA2 -0.141 3.922 3.960 0.172 0.000 0.294 138 G HA3 -0.141 3.922 3.960 0.172 0.000 0.294 138 G C -0.509 174.502 174.900 0.185 0.000 1.342 138 G CA -0.195 45.050 45.100 0.242 0.000 0.866 138 G HN 0.673 nan 8.290 nan 0.000 0.534 139 R N 0.886 121.398 120.500 0.020 0.000 2.598 139 R HA 0.585 5.028 4.340 0.172 0.000 0.279 139 R C -1.910 174.102 176.300 -0.481 0.000 0.984 139 R CA -1.327 54.694 56.100 -0.131 0.000 0.999 139 R CB 1.399 31.644 30.300 -0.091 0.000 1.114 139 R HN 0.562 nan 8.270 nan 0.000 0.493 140 P HA 0.088 nan 4.420 nan 0.000 0.269 140 P C -2.530 174.427 177.300 -0.572 0.000 1.209 140 P CA -1.175 61.202 63.100 -1.206 0.000 0.776 140 P CB -0.057 31.151 31.700 -0.820 0.000 0.876 141 P HA 0.127 nan 4.420 nan 0.000 0.270 141 P C 1.089 178.293 177.300 -0.160 0.000 1.242 141 P CA 0.972 63.938 63.100 -0.225 0.000 0.768 141 P CB -0.081 31.531 31.700 -0.146 0.000 0.820 142 G N 4.127 112.852 108.800 -0.124 0.000 2.675 142 G HA2 -0.387 3.676 3.960 0.172 0.000 0.312 142 G HA3 -0.387 3.676 3.960 0.172 0.000 0.312 142 G C 1.055 175.904 174.900 -0.085 0.000 1.186 142 G CA 0.467 45.514 45.100 -0.088 0.000 0.965 142 G HN 0.617 nan 8.290 nan 0.000 0.548 143 R N 1.402 121.860 120.500 -0.070 0.000 2.397 143 R HA 0.259 4.702 4.340 0.172 0.000 0.241 143 R C 0.969 177.235 176.300 -0.058 0.000 0.914 143 R CA 0.384 56.450 56.100 -0.057 0.000 1.071 143 R CB -0.077 30.199 30.300 -0.040 0.000 1.116 143 R HN 0.450 nan 8.270 nan 0.000 0.524 144 K N 1.591 121.946 120.400 -0.075 0.000 2.412 144 K HA -0.057 4.366 4.320 0.172 0.000 0.281 144 K C -0.569 175.996 176.600 -0.059 0.000 1.027 144 K CA -0.049 56.204 56.287 -0.058 0.000 0.989 144 K CB 0.574 33.038 32.500 -0.060 0.000 0.935 144 K HN 0.048 nan 8.250 nan 0.000 0.475 145 D N 4.734 125.119 120.400 -0.025 0.000 2.389 145 D HA 0.041 4.784 4.640 0.172 0.000 0.247 145 D C -1.725 174.580 176.300 0.008 0.000 1.128 145 D CA -1.914 52.075 54.000 -0.019 0.000 0.884 145 D CB 1.428 42.218 40.800 -0.016 0.000 1.194 145 D HN 0.320 nan 8.370 nan 0.000 0.441 146 P HA -0.188 nan 4.420 nan 0.000 0.216 146 P C 0.985 178.295 177.300 0.017 0.000 1.157 146 P CA 2.032 65.159 63.100 0.046 0.000 0.880 146 P CB 0.091 31.802 31.700 0.018 0.000 0.791 147 A N -0.480 122.313 122.820 -0.046 0.000 1.940 147 A HA -0.165 4.258 4.320 0.172 0.000 0.219 147 A C 2.298 179.810 177.584 -0.120 0.000 1.176 147 A CA 2.284 54.248 52.037 -0.122 0.000 0.631 147 A CB -1.561 17.383 19.000 -0.093 0.000 0.814 147 A HN 0.231 nan 8.150 nan 0.000 0.446 148 A N -1.336 121.459 122.820 -0.041 0.000 1.898 148 A HA 0.106 4.529 4.320 0.172 0.000 0.214 148 A C 1.985 179.567 177.584 -0.004 0.000 1.183 148 A CA 1.354 53.376 52.037 -0.025 0.000 0.622 148 A CB -0.700 18.302 19.000 0.003 0.000 0.824 148 A HN 0.628 nan 8.150 nan 0.000 0.444 149 F N 1.651 121.529 119.950 -0.120 0.000 2.065 149 F HA -0.238 4.277 4.527 -0.021 0.000 0.298 149 F C 2.263 177.967 175.800 -0.160 0.000 1.112 149 F CA 2.355 60.282 58.000 -0.122 0.000 1.212 149 F CB -0.550 38.391 39.000 -0.099 0.000 0.975 149 F HN 0.138 nan 8.300 nan 0.000 0.476 150 V N -1.047 118.667 119.914 -0.334 0.000 3.078 150 V HA -0.122 4.101 4.120 0.172 0.000 0.265 150 V C 1.826 177.698 176.094 -0.371 0.000 1.122 150 V CA 1.542 63.561 62.300 -0.468 0.000 1.141 150 V CB -1.070 30.490 31.823 -0.437 0.000 0.735 150 V HN 0.427 nan 8.190 nan 0.000 0.498 151 L N 0.054 121.113 121.223 -0.274 0.000 2.611 151 L HA 0.345 4.788 4.340 0.172 0.000 0.229 151 L C 0.950 177.740 176.870 -0.133 0.000 1.137 151 L CA 0.143 54.905 54.840 -0.130 0.000 0.901 151 L CB -0.092 41.933 42.059 -0.057 0.000 1.098 151 L HN 0.470 nan 8.230 nan 0.000 0.456 152 E N -0.312 119.746 120.200 -0.237 0.000 2.239 152 E HA 0.250 4.703 4.350 0.172 0.000 0.261 152 E C -0.526 175.902 176.600 -0.288 0.000 1.016 152 E CA -0.910 55.359 56.400 -0.218 0.000 0.882 152 E CB 0.912 30.491 29.700 -0.202 0.000 1.190 152 E HN 0.039 nan 8.360 nan 0.000 0.415 153 N N 0.215 118.798 118.700 -0.195 0.000 2.381 153 N HA 0.209 5.052 4.740 0.172 0.000 0.254 153 N C -0.645 174.728 175.510 -0.227 0.000 1.264 153 N CA -0.099 52.857 53.050 -0.158 0.000 0.942 153 N CB 0.215 38.685 38.487 -0.028 0.000 1.190 153 N HN 0.237 nan 8.380 nan 0.000 0.495 154 F N -0.032 119.878 119.950 -0.068 0.000 2.459 154 F HA 0.093 4.736 4.527 0.194 0.000 0.346 154 F C 1.653 177.410 175.800 -0.072 0.000 1.128 154 F CA -0.461 57.490 58.000 -0.082 0.000 1.268 154 F CB 0.251 39.233 39.000 -0.030 0.000 1.161 154 F HN 0.311 nan 8.300 nan 0.000 0.583 155 T N -1.344 113.263 114.554 0.087 0.000 2.900 155 T HA 0.090 4.543 4.350 0.172 0.000 0.307 155 T C 1.310 176.039 174.700 0.049 0.000 1.065 155 T CA -0.251 61.871 62.100 0.037 0.000 1.105 155 T CB 1.023 69.891 68.868 -0.000 0.000 0.979 155 T HN 0.716 nan 8.240 nan 0.000 0.544 156 S N 1.887 117.606 115.700 0.032 0.000 2.380 156 S HA -0.233 4.340 4.470 0.172 0.000 0.229 156 S C 2.347 176.958 174.600 0.020 0.000 1.043 156 S CA 1.004 59.221 58.200 0.028 0.000 1.038 156 S CB -1.288 61.923 63.200 0.019 0.000 0.872 156 S HN 1.101 nan 8.310 nan 0.000 0.456 157 A N 1.504 124.327 122.820 0.005 0.000 2.015 157 A HA -0.019 4.404 4.320 0.172 0.000 0.219 157 A C 2.153 179.732 177.584 -0.010 0.000 1.163 157 A CA 1.329 53.365 52.037 -0.000 0.000 0.646 157 A CB -0.482 18.512 19.000 -0.011 0.000 0.806 157 A HN 0.703 nan 8.150 nan 0.000 0.448 158 E N -0.690 119.477 120.200 -0.054 0.000 2.060 158 E HA -0.066 4.387 4.350 0.172 0.000 0.189 158 E C 2.203 178.811 176.600 0.013 0.000 0.974 158 E CA 0.506 56.833 56.400 -0.123 0.000 0.808 158 E CB -0.110 29.424 29.700 -0.277 0.000 0.768 158 E HN 0.471 nan 8.360 nan 0.000 0.453 159 R N 0.814 121.327 120.500 0.023 0.000 2.170 159 R HA -0.151 4.292 4.340 0.172 0.000 0.242 159 R C 2.226 178.517 176.300 -0.014 0.000 1.145 159 R CA 1.135 57.228 56.100 -0.012 0.000 0.984 159 R CB -0.298 30.033 30.300 0.052 0.000 0.869 159 R HN 0.125 nan 8.270 nan 0.000 0.455 160 A N 1.475 124.305 122.820 0.017 0.000 1.940 160 A HA -0.191 4.232 4.320 0.172 0.000 0.219 160 A C 1.535 179.130 177.584 0.018 0.000 1.176 160 A CA 1.761 53.810 52.037 0.020 0.000 0.631 160 A CB -0.237 18.781 19.000 0.031 0.000 0.814 160 A HN 0.552 nan 8.150 nan 0.000 0.446 161 E N -0.575 119.653 120.200 0.046 0.000 2.651 161 E HA 0.276 4.729 4.350 0.172 0.000 0.208 161 E C 0.625 177.204 176.600 -0.035 0.000 0.997 161 E CA 0.107 56.525 56.400 0.029 0.000 1.020 161 E CB 0.147 29.890 29.700 0.071 0.000 1.052 161 E HN 0.193 nan 8.360 nan 0.000 0.465 162 V N 1.686 121.541 119.914 -0.098 0.000 2.453 162 V HA -0.103 4.120 4.120 0.172 0.000 0.247 162 V C -0.643 175.363 176.094 -0.147 0.000 1.048 162 V CA 1.540 63.700 62.300 -0.233 0.000 1.049 162 V CB -0.778 30.762 31.823 -0.473 0.000 0.672 162 V HN 0.240 nan 8.190 nan 0.000 0.457 163 P HA -0.095 nan 4.420 nan 0.000 0.217 163 P C 1.780 179.049 177.300 -0.051 0.000 1.150 163 P CA 1.478 64.546 63.100 -0.054 0.000 0.832 163 P CB -0.099 31.582 31.700 -0.032 0.000 0.787 164 T N -0.564 113.957 114.554 -0.054 0.000 2.737 164 T HA -0.069 4.384 4.350 0.172 0.000 0.265 164 T C 1.747 176.404 174.700 -0.072 0.000 1.038 164 T CA 1.004 63.074 62.100 -0.050 0.000 1.144 164 T CB -0.833 68.010 68.868 -0.042 0.000 0.866 164 T HN 0.051 nan 8.240 nan 0.000 0.434 165 I N 0.973 121.475 120.570 -0.113 0.000 2.208 165 I HA -0.159 4.114 4.170 0.172 0.000 0.245 165 I C 2.428 178.486 176.117 -0.099 0.000 1.097 165 I CA 0.976 62.190 61.300 -0.144 0.000 1.363 165 I CB -0.458 37.390 38.000 -0.253 0.000 1.051 165 I HN 0.098 nan 8.210 nan 0.000 0.413 166 V N 0.574 120.440 119.914 -0.079 0.000 2.407 166 V HA -0.233 3.990 4.120 0.172 0.000 0.248 166 V C 2.453 178.531 176.094 -0.026 0.000 1.055 166 V CA 1.674 63.950 62.300 -0.040 0.000 1.049 166 V CB -0.619 31.192 31.823 -0.020 0.000 0.662 166 V HN 0.413 nan 8.190 nan 0.000 0.455 167 E N -0.177 120.006 120.200 -0.030 0.000 2.150 167 E HA -0.211 4.242 4.350 0.172 0.000 0.193 167 E C 2.270 178.856 176.600 -0.024 0.000 0.985 167 E CA 1.036 57.423 56.400 -0.021 0.000 0.814 167 E CB -0.129 29.559 29.700 -0.020 0.000 0.752 167 E HN 0.688 nan 8.360 nan 0.000 0.466 168 Q N 0.103 119.882 119.800 -0.035 0.000 2.172 168 Q HA -0.024 4.418 4.340 0.172 0.000 0.200 168 Q C 2.131 178.113 176.000 -0.030 0.000 0.964 168 Q CA 1.095 56.878 55.803 -0.033 0.000 0.855 168 Q CB -0.044 28.667 28.738 -0.045 0.000 0.918 168 Q HN 0.187 nan 8.270 nan 0.000 0.444 169 A N 1.044 123.843 122.820 -0.035 0.000 1.898 169 A HA -0.101 4.322 4.320 0.172 0.000 0.216 169 A C 2.273 179.848 177.584 -0.015 0.000 1.181 169 A CA 1.517 53.537 52.037 -0.028 0.000 0.620 169 A CB -0.717 18.264 19.000 -0.030 0.000 0.819 169 A HN 0.387 nan 8.150 nan 0.000 0.442 170 A N 0.004 122.817 122.820 -0.010 0.000 1.902 170 A HA -0.173 4.250 4.320 0.172 0.000 0.217 170 A C 1.770 179.347 177.584 -0.011 0.000 1.181 170 A CA 1.890 53.925 52.037 -0.005 0.000 0.623 170 A CB -0.535 18.465 19.000 -0.000 0.000 0.818 170 A HN 0.457 nan 8.150 nan 0.000 0.443 171 D N 0.082 120.473 120.400 -0.014 0.000 2.117 171 D HA -0.023 4.720 4.640 0.172 0.000 0.198 171 D C 2.276 178.565 176.300 -0.018 0.000 0.982 171 D CA 1.477 55.468 54.000 -0.016 0.000 0.828 171 D CB -0.502 40.289 40.800 -0.016 0.000 0.967 171 D HN 0.401 nan 8.370 nan 0.000 0.464 172 A N 0.443 123.254 122.820 -0.016 0.000 1.908 172 A HA -0.197 4.226 4.320 0.172 0.000 0.218 172 A C 2.371 179.943 177.584 -0.020 0.000 1.181 172 A CA 2.244 54.272 52.037 -0.015 0.000 0.627 172 A CB -0.988 18.006 19.000 -0.009 0.000 0.818 172 A HN 0.223 nan 8.150 nan 0.000 0.445 173 T N -0.073 114.471 114.554 -0.017 0.000 2.708 173 T HA -0.144 4.309 4.350 0.172 0.000 0.266 173 T C 1.769 176.452 174.700 -0.029 0.000 1.037 173 T CA 1.656 63.746 62.100 -0.018 0.000 1.146 173 T CB -0.280 68.584 68.868 -0.007 0.000 0.865 173 T HN 0.655 nan 8.240 nan 0.000 0.435 174 E N 0.409 120.594 120.200 -0.026 0.000 2.106 174 E HA -0.077 4.376 4.350 0.172 0.000 0.192 174 E C 2.126 178.705 176.600 -0.035 0.000 0.984 174 E CA 0.615 56.997 56.400 -0.030 0.000 0.806 174 E CB -0.207 29.477 29.700 -0.025 0.000 0.750 174 E HN 0.203 nan 8.360 nan 0.000 0.458 175 L N 1.094 122.297 121.223 -0.033 0.000 2.083 175 L HA -0.142 4.301 4.340 0.172 0.000 0.209 175 L C 2.174 179.014 176.870 -0.049 0.000 1.083 175 L CA 1.220 56.038 54.840 -0.036 0.000 0.752 175 L CB -0.481 41.559 42.059 -0.032 0.000 0.899 175 L HN 0.134 nan 8.230 nan 0.000 0.433 176 L N -0.569 120.619 121.223 -0.058 0.000 2.017 176 L HA -0.187 4.256 4.340 0.172 0.000 0.208 176 L C 2.349 179.157 176.870 -0.104 0.000 1.073 176 L CA 1.876 56.663 54.840 -0.089 0.000 0.745 176 L CB -0.559 41.441 42.059 -0.100 0.000 0.894 176 L HN 0.283 nan 8.230 nan 0.000 0.432 177 I N -0.311 120.208 120.570 -0.085 0.000 2.127 177 I HA -0.318 3.955 4.170 0.172 0.000 0.241 177 I C 2.599 178.681 176.117 -0.060 0.000 1.075 177 I CA 1.363 62.617 61.300 -0.076 0.000 1.334 177 I CB -0.757 37.210 38.000 -0.056 0.000 1.040 177 I HN 0.400 nan 8.210 nan 0.000 0.405 178 A N -0.076 122.715 122.820 -0.048 0.000 1.855 178 A HA -0.209 4.214 4.320 0.172 0.000 0.215 178 A C 2.248 179.810 177.584 -0.037 0.000 1.191 178 A CA 1.474 53.489 52.037 -0.038 0.000 0.613 178 A CB -0.549 18.432 19.000 -0.032 0.000 0.829 178 A HN 0.459 nan 8.150 nan 0.000 0.442 179 Q N -1.731 118.045 119.800 -0.040 0.000 2.354 179 Q HA 0.353 4.796 4.340 0.172 0.000 0.203 179 Q C 0.708 176.685 176.000 -0.040 0.000 0.933 179 Q CA 0.381 56.162 55.803 -0.036 0.000 0.901 179 Q CB 0.333 29.051 28.738 -0.034 0.000 1.007 179 Q HN 0.834 nan 8.270 nan 0.000 0.495 180 G N 0.098 108.863 108.800 -0.057 0.000 2.555 180 G HA2 -0.199 3.863 3.960 0.172 0.000 0.686 180 G HA3 -0.199 3.863 3.960 0.172 0.000 0.686 180 G C -0.244 174.616 174.900 -0.065 0.000 1.275 180 G CA -0.358 44.705 45.100 -0.061 0.000 0.871 180 G HN 0.103 nan 8.290 nan 0.000 0.603 181 L N 0.548 121.740 121.223 -0.052 0.000 1.955 181 L HA 0.090 4.533 4.340 0.172 0.000 0.213 181 L C 2.711 179.564 176.870 -0.028 0.000 1.072 181 L CA 3.291 58.118 54.840 -0.022 0.000 0.755 181 L CB -0.876 41.229 42.059 0.077 0.000 0.888 181 L HN 0.815 nan 8.230 nan 0.000 0.432 182 E N -0.206 119.988 120.200 -0.010 0.000 2.049 182 E HA -0.209 4.244 4.350 0.172 0.000 0.198 182 E C -0.224 176.350 176.600 -0.044 0.000 1.007 182 E CA 2.302 58.690 56.400 -0.020 0.000 0.809 182 E CB -1.709 27.991 29.700 0.000 0.000 0.749 182 E HN 0.457 nan 8.360 nan 0.000 0.450 183 P HA -0.192 nan 4.420 nan 0.000 0.214 183 P C 1.149 178.412 177.300 -0.062 0.000 1.163 183 P CA 2.146 65.222 63.100 -0.040 0.000 0.883 183 P CB -0.134 31.547 31.700 -0.031 0.000 0.788 184 A N 0.636 123.415 122.820 -0.068 0.000 1.892 184 A HA -0.308 4.114 4.320 0.172 0.000 0.218 184 A C 2.238 179.736 177.584 -0.143 0.000 1.188 184 A CA 2.488 54.476 52.037 -0.082 0.000 0.631 184 A CB -1.648 17.308 19.000 -0.073 0.000 0.822 184 A HN 0.435 nan 8.150 nan 0.000 0.447 185 Q N -1.001 118.665 119.800 -0.223 0.000 2.435 185 Q HA -0.063 4.380 4.340 0.172 0.000 0.207 185 Q C 1.679 177.349 176.000 -0.551 0.000 0.956 185 Q CA 1.167 56.626 55.803 -0.573 0.000 0.917 185 Q CB -0.439 27.943 28.738 -0.592 0.000 0.997 185 Q HN 0.760 nan 8.270 nan 0.000 0.497 186 N N 0.294 118.865 118.700 -0.214 0.000 2.333 186 N HA -0.071 4.772 4.740 0.172 0.000 0.178 186 N C 1.026 176.516 175.510 -0.034 0.000 1.018 186 N CA 1.422 54.424 53.050 -0.081 0.000 0.882 186 N CB 0.253 38.718 38.487 -0.035 0.000 0.984 186 N HN 0.234 nan 8.380 nan 0.000 0.434 187 T N 0.273 114.796 114.554 -0.051 0.000 2.809 187 T HA 0.009 4.462 4.350 0.172 0.000 0.260 187 T C 1.915 176.625 174.700 0.016 0.000 1.039 187 T CA 0.701 62.793 62.100 -0.012 0.000 1.141 187 T CB -0.002 68.854 68.868 -0.020 0.000 0.869 187 T HN 0.002 nan 8.240 nan 0.000 0.437 188 V N 0.698 120.610 119.914 -0.003 0.000 3.041 188 V HA 0.017 4.240 4.120 0.172 0.000 0.260 188 V C 0.923 177.153 176.094 0.227 0.000 1.105 188 V CA 0.854 63.200 62.300 0.076 0.000 1.125 188 V CB -0.757 31.107 31.823 0.068 0.000 0.730 188 V HN 0.582 nan 8.190 nan 0.000 0.479 189 H N -0.116 118.996 119.070 0.069 0.000 2.488 189 H HA 0.685 5.346 4.556 0.175 0.000 0.347 189 H C -0.046 175.414 175.328 0.221 0.000 1.174 189 H CA -0.060 56.058 56.048 0.118 0.000 1.307 189 H CB 1.351 31.217 29.762 0.173 0.000 1.517 189 H HN 0.353 nan 8.280 nan 0.000 0.554 190 A N 2.787 125.881 122.820 0.457 0.000 2.534 190 A HA 0.364 4.787 4.320 0.172 0.000 0.300 190 A C -1.878 176.072 177.584 0.610 0.000 1.054 190 A CA -0.871 51.444 52.037 0.463 0.000 0.858 190 A CB 0.862 19.993 19.000 0.219 0.000 1.333 190 A HN 0.701 nan 8.150 nan 0.000 0.391 191 W N 0.000 121.313 121.300 0.022 0.000 2.388 191 W HA 0.000 4.770 4.660 0.183 0.000 0.303 191 W CA 0.000 57.351 57.345 0.010 0.000 1.226 191 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535