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 2f1m_1_B DATA FIRST_RESID 53 DATA SEQUENCE TTELPGRTSA YRIAEVRPQV SGIILKRNFK EGSDIEAGVS LYQIDPATYQ DATA SEQUENCE ATYDSAKGDL AKAQAAANIA QLTVNRYQKL LGTQYISKQE YDQALADAQQ DATA SEQUENCE ANAAVTAAKA AVETARINLA YTKVTSPISG RIGKSNVTEG ALVQNGQATA DATA SEQUENCE LATVQQLDPI YVDVTQSXXX XXXXXXXXXX XXXXXXXXXA KVSLITSDGI DATA SEQUENCE KFPQDGTLEF SDVTVDQTTG SITLRAIFPN PDHTXXPGXF VRARL 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 53 T HA 0.000 nan 4.350 nan 0.000 0.228 53 T C 0.000 174.717 174.700 0.029 0.000 1.109 53 T CA 0.000 62.117 62.100 0.028 0.000 1.349 53 T CB 0.000 68.887 68.868 0.031 0.000 0.612 54 T N -0.625 113.945 114.554 0.028 0.000 2.780 54 T HA 0.767 5.117 4.350 0.000 0.000 0.263 54 T C -0.670 174.048 174.700 0.030 0.000 0.993 54 T CA -0.687 61.428 62.100 0.025 0.000 1.010 54 T CB 1.979 70.858 68.868 0.017 0.000 1.642 54 T HN 0.592 nan 8.240 nan 0.000 0.587 55 E N 0.712 120.926 120.200 0.023 0.000 2.191 55 E HA 0.519 4.869 4.350 0.000 0.000 0.274 55 E C -1.264 175.345 176.600 0.016 0.000 0.948 55 E CA -0.863 55.550 56.400 0.021 0.000 0.802 55 E CB 1.376 31.084 29.700 0.013 0.000 1.137 55 E HN 0.684 nan 8.360 nan 0.000 0.397 56 L N 2.067 123.301 121.223 0.019 0.000 2.491 56 L HA 0.601 4.941 4.340 0.000 0.000 0.267 56 L C -2.634 174.241 176.870 0.007 0.000 0.971 56 L CA -2.017 52.831 54.840 0.013 0.000 0.857 56 L CB 2.045 44.118 42.059 0.024 0.000 1.226 56 L HN 0.180 nan 8.230 nan 0.000 0.408 57 P HA 0.390 nan 4.420 nan 0.000 0.271 57 P C -0.168 177.127 177.300 -0.009 0.000 1.218 57 P CA 0.312 63.398 63.100 -0.023 0.000 0.780 57 P CB 1.726 33.391 31.700 -0.058 0.000 0.901 58 G N 1.680 110.482 108.800 0.004 0.000 2.695 58 G HA2 0.699 4.659 3.960 0.000 0.000 0.290 58 G HA3 0.699 4.659 3.960 0.000 0.000 0.290 58 G C -1.414 173.538 174.900 0.086 0.000 1.410 58 G CA -1.031 44.088 45.100 0.032 0.000 0.844 58 G HN 0.696 nan 8.290 nan 0.000 0.478 59 R N -1.269 119.295 120.500 0.106 0.000 2.686 59 R HA 0.730 5.070 4.340 0.000 0.000 0.286 59 R C -0.232 176.095 176.300 0.046 0.000 0.969 59 R CA -0.506 55.678 56.100 0.140 0.000 0.898 59 R CB 1.214 31.666 30.300 0.253 0.000 1.183 59 R HN 0.653 nan 8.270 nan 0.000 0.456 60 T N 0.130 114.679 114.554 -0.008 0.000 2.856 60 T HA 0.557 4.907 4.350 0.000 0.000 0.292 60 T C 0.087 174.791 174.700 0.008 0.000 0.980 60 T CA -0.501 61.588 62.100 -0.018 0.000 1.091 60 T CB 1.038 69.854 68.868 -0.088 0.000 0.936 60 T HN 0.797 nan 8.240 nan 0.000 0.503 61 S N 1.245 116.985 115.700 0.068 0.000 2.599 61 S HA 0.796 5.266 4.470 0.000 0.000 0.294 61 S C -0.056 174.606 174.600 0.104 0.000 1.094 61 S CA -1.060 57.185 58.200 0.075 0.000 0.931 61 S CB 1.294 64.549 63.200 0.092 0.000 1.093 61 S HN 1.254 nan 8.310 nan 0.000 0.488 62 A N 0.845 123.705 122.820 0.066 0.000 2.462 62 A HA 0.377 4.697 4.320 0.000 0.000 0.243 62 A C 0.430 178.065 177.584 0.086 0.000 1.076 62 A CA -0.323 51.742 52.037 0.048 0.000 0.773 62 A CB -0.467 18.542 19.000 0.015 0.000 1.010 62 A HN 1.130 nan 8.150 nan 0.000 0.493 63 Y N 1.911 122.118 120.300 -0.154 0.000 2.314 63 Y HA 0.052 4.602 4.550 0.000 0.000 0.293 63 Y C 0.908 176.745 175.900 -0.104 0.000 1.129 63 Y CA 1.608 59.522 58.100 -0.309 0.000 1.201 63 Y CB 0.168 38.377 38.460 -0.417 0.000 0.999 63 Y HN 0.614 nan 8.280 nan 0.000 0.541 64 R N 0.306 120.804 120.500 -0.003 0.000 2.626 64 R HA 0.485 4.825 4.340 0.000 0.000 0.274 64 R C -1.779 174.515 176.300 -0.010 0.000 1.031 64 R CA -0.702 55.372 56.100 -0.043 0.000 0.898 64 R CB 2.210 32.504 30.300 -0.010 0.000 1.222 64 R HN 0.019 nan 8.270 nan 0.000 0.455 65 I N 1.138 121.696 120.570 -0.020 0.000 2.608 65 I HA 0.671 4.841 4.170 0.000 0.000 0.295 65 I C -0.586 175.519 176.117 -0.020 0.000 1.049 65 I CA -0.951 60.339 61.300 -0.017 0.000 1.063 65 I CB 2.293 40.284 38.000 -0.014 0.000 1.248 65 I HN 0.645 nan 8.210 nan 0.000 0.424 66 A N 4.554 127.361 122.820 -0.021 0.000 2.422 66 A HA 0.635 4.955 4.320 0.000 0.000 0.302 66 A C -0.984 176.587 177.584 -0.021 0.000 1.041 66 A CA -0.607 51.418 52.037 -0.019 0.000 0.708 66 A CB 1.391 20.380 19.000 -0.018 0.000 1.257 66 A HN 0.739 nan 8.150 nan 0.000 0.414 67 E N 0.590 120.781 120.200 -0.015 0.000 2.313 67 E HA 0.453 4.803 4.350 0.000 0.000 0.272 67 E C -0.910 175.689 176.600 -0.002 0.000 1.038 67 E CA -0.598 55.796 56.400 -0.010 0.000 0.863 67 E CB 1.923 31.617 29.700 -0.009 0.000 1.060 67 E HN 0.351 nan 8.360 nan 0.000 0.402 68 V N 4.030 123.952 119.914 0.013 0.000 2.350 68 V HA 0.331 4.451 4.120 0.000 0.000 0.276 68 V C -0.050 176.067 176.094 0.038 0.000 1.028 68 V CA -0.279 62.048 62.300 0.045 0.000 0.860 68 V CB 0.726 32.606 31.823 0.096 0.000 0.990 68 V HN 0.574 nan 8.190 nan 0.000 0.453 69 R N 5.503 126.010 120.500 0.010 0.000 2.686 69 R HA 0.574 4.914 4.340 0.000 0.000 0.283 69 R C -2.792 173.474 176.300 -0.056 0.000 0.978 69 R CA -1.716 54.364 56.100 -0.033 0.000 0.897 69 R CB 2.719 32.991 30.300 -0.048 0.000 1.192 69 R HN 0.439 nan 8.270 nan 0.000 0.457 70 P HA 0.143 nan 4.420 nan 0.000 0.284 70 P C -0.851 176.335 177.300 -0.190 0.000 1.253 70 P CA -0.339 62.693 63.100 -0.113 0.000 0.800 70 P CB 1.174 32.810 31.700 -0.106 0.000 0.961 71 Q N 0.378 119.982 119.800 -0.326 0.000 2.198 71 Q HA 0.335 4.675 4.340 0.000 0.000 0.209 71 Q C -0.277 175.460 176.000 -0.438 0.000 0.848 71 Q CA -0.093 55.377 55.803 -0.555 0.000 0.974 71 Q CB 0.999 29.004 28.738 -1.222 0.000 1.115 71 Q HN 0.204 nan 8.270 nan 0.000 0.494 72 V N 0.110 119.884 119.914 -0.233 0.000 2.969 72 V HA 0.250 4.370 4.120 0.000 0.000 0.304 72 V C -0.832 175.244 176.094 -0.031 0.000 1.192 72 V CA -0.654 61.570 62.300 -0.126 0.000 0.962 72 V CB 2.591 34.272 31.823 -0.237 0.000 1.045 72 V HN 0.054 nan 8.190 nan 0.000 0.428 73 S N 2.284 118.031 115.700 0.079 0.000 2.610 73 S HA 0.936 5.406 4.470 0.000 0.000 0.273 73 S C 0.346 175.046 174.600 0.168 0.000 1.274 73 S CA 0.342 58.595 58.200 0.089 0.000 1.023 73 S CB 1.566 64.814 63.200 0.081 0.000 0.962 73 S HN 1.511 nan 8.310 nan 0.000 0.523 74 G N 0.900 109.759 108.800 0.098 0.000 2.351 74 G HA2 0.229 4.189 3.960 0.000 0.000 0.279 74 G HA3 0.229 4.189 3.960 0.000 0.000 0.279 74 G C -1.864 173.068 174.900 0.055 0.000 1.297 74 G CA -0.920 44.246 45.100 0.110 0.000 0.886 74 G HN 0.539 nan 8.290 nan 0.000 0.493 75 I N 1.462 122.066 120.570 0.056 0.000 2.392 75 I HA 0.329 4.499 4.170 0.000 0.000 0.295 75 I C 0.297 176.435 176.117 0.036 0.000 0.985 75 I CA -0.673 60.646 61.300 0.032 0.000 1.221 75 I CB 1.468 39.487 38.000 0.031 0.000 1.366 75 I HN 0.279 nan 8.210 nan 0.000 0.467 76 I N 6.861 127.440 120.570 0.015 0.000 2.483 76 I HA -0.073 4.097 4.170 0.000 0.000 0.291 76 I C 1.081 177.230 176.117 0.053 0.000 1.112 76 I CA 0.101 61.421 61.300 0.033 0.000 1.350 76 I CB 0.511 38.516 38.000 0.007 0.000 1.419 76 I HN 0.541 nan 8.210 nan 0.000 0.523 77 L N 7.693 128.956 121.223 0.068 0.000 2.095 77 L HA 0.051 4.391 4.340 0.000 0.000 0.204 77 L C 0.757 177.658 176.870 0.053 0.000 1.080 77 L CA 1.766 56.639 54.840 0.056 0.000 0.759 77 L CB -0.094 42.000 42.059 0.058 0.000 0.914 77 L HN 0.543 nan 8.230 nan 0.000 0.439 78 K N -1.169 119.276 120.400 0.074 0.000 2.532 78 K HA 0.385 4.705 4.320 0.000 0.000 0.265 78 K C -1.029 175.612 176.600 0.068 0.000 0.948 78 K CA -0.749 55.566 56.287 0.046 0.000 0.842 78 K CB 2.528 35.039 32.500 0.018 0.000 1.392 78 K HN -0.192 nan 8.250 nan 0.000 0.436 79 R N 1.521 121.999 120.500 -0.036 0.000 2.294 79 R HA 0.280 4.620 4.340 0.000 0.000 0.319 79 R C -0.143 175.970 176.300 -0.313 0.000 0.984 79 R CA -0.350 55.601 56.100 -0.247 0.000 0.861 79 R CB 0.617 30.691 30.300 -0.377 0.000 1.104 79 R HN 0.584 nan 8.270 nan 0.000 0.451 80 N N 3.450 121.973 118.700 -0.296 0.000 2.236 80 N HA 0.055 4.795 4.740 0.000 0.000 0.196 80 N C -0.784 174.689 175.510 -0.062 0.000 1.114 80 N CA 0.188 53.165 53.050 -0.123 0.000 0.859 80 N CB 0.364 38.843 38.487 -0.014 0.000 0.982 80 N HN 0.366 nan 8.380 nan 0.000 0.493 81 F N -0.415 119.445 119.950 -0.150 0.000 2.538 81 F HA 0.602 5.129 4.527 0.000 0.000 0.325 81 F C 0.124 175.876 175.800 -0.081 0.000 1.066 81 F CA -1.356 56.577 58.000 -0.112 0.000 0.946 81 F CB 1.147 40.065 39.000 -0.138 0.000 1.199 81 F HN -0.428 nan 8.300 nan 0.000 0.473 82 K N 1.658 122.123 120.400 0.109 0.000 2.218 82 K HA 0.190 4.510 4.320 0.000 0.000 0.276 82 K C -0.537 176.214 176.600 0.251 0.000 1.022 82 K CA -0.538 55.793 56.287 0.073 0.000 0.946 82 K CB 0.868 33.395 32.500 0.045 0.000 1.000 82 K HN 0.707 nan 8.250 nan 0.000 0.468 83 E N 0.394 120.706 120.200 0.185 0.000 2.324 83 E HA 0.071 4.421 4.350 0.000 0.000 0.271 83 E C 0.684 177.362 176.600 0.130 0.000 1.028 83 E CA 0.313 56.850 56.400 0.228 0.000 0.890 83 E CB 0.614 30.406 29.700 0.153 0.000 1.004 83 E HN 0.882 nan 8.360 nan 0.000 0.431 84 G N 2.701 111.563 108.800 0.103 0.000 2.175 84 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 84 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 84 G C 0.309 175.242 174.900 0.055 0.000 0.982 84 G CA 0.282 45.417 45.100 0.058 0.000 0.641 84 G HN 0.635 nan 8.290 nan 0.000 0.527 85 S N -0.201 115.540 115.700 0.069 0.000 2.687 85 S HA 0.653 5.123 4.470 0.000 0.000 0.283 85 S C -0.424 174.199 174.600 0.040 0.000 1.170 85 S CA -0.585 57.652 58.200 0.061 0.000 1.008 85 S CB 2.040 65.288 63.200 0.079 0.000 1.026 85 S HN 0.142 nan 8.310 nan 0.000 0.541 86 D N 0.995 121.426 120.400 0.052 0.000 2.308 86 D HA 0.419 5.059 4.640 0.000 0.000 0.251 86 D C -0.580 175.735 176.300 0.024 0.000 1.127 86 D CA -0.033 54.001 54.000 0.056 0.000 0.876 86 D CB 1.016 41.884 40.800 0.112 0.000 1.176 86 D HN 0.299 nan 8.370 nan 0.000 0.446 87 I N 1.937 122.506 120.570 -0.003 0.000 2.740 87 I HA 0.162 4.332 4.170 0.000 0.000 0.303 87 I C -0.007 176.101 176.117 -0.014 0.000 1.044 87 I CA -1.009 60.276 61.300 -0.025 0.000 1.064 87 I CB 1.938 39.882 38.000 -0.093 0.000 1.249 87 I HN 0.161 nan 8.210 nan 0.000 0.433 88 E N 3.326 123.520 120.200 -0.011 0.000 2.191 88 E HA 0.540 4.890 4.350 0.000 0.000 0.278 88 E C -0.494 176.099 176.600 -0.011 0.000 0.972 88 E CA -0.729 55.668 56.400 -0.005 0.000 0.804 88 E CB 1.833 31.534 29.700 0.001 0.000 1.110 88 E HN 0.635 nan 8.360 nan 0.000 0.394 89 A N 1.225 124.041 122.820 -0.007 0.000 2.565 89 A HA 0.352 4.672 4.320 0.000 0.000 0.237 89 A C 1.322 178.905 177.584 -0.001 0.000 1.053 89 A CA 1.081 53.115 52.037 -0.005 0.000 0.755 89 A CB -0.385 18.615 19.000 0.001 0.000 0.980 89 A HN 0.837 nan 8.150 nan 0.000 0.506 90 G N 0.890 109.691 108.800 0.002 0.000 2.234 90 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 90 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 90 G C 0.356 175.260 174.900 0.007 0.000 0.987 90 G CA 0.230 45.333 45.100 0.005 0.000 0.625 90 G HN 1.510 nan 8.290 nan 0.000 0.532 91 V N 1.292 121.209 119.914 0.005 0.000 2.715 91 V HA 0.491 4.611 4.120 0.000 0.000 0.299 91 V C 1.322 177.429 176.094 0.021 0.000 1.054 91 V CA 0.553 62.859 62.300 0.010 0.000 1.077 91 V CB 1.630 33.458 31.823 0.008 0.000 0.972 91 V HN 0.433 nan 8.190 nan 0.000 0.484 92 S N 3.396 119.114 115.700 0.030 0.000 2.481 92 S HA 0.270 4.740 4.470 0.000 0.000 0.282 92 S C 0.898 175.533 174.600 0.058 0.000 1.243 92 S CA -0.423 57.807 58.200 0.049 0.000 1.078 92 S CB -0.072 63.157 63.200 0.048 0.000 0.916 92 S HN 0.575 nan 8.310 nan 0.000 0.495 93 L N 4.762 126.028 121.223 0.070 0.000 2.200 93 L HA 0.263 4.603 4.340 0.000 0.000 0.200 93 L C -0.352 176.481 176.870 -0.063 0.000 1.072 93 L CA 0.468 55.342 54.840 0.057 0.000 0.787 93 L CB -0.042 41.982 42.059 -0.058 0.000 0.957 93 L HN 0.588 nan 8.230 nan 0.000 0.459 94 Y N -0.946 119.462 120.300 0.179 0.000 2.499 94 Y HA 0.518 5.068 4.550 0.000 0.000 0.347 94 Y C -0.270 175.671 175.900 0.069 0.000 0.987 94 Y CA -1.059 57.109 58.100 0.114 0.000 1.044 94 Y CB 1.585 40.112 38.460 0.110 0.000 1.245 94 Y HN -0.148 nan 8.280 nan 0.000 0.461 95 Q N 2.815 122.743 119.800 0.215 0.000 2.347 95 Q HA 0.502 4.842 4.340 0.000 0.000 0.262 95 Q C -1.313 174.761 176.000 0.123 0.000 0.980 95 Q CA -0.184 55.700 55.803 0.134 0.000 0.867 95 Q CB 0.747 29.537 28.738 0.087 0.000 1.242 95 Q HN 0.658 nan 8.270 nan 0.000 0.453 96 I N 2.395 123.026 120.570 0.101 0.000 2.519 96 I HA 0.121 4.291 4.170 0.000 0.000 0.287 96 I C 0.389 176.570 176.117 0.105 0.000 1.047 96 I CA -0.604 60.749 61.300 0.087 0.000 1.381 96 I CB 0.924 38.964 38.000 0.065 0.000 1.417 96 I HN 0.611 nan 8.210 nan 0.000 0.540 97 D N 8.348 128.815 120.400 0.111 0.000 2.426 97 D HA 0.010 4.650 4.640 0.000 0.000 0.261 97 D C -1.467 174.940 176.300 0.178 0.000 1.245 97 D CA -1.194 52.874 54.000 0.113 0.000 0.917 97 D CB 1.103 41.952 40.800 0.083 0.000 1.123 97 D HN 0.284 nan 8.370 nan 0.000 0.508 98 P HA 0.064 nan 4.420 nan 0.000 0.251 98 P C 1.077 178.490 177.300 0.189 0.000 1.223 98 P CA 0.122 63.358 63.100 0.228 0.000 0.796 98 P CB 0.297 32.079 31.700 0.138 0.000 1.068 99 A N 1.754 124.638 122.820 0.106 0.000 1.883 99 A HA -0.311 4.009 4.320 0.000 0.000 0.222 99 A C 2.433 180.035 177.584 0.031 0.000 1.339 99 A CA 3.778 55.850 52.037 0.058 0.000 0.692 99 A CB -2.120 16.898 19.000 0.030 0.000 0.845 99 A HN 0.406 nan 8.150 nan 0.000 0.467 100 T N -3.697 110.828 114.554 -0.047 0.000 2.788 100 T HA -0.206 4.144 4.350 0.000 0.000 0.268 100 T C 1.751 176.379 174.700 -0.119 0.000 1.044 100 T CA 1.783 63.802 62.100 -0.136 0.000 1.139 100 T CB -0.648 68.058 68.868 -0.270 0.000 0.867 100 T HN 0.456 nan 8.240 nan 0.000 0.454 101 Y N 1.706 122.032 120.300 0.045 0.000 2.181 101 Y HA -0.004 4.546 4.550 0.000 0.000 0.288 101 Y C 2.991 178.937 175.900 0.076 0.000 1.146 101 Y CA 1.231 59.361 58.100 0.050 0.000 1.164 101 Y CB -0.912 37.568 38.460 0.034 0.000 0.982 101 Y HN 0.272 nan 8.280 nan 0.000 0.515 102 Q N 0.430 120.364 119.800 0.224 0.000 2.050 102 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 102 Q C 2.381 178.486 176.000 0.175 0.000 0.980 102 Q CA 1.903 57.825 55.803 0.199 0.000 0.840 102 Q CB -0.559 28.265 28.738 0.144 0.000 0.898 102 Q HN 0.396 nan 8.270 nan 0.000 0.424 103 A N -0.617 122.266 122.820 0.105 0.000 1.883 103 A HA -0.216 4.104 4.320 0.000 0.000 0.217 103 A C 2.327 179.956 177.584 0.074 0.000 1.186 103 A CA 2.122 54.197 52.037 0.064 0.000 0.624 103 A CB -1.280 17.736 19.000 0.026 0.000 0.822 103 A HN 0.517 nan 8.150 nan 0.000 0.444 104 T N -1.323 113.285 114.554 0.089 0.000 2.607 104 T HA -0.232 4.118 4.350 0.000 0.000 0.267 104 T C 1.806 176.598 174.700 0.153 0.000 1.049 104 T CA 1.905 64.067 62.100 0.102 0.000 1.162 104 T CB -0.552 68.384 68.868 0.113 0.000 0.863 104 T HN 0.524 nan 8.240 nan 0.000 0.424 105 Y N 2.735 123.068 120.300 0.055 0.000 2.053 105 Y HA -0.235 4.315 4.550 0.000 0.000 0.277 105 Y C 2.222 178.139 175.900 0.029 0.000 1.159 105 Y CA 1.673 59.799 58.100 0.044 0.000 1.125 105 Y CB -0.841 37.649 38.460 0.050 0.000 0.969 105 Y HN 0.227 nan 8.280 nan 0.000 0.492 106 D N -0.775 119.597 120.400 -0.046 0.000 2.133 106 D HA -0.242 4.398 4.640 0.000 0.000 0.192 106 D C 2.416 178.651 176.300 -0.108 0.000 1.001 106 D CA 1.751 55.665 54.000 -0.143 0.000 0.844 106 D CB -0.769 40.010 40.800 -0.035 0.000 0.944 106 D HN 0.391 nan 8.370 nan 0.000 0.447 107 S N 0.353 116.033 115.700 -0.033 0.000 2.344 107 S HA -0.151 4.319 4.470 0.000 0.000 0.217 107 S C 2.156 176.736 174.600 -0.033 0.000 1.033 107 S CA 1.920 60.107 58.200 -0.022 0.000 1.017 107 S CB -0.412 62.791 63.200 0.005 0.000 0.941 107 S HN 0.276 nan 8.310 nan 0.000 0.430 108 A N 1.387 124.200 122.820 -0.012 0.000 1.909 108 A HA -0.285 4.035 4.320 0.000 0.000 0.221 108 A C 2.119 179.669 177.584 -0.057 0.000 1.223 108 A CA 2.409 54.441 52.037 -0.008 0.000 0.658 108 A CB -0.936 18.092 19.000 0.048 0.000 0.831 108 A HN 0.684 nan 8.150 nan 0.000 0.462 109 K N -1.146 119.167 120.400 -0.145 0.000 2.147 109 K HA -0.071 4.249 4.320 0.000 0.000 0.205 109 K C 2.134 178.674 176.600 -0.100 0.000 1.049 109 K CA 0.943 57.131 56.287 -0.165 0.000 0.936 109 K CB -0.485 31.829 32.500 -0.311 0.000 0.722 109 K HN 0.515 nan 8.250 nan 0.000 0.446 110 G N 1.642 110.391 108.800 -0.086 0.000 2.440 110 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 110 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 110 G C 0.990 175.868 174.900 -0.036 0.000 1.154 110 G CA 1.251 46.319 45.100 -0.053 0.000 0.767 110 G HN 0.206 nan 8.290 nan 0.000 0.552 111 D N 0.038 120.420 120.400 -0.029 0.000 2.117 111 D HA -0.091 4.549 4.640 0.000 0.000 0.197 111 D C 2.390 178.680 176.300 -0.016 0.000 0.987 111 D CA 0.607 54.597 54.000 -0.017 0.000 0.829 111 D CB -0.429 40.366 40.800 -0.008 0.000 0.961 111 D HN 0.244 nan 8.370 nan 0.000 0.460 112 L N 1.019 122.229 121.223 -0.021 0.000 2.012 112 L HA -0.113 4.227 4.340 0.000 0.000 0.210 112 L C 2.103 178.963 176.870 -0.016 0.000 1.073 112 L CA 1.945 56.775 54.840 -0.016 0.000 0.748 112 L CB -0.898 41.150 42.059 -0.019 0.000 0.891 112 L HN -0.012 nan 8.230 nan 0.000 0.431 113 A N -0.388 122.418 122.820 -0.024 0.000 1.883 113 A HA -0.253 4.067 4.320 0.000 0.000 0.217 113 A C 2.309 179.886 177.584 -0.013 0.000 1.186 113 A CA 2.168 54.193 52.037 -0.020 0.000 0.624 113 A CB -0.576 18.408 19.000 -0.026 0.000 0.822 113 A HN 0.549 nan 8.150 nan 0.000 0.444 114 K N -0.410 119.982 120.400 -0.013 0.000 2.032 114 K HA -0.110 4.210 4.320 0.000 0.000 0.209 114 K C 2.379 178.976 176.600 -0.005 0.000 1.048 114 K CA 1.238 57.520 56.287 -0.008 0.000 0.927 114 K CB -0.435 32.060 32.500 -0.008 0.000 0.712 114 K HN 0.442 nan 8.250 nan 0.000 0.441 115 A N 1.555 124.372 122.820 -0.005 0.000 1.908 115 A HA -0.265 4.055 4.320 0.000 0.000 0.218 115 A C 2.222 179.805 177.584 -0.001 0.000 1.181 115 A CA 1.829 53.865 52.037 -0.002 0.000 0.627 115 A CB -0.565 18.434 19.000 -0.001 0.000 0.818 115 A HN 0.258 nan 8.150 nan 0.000 0.445 116 Q N -0.050 119.749 119.800 -0.003 0.000 2.096 116 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 116 Q C 2.056 178.056 176.000 0.001 0.000 0.982 116 Q CA 2.354 58.156 55.803 -0.001 0.000 0.850 116 Q CB -0.708 28.028 28.738 -0.003 0.000 0.901 116 Q HN 0.566 nan 8.270 nan 0.000 0.422 117 A N 0.064 122.883 122.820 -0.001 0.000 1.930 117 A HA 0.001 4.321 4.320 0.000 0.000 0.217 117 A C 2.265 179.851 177.584 0.004 0.000 1.175 117 A CA 1.812 53.849 52.037 0.001 0.000 0.627 117 A CB -1.061 17.938 19.000 -0.001 0.000 0.815 117 A HN 0.501 nan 8.150 nan 0.000 0.443 118 A N -0.222 122.600 122.820 0.003 0.000 1.969 118 A HA 0.206 4.526 4.320 0.000 0.000 0.218 118 A C 2.436 180.024 177.584 0.007 0.000 1.169 118 A CA 1.859 53.899 52.037 0.005 0.000 0.635 118 A CB -0.823 18.180 19.000 0.004 0.000 0.810 118 A HN 0.981 nan 8.150 nan 0.000 0.445 119 A N 1.017 123.840 122.820 0.006 0.000 1.930 119 A HA -0.189 4.131 4.320 0.000 0.000 0.217 119 A C 1.893 179.483 177.584 0.011 0.000 1.175 119 A CA 1.979 54.020 52.037 0.007 0.000 0.627 119 A CB -0.799 18.204 19.000 0.005 0.000 0.815 119 A HN 0.758 nan 8.150 nan 0.000 0.443 120 N N 0.167 118.873 118.700 0.011 0.000 2.069 120 N HA -0.186 4.554 4.740 0.000 0.000 0.191 120 N C 1.308 176.829 175.510 0.018 0.000 1.031 120 N CA 2.217 55.275 53.050 0.013 0.000 0.852 120 N CB -0.493 38.000 38.487 0.010 0.000 1.018 120 N HN 0.344 nan 8.380 nan 0.000 0.423 121 I N 0.642 121.223 120.570 0.017 0.000 2.179 121 I HA -0.176 3.994 4.170 0.000 0.000 0.242 121 I C 2.474 178.610 176.117 0.031 0.000 1.088 121 I CA 1.499 62.812 61.300 0.022 0.000 1.357 121 I CB -0.679 37.332 38.000 0.018 0.000 1.051 121 I HN 0.402 nan 8.210 nan 0.000 0.409 122 A N -0.682 122.155 122.820 0.027 0.000 1.902 122 A HA -0.274 4.046 4.320 0.000 0.000 0.217 122 A C 2.257 179.867 177.584 0.043 0.000 1.181 122 A CA 1.802 53.859 52.037 0.032 0.000 0.623 122 A CB -0.674 18.335 19.000 0.016 0.000 0.818 122 A HN 0.419 nan 8.150 nan 0.000 0.443 123 Q N 0.004 119.825 119.800 0.035 0.000 2.096 123 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 123 Q C 1.867 177.901 176.000 0.057 0.000 0.982 123 Q CA 1.710 57.537 55.803 0.041 0.000 0.850 123 Q CB -0.581 28.174 28.738 0.029 0.000 0.901 123 Q HN 0.662 nan 8.270 nan 0.000 0.422 124 L N -0.476 120.776 121.223 0.048 0.000 2.079 124 L HA -0.238 4.102 4.340 0.000 0.000 0.210 124 L C 2.245 179.158 176.870 0.071 0.000 1.081 124 L CA 1.763 56.632 54.840 0.048 0.000 0.752 124 L CB -0.723 41.356 42.059 0.033 0.000 0.896 124 L HN 0.282 nan 8.230 nan 0.000 0.433 125 T N -0.978 113.633 114.554 0.095 0.000 2.746 125 T HA -0.148 4.202 4.350 0.000 0.000 0.267 125 T C 1.979 176.843 174.700 0.274 0.000 1.039 125 T CA 1.330 63.526 62.100 0.160 0.000 1.142 125 T CB -0.275 68.699 68.868 0.176 0.000 0.866 125 T HN 0.068 nan 8.240 nan 0.000 0.444 126 V N 2.722 122.766 119.914 0.217 0.000 2.343 126 V HA -0.193 3.927 4.120 0.000 0.000 0.247 126 V C 2.432 178.676 176.094 0.249 0.000 1.051 126 V CA 1.472 63.924 62.300 0.254 0.000 1.036 126 V CB -0.696 31.207 31.823 0.134 0.000 0.654 126 V HN 0.453 nan 8.190 nan 0.000 0.451 127 N N 0.437 119.227 118.700 0.149 0.000 2.069 127 N HA -0.181 4.559 4.740 0.000 0.000 0.191 127 N C 1.967 177.526 175.510 0.082 0.000 1.031 127 N CA 1.542 54.652 53.050 0.100 0.000 0.852 127 N CB -0.414 38.109 38.487 0.060 0.000 1.018 127 N HN 0.469 nan 8.380 nan 0.000 0.423 128 R N -0.224 120.314 120.500 0.064 0.000 2.080 128 R HA -0.121 4.219 4.340 0.000 0.000 0.236 128 R C 2.162 178.434 176.300 -0.048 0.000 1.137 128 R CA 1.364 57.450 56.100 -0.023 0.000 0.943 128 R CB -0.466 29.781 30.300 -0.089 0.000 0.846 128 R HN 0.301 nan 8.270 nan 0.000 0.431 129 Y N 1.168 121.494 120.300 0.043 0.000 2.128 129 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 129 Y C 2.616 178.465 175.900 -0.084 0.000 1.154 129 Y CA 1.752 59.864 58.100 0.020 0.000 1.149 129 Y CB -0.329 38.234 38.460 0.173 0.000 0.976 129 Y HN 0.168 nan 8.280 nan 0.000 0.505 130 Q N 0.143 120.023 119.800 0.133 0.000 2.045 130 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 130 Q C 2.158 178.144 176.000 -0.023 0.000 0.991 130 Q CA 2.061 57.875 55.803 0.019 0.000 0.851 130 Q CB -0.260 28.525 28.738 0.078 0.000 0.911 130 Q HN 0.452 nan 8.270 nan 0.000 0.418 131 K N 0.374 120.769 120.400 -0.008 0.000 2.097 131 K HA -0.119 4.201 4.320 0.000 0.000 0.206 131 K C 1.901 178.471 176.600 -0.050 0.000 1.049 131 K CA 0.953 57.223 56.287 -0.027 0.000 0.933 131 K CB -0.089 32.398 32.500 -0.022 0.000 0.717 131 K HN 0.197 nan 8.250 nan 0.000 0.442 132 L N 0.751 121.935 121.223 -0.064 0.000 2.478 132 L HA -0.054 4.286 4.340 0.000 0.000 0.223 132 L C 1.974 178.794 176.870 -0.084 0.000 1.140 132 L CA -0.115 54.679 54.840 -0.077 0.000 0.842 132 L CB -0.112 41.886 42.059 -0.101 0.000 0.953 132 L HN 0.129 nan 8.230 nan 0.000 0.452 133 L N 0.132 121.297 121.223 -0.097 0.000 2.217 133 L HA 0.045 4.385 4.340 0.000 0.000 0.211 133 L C 2.165 178.964 176.870 -0.119 0.000 1.107 133 L CA 1.466 56.228 54.840 -0.129 0.000 0.783 133 L CB -0.804 41.137 42.059 -0.198 0.000 0.919 133 L HN 0.091 nan 8.230 nan 0.000 0.442 134 G N -2.525 106.217 108.800 -0.096 0.000 2.744 134 G HA2 -0.119 3.841 3.960 0.000 0.000 0.211 134 G HA3 -0.119 3.841 3.960 0.000 0.000 0.211 134 G C 1.386 176.224 174.900 -0.104 0.000 1.143 134 G CA 0.896 45.942 45.100 -0.091 0.000 0.788 134 G HN 0.405 nan 8.290 nan 0.000 0.534 135 T N -1.960 112.527 114.554 -0.111 0.000 2.989 135 T HA 0.251 4.601 4.350 0.000 0.000 0.250 135 T C 0.737 175.351 174.700 -0.144 0.000 0.981 135 T CA 0.054 62.089 62.100 -0.110 0.000 0.980 135 T CB 0.118 68.942 68.868 -0.073 0.000 1.133 135 T HN 0.249 nan 8.240 nan 0.000 0.489 136 Q N -0.239 119.476 119.800 -0.141 0.000 2.416 136 Q HA 0.423 4.763 4.340 0.000 0.000 0.279 136 Q C -1.586 174.312 176.000 -0.169 0.000 1.101 136 Q CA -0.896 54.837 55.803 -0.116 0.000 0.830 136 Q CB 1.525 30.248 28.738 -0.025 0.000 1.402 136 Q HN 0.419 nan 8.270 nan 0.000 0.445 137 Y N 1.587 121.883 120.300 -0.008 0.000 2.436 137 Y HA 0.314 4.864 4.550 0.000 0.000 0.343 137 Y C -0.004 175.903 175.900 0.011 0.000 1.008 137 Y CA -0.054 58.046 58.100 -0.001 0.000 1.241 137 Y CB 0.365 38.827 38.460 0.004 0.000 1.153 137 Y HN 0.313 nan 8.280 nan 0.000 0.521 138 I N 2.943 123.592 120.570 0.132 0.000 2.474 138 I HA 0.260 4.430 4.170 0.000 0.000 0.294 138 I C -0.183 176.013 176.117 0.132 0.000 1.005 138 I CA -1.061 60.317 61.300 0.130 0.000 1.113 138 I CB 1.891 39.961 38.000 0.117 0.000 1.289 138 I HN 0.571 nan 8.210 nan 0.000 0.436 139 S N 4.072 119.859 115.700 0.145 0.000 2.537 139 S HA 0.066 4.536 4.470 0.000 0.000 0.286 139 S C 0.836 175.510 174.600 0.123 0.000 1.299 139 S CA -0.503 57.766 58.200 0.116 0.000 1.067 139 S CB 1.246 64.506 63.200 0.100 0.000 0.864 139 S HN 0.643 nan 8.310 nan 0.000 0.494 140 K N 2.367 122.831 120.400 0.107 0.000 2.152 140 K HA -0.124 4.196 4.320 0.000 0.000 0.206 140 K C 2.316 178.968 176.600 0.087 0.000 1.048 140 K CA 1.660 58.023 56.287 0.128 0.000 0.933 140 K CB -0.279 32.276 32.500 0.093 0.000 0.721 140 K HN 0.815 nan 8.250 nan 0.000 0.447 141 Q N -0.242 119.589 119.800 0.051 0.000 1.993 141 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 141 Q C 1.976 177.966 176.000 -0.017 0.000 0.984 141 Q CA 1.817 57.627 55.803 0.012 0.000 0.837 141 Q CB -0.097 28.652 28.738 0.018 0.000 0.902 141 Q HN 0.269 nan 8.270 nan 0.000 0.423 142 E N -0.439 119.767 120.200 0.011 0.000 2.160 142 E HA -0.217 4.133 4.350 0.000 0.000 0.195 142 E C 1.516 177.945 176.600 -0.286 0.000 0.991 142 E CA 1.032 57.411 56.400 -0.035 0.000 0.810 142 E CB -0.093 29.686 29.700 0.131 0.000 0.742 142 E HN 0.338 nan 8.360 nan 0.000 0.466 143 Y N 1.251 121.329 120.300 -0.370 0.000 2.206 143 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 143 Y C 1.521 177.242 175.900 -0.298 0.000 1.123 143 Y CA 1.458 59.269 58.100 -0.481 0.000 1.142 143 Y CB -0.113 38.217 38.460 -0.216 0.000 1.006 143 Y HN -0.020 nan 8.280 nan 0.000 0.518 144 D N -0.128 120.080 120.400 -0.320 0.000 2.178 144 D HA -0.173 4.467 4.640 0.000 0.000 0.201 144 D C 1.976 178.116 176.300 -0.266 0.000 0.980 144 D CA 1.243 55.045 54.000 -0.330 0.000 0.842 144 D CB -0.257 40.446 40.800 -0.162 0.000 0.948 144 D HN 0.365 nan 8.370 nan 0.000 0.472 145 Q N 0.919 120.591 119.800 -0.213 0.000 2.084 145 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 145 Q C 1.948 177.841 176.000 -0.179 0.000 0.978 145 Q CA 1.875 57.583 55.803 -0.158 0.000 0.844 145 Q CB -0.476 28.198 28.738 -0.107 0.000 0.898 145 Q HN 0.197 nan 8.270 nan 0.000 0.426 146 A N -0.200 122.456 122.820 -0.274 0.000 1.877 146 A HA -0.141 4.179 4.320 0.000 0.000 0.216 146 A C 1.975 179.448 177.584 -0.185 0.000 1.186 146 A CA 1.419 53.333 52.037 -0.205 0.000 0.620 146 A CB -0.841 17.990 19.000 -0.283 0.000 0.822 146 A HN 0.413 nan 8.150 nan 0.000 0.443 147 L N -0.223 120.811 121.223 -0.316 0.000 2.013 147 L HA -0.189 4.151 4.340 0.000 0.000 0.212 147 L C 2.974 179.744 176.870 -0.166 0.000 1.073 147 L CA 2.093 56.770 54.840 -0.271 0.000 0.753 147 L CB -1.000 40.806 42.059 -0.422 0.000 0.890 147 L HN 0.416 nan 8.230 nan 0.000 0.432 148 A N -1.384 121.338 122.820 -0.162 0.000 1.933 148 A HA -0.216 4.104 4.320 0.000 0.000 0.218 148 A C 2.091 179.631 177.584 -0.072 0.000 1.175 148 A CA 1.877 53.851 52.037 -0.105 0.000 0.628 148 A CB -0.553 18.389 19.000 -0.097 0.000 0.814 148 A HN 0.444 nan 8.150 nan 0.000 0.444 149 D N -0.291 120.067 120.400 -0.069 0.000 2.149 149 D HA 0.038 4.678 4.640 0.000 0.000 0.201 149 D C 2.279 178.561 176.300 -0.029 0.000 0.972 149 D CA 1.197 55.173 54.000 -0.040 0.000 0.835 149 D CB -0.178 40.605 40.800 -0.027 0.000 0.966 149 D HN 0.391 nan 8.370 nan 0.000 0.476 150 A N 1.024 123.823 122.820 -0.036 0.000 1.877 150 A HA -0.246 4.074 4.320 0.000 0.000 0.216 150 A C 2.149 179.718 177.584 -0.026 0.000 1.186 150 A CA 1.892 53.915 52.037 -0.023 0.000 0.620 150 A CB -0.776 18.209 19.000 -0.024 0.000 0.822 150 A HN 0.250 nan 8.150 nan 0.000 0.443 151 Q N -0.719 119.057 119.800 -0.040 0.000 2.061 151 Q HA -0.315 4.025 4.340 0.000 0.000 0.204 151 Q C 2.276 178.262 176.000 -0.024 0.000 0.984 151 Q CA 2.219 58.002 55.803 -0.033 0.000 0.846 151 Q CB -0.221 28.491 28.738 -0.044 0.000 0.902 151 Q HN 0.800 nan 8.270 nan 0.000 0.421 152 Q N -0.513 119.272 119.800 -0.025 0.000 2.050 152 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 152 Q C 1.975 177.969 176.000 -0.011 0.000 0.980 152 Q CA 1.733 57.526 55.803 -0.017 0.000 0.840 152 Q CB -0.293 28.435 28.738 -0.018 0.000 0.898 152 Q HN 0.512 nan 8.270 nan 0.000 0.424 153 A N 0.914 123.728 122.820 -0.009 0.000 1.902 153 A HA -0.226 4.094 4.320 0.000 0.000 0.217 153 A C 1.789 179.371 177.584 -0.003 0.000 1.181 153 A CA 1.653 53.687 52.037 -0.004 0.000 0.623 153 A CB -0.719 18.281 19.000 -0.001 0.000 0.818 153 A HN 0.477 nan 8.150 nan 0.000 0.443 154 N N 0.681 119.378 118.700 -0.005 0.000 2.104 154 N HA -0.136 4.604 4.740 0.000 0.000 0.190 154 N C 1.857 177.365 175.510 -0.002 0.000 1.024 154 N CA 1.619 54.667 53.050 -0.003 0.000 0.853 154 N CB -0.637 37.847 38.487 -0.005 0.000 1.008 154 N HN 0.483 nan 8.380 nan 0.000 0.424 155 A N 0.967 123.784 122.820 -0.005 0.000 1.933 155 A HA 0.043 4.363 4.320 0.000 0.000 0.218 155 A C 2.365 179.949 177.584 -0.000 0.000 1.175 155 A CA 1.814 53.849 52.037 -0.003 0.000 0.628 155 A CB -0.706 18.291 19.000 -0.006 0.000 0.814 155 A HN 0.325 nan 8.150 nan 0.000 0.444 156 A N -0.485 122.335 122.820 -0.001 0.000 1.930 156 A HA 0.041 4.361 4.320 0.000 0.000 0.217 156 A C 2.208 179.793 177.584 0.003 0.000 1.175 156 A CA 1.693 53.731 52.037 0.001 0.000 0.627 156 A CB -0.822 18.178 19.000 0.000 0.000 0.815 156 A HN 0.373 nan 8.150 nan 0.000 0.443 157 V N -0.018 119.897 119.914 0.002 0.000 2.261 157 V HA -0.249 3.871 4.120 0.000 0.000 0.246 157 V C 2.742 178.840 176.094 0.006 0.000 1.047 157 V CA 2.518 64.820 62.300 0.003 0.000 1.015 157 V CB -1.600 30.225 31.823 0.003 0.000 0.642 157 V HN 0.610 nan 8.190 nan 0.000 0.446 158 T N 0.785 115.343 114.554 0.005 0.000 2.699 158 T HA -0.252 4.098 4.350 0.000 0.000 0.268 158 T C 2.055 176.761 174.700 0.010 0.000 1.036 158 T CA 1.843 63.947 62.100 0.008 0.000 1.147 158 T CB -0.578 68.293 68.868 0.005 0.000 0.862 158 T HN 0.582 nan 8.240 nan 0.000 0.446 159 A N 1.587 124.412 122.820 0.009 0.000 1.877 159 A HA 0.169 4.489 4.320 0.000 0.000 0.216 159 A C 2.715 180.308 177.584 0.015 0.000 1.186 159 A CA 1.899 53.943 52.037 0.012 0.000 0.620 159 A CB -1.227 17.778 19.000 0.009 0.000 0.822 159 A HN 0.539 nan 8.150 nan 0.000 0.443 160 A N -0.194 122.633 122.820 0.012 0.000 1.933 160 A HA -0.157 4.163 4.320 0.000 0.000 0.218 160 A C 2.079 179.675 177.584 0.020 0.000 1.175 160 A CA 1.723 53.769 52.037 0.014 0.000 0.628 160 A CB -0.453 18.551 19.000 0.006 0.000 0.814 160 A HN 0.535 nan 8.150 nan 0.000 0.444 161 K N -0.321 120.091 120.400 0.019 0.000 2.113 161 K HA -0.147 4.173 4.320 0.000 0.000 0.208 161 K C 2.170 178.792 176.600 0.036 0.000 1.047 161 K CA 1.271 57.573 56.287 0.026 0.000 0.928 161 K CB -0.306 32.206 32.500 0.021 0.000 0.716 161 K HN 0.477 nan 8.250 nan 0.000 0.446 162 A N 1.171 124.010 122.820 0.032 0.000 1.970 162 A HA 0.068 4.388 4.320 0.000 0.000 0.216 162 A C 2.301 179.913 177.584 0.047 0.000 1.170 162 A CA 1.260 53.318 52.037 0.036 0.000 0.645 162 A CB -0.309 18.707 19.000 0.028 0.000 0.816 162 A HN 0.293 nan 8.150 nan 0.000 0.447 163 A N -0.459 122.389 122.820 0.046 0.000 1.969 163 A HA 0.068 4.388 4.320 0.000 0.000 0.218 163 A C 2.154 179.790 177.584 0.088 0.000 1.169 163 A CA 1.587 53.659 52.037 0.058 0.000 0.635 163 A CB -0.671 18.357 19.000 0.045 0.000 0.810 163 A HN 0.305 nan 8.150 nan 0.000 0.445 164 V N -0.120 119.846 119.914 0.088 0.000 2.307 164 V HA -0.260 3.860 4.120 0.000 0.000 0.245 164 V C 2.496 178.698 176.094 0.180 0.000 1.045 164 V CA 2.255 64.644 62.300 0.150 0.000 1.024 164 V CB -0.648 31.238 31.823 0.104 0.000 0.651 164 V HN 0.767 nan 8.190 nan 0.000 0.449 165 E N -0.008 120.254 120.200 0.104 0.000 2.070 165 E HA -0.264 4.086 4.350 0.000 0.000 0.197 165 E C 2.204 178.831 176.600 0.044 0.000 1.004 165 E CA 2.163 58.600 56.400 0.062 0.000 0.805 165 E CB -0.174 29.549 29.700 0.040 0.000 0.744 165 E HN 0.644 nan 8.360 nan 0.000 0.451 166 T N 0.501 115.091 114.554 0.061 0.000 2.684 166 T HA -0.172 4.178 4.350 0.000 0.000 0.267 166 T C 1.862 176.605 174.700 0.072 0.000 1.036 166 T CA 1.475 63.613 62.100 0.063 0.000 1.148 166 T CB -0.344 68.566 68.868 0.069 0.000 0.863 166 T HN 0.352 nan 8.240 nan 0.000 0.436 167 A N 1.340 124.226 122.820 0.109 0.000 1.930 167 A HA -0.032 4.288 4.320 0.000 0.000 0.217 167 A C 2.302 179.877 177.584 -0.015 0.000 1.175 167 A CA 1.597 53.718 52.037 0.139 0.000 0.627 167 A CB -0.540 18.616 19.000 0.261 0.000 0.815 167 A HN 0.419 nan 8.150 nan 0.000 0.443 168 R N -0.371 120.072 120.500 -0.095 0.000 2.066 168 R HA -0.043 4.297 4.340 0.000 0.000 0.232 168 R C 1.939 178.046 176.300 -0.322 0.000 1.131 168 R CA 1.635 57.482 56.100 -0.422 0.000 0.955 168 R CB -0.372 29.793 30.300 -0.226 0.000 0.851 168 R HN 0.510 nan 8.270 nan 0.000 0.432 169 I N 1.443 121.894 120.570 -0.198 0.000 2.226 169 I HA -0.323 3.847 4.170 0.000 0.000 0.245 169 I C 1.680 177.640 176.117 -0.262 0.000 1.100 169 I CA 1.251 62.399 61.300 -0.253 0.000 1.374 169 I CB -0.303 37.628 38.000 -0.114 0.000 1.057 169 I HN 0.298 nan 8.210 nan 0.000 0.413 170 N N 0.594 119.248 118.700 -0.076 0.000 2.120 170 N HA -0.184 4.556 4.740 0.000 0.000 0.188 170 N C 1.822 177.171 175.510 -0.269 0.000 1.024 170 N CA 1.145 54.154 53.050 -0.067 0.000 0.852 170 N CB -0.555 37.940 38.487 0.014 0.000 1.003 170 N HN 0.221 nan 8.380 nan 0.000 0.424 171 L N 1.476 122.564 121.223 -0.226 0.000 2.012 171 L HA -0.043 4.297 4.340 0.000 0.000 0.210 171 L C 2.170 178.901 176.870 -0.232 0.000 1.073 171 L CA 1.623 56.334 54.840 -0.215 0.000 0.748 171 L CB -1.061 40.854 42.059 -0.241 0.000 0.891 171 L HN 0.143 nan 8.230 nan 0.000 0.431 172 A N -1.368 121.272 122.820 -0.300 0.000 1.948 172 A HA -0.268 4.052 4.320 0.000 0.000 0.220 172 A C 2.022 179.467 177.584 -0.231 0.000 1.177 172 A CA 1.964 53.825 52.037 -0.293 0.000 0.636 172 A CB -1.157 17.611 19.000 -0.388 0.000 0.815 172 A HN 0.595 nan 8.150 nan 0.000 0.449 173 Y N 1.071 121.268 120.300 -0.172 0.000 2.616 173 Y HA -0.069 4.481 4.550 0.000 0.000 0.296 173 Y C 2.788 178.591 175.900 -0.162 0.000 1.154 173 Y CA 1.024 59.030 58.100 -0.156 0.000 1.325 173 Y CB -1.016 37.337 38.460 -0.179 0.000 1.007 173 Y HN 0.544 nan 8.280 nan 0.000 0.542 174 T N -2.728 111.790 114.554 -0.059 0.000 2.951 174 T HA -0.091 4.259 4.350 0.000 0.000 0.268 174 T C 0.879 175.599 174.700 0.033 0.000 1.073 174 T CA 0.473 62.548 62.100 -0.042 0.000 1.134 174 T CB -0.140 68.699 68.868 -0.048 0.000 0.884 174 T HN -0.102 nan 8.240 nan 0.000 0.479 175 K N 2.190 122.608 120.400 0.031 0.000 2.292 175 K HA 0.457 4.777 4.320 0.000 0.000 0.290 175 K C -1.008 175.649 176.600 0.095 0.000 1.083 175 K CA -0.248 56.074 56.287 0.059 0.000 0.918 175 K CB 1.017 33.532 32.500 0.024 0.000 1.089 175 K HN 0.154 nan 8.250 nan 0.000 0.473 176 V N 3.400 123.401 119.914 0.145 0.000 2.465 176 V HA 0.396 4.516 4.120 0.000 0.000 0.279 176 V C 0.442 176.629 176.094 0.155 0.000 1.045 176 V CA -0.673 61.731 62.300 0.173 0.000 0.938 176 V CB 0.988 32.952 31.823 0.236 0.000 0.986 176 V HN 0.913 nan 8.190 nan 0.000 0.467 177 T N 0.757 115.379 114.554 0.112 0.000 2.864 177 T HA 0.656 5.006 4.350 0.000 0.000 0.289 177 T C -0.289 174.437 174.700 0.044 0.000 1.082 177 T CA -0.702 61.437 62.100 0.064 0.000 1.009 177 T CB 1.905 70.801 68.868 0.046 0.000 1.234 177 T HN 0.671 nan 8.240 nan 0.000 0.526 178 S N 0.805 116.509 115.700 0.006 0.000 2.509 178 S HA 0.537 5.007 4.470 0.000 0.000 0.297 178 S C -1.764 172.836 174.600 0.000 0.000 1.118 178 S CA -1.900 56.294 58.200 -0.008 0.000 1.074 178 S CB 1.104 64.276 63.200 -0.047 0.000 1.038 178 S HN 0.618 nan 8.310 nan 0.000 0.498 179 P HA 0.152 nan 4.420 nan 0.000 0.229 179 P C 0.315 177.617 177.300 0.004 0.000 1.160 179 P CA 0.500 63.604 63.100 0.007 0.000 0.777 179 P CB -0.372 31.334 31.700 0.009 0.000 0.814 180 I N -4.670 115.898 120.570 -0.003 0.000 2.846 180 I HA 0.561 4.731 4.170 0.000 0.000 0.307 180 I C -0.495 175.618 176.117 -0.008 0.000 1.053 180 I CA -1.229 60.072 61.300 0.002 0.000 1.050 180 I CB 2.250 40.253 38.000 0.006 0.000 1.239 180 I HN -0.421 nan 8.210 nan 0.000 0.439 181 S N 1.918 117.619 115.700 0.000 0.000 2.562 181 S HA 0.872 5.342 4.470 0.000 0.000 0.275 181 S C 0.140 174.734 174.600 -0.010 0.000 1.281 181 S CA 0.105 58.302 58.200 -0.005 0.000 1.045 181 S CB 1.234 64.438 63.200 0.007 0.000 0.962 181 S HN 1.161 nan 8.310 nan 0.000 0.503 182 G N 1.337 110.125 108.800 -0.020 0.000 2.321 182 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 182 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 182 G C -1.689 173.188 174.900 -0.039 0.000 1.287 182 G CA -1.077 44.002 45.100 -0.036 0.000 0.846 182 G HN 0.570 nan 8.290 nan 0.000 0.508 183 R N -0.032 120.434 120.500 -0.056 0.000 2.234 183 R HA 0.638 4.978 4.340 0.000 0.000 0.324 183 R C -0.039 176.218 176.300 -0.070 0.000 1.054 183 R CA -0.447 55.627 56.100 -0.043 0.000 0.912 183 R CB 0.563 30.837 30.300 -0.043 0.000 1.030 183 R HN 0.538 nan 8.270 nan 0.000 0.455 184 I N 3.785 124.297 120.570 -0.097 0.000 2.440 184 I HA 0.432 4.602 4.170 0.000 0.000 0.294 184 I C 0.673 176.744 176.117 -0.076 0.000 0.995 184 I CA 0.069 61.270 61.300 -0.166 0.000 1.306 184 I CB 1.421 39.179 38.000 -0.405 0.000 1.407 184 I HN 0.813 nan 8.210 nan 0.000 0.501 185 G N 5.722 114.490 108.800 -0.053 0.000 2.630 185 G HA2 0.260 4.220 3.960 0.000 0.000 0.223 185 G HA3 0.260 4.220 3.960 0.000 0.000 0.223 185 G C -0.482 174.465 174.900 0.078 0.000 1.434 185 G CA -0.577 44.529 45.100 0.012 0.000 1.057 185 G HN 0.456 nan 8.290 nan 0.000 0.570 186 K N 0.205 120.657 120.400 0.087 0.000 2.319 186 K HA 0.216 4.536 4.320 0.000 0.000 0.265 186 K C 0.234 176.947 176.600 0.187 0.000 1.000 186 K CA -0.034 56.329 56.287 0.128 0.000 0.943 186 K CB 1.315 33.865 32.500 0.084 0.000 0.950 186 K HN 0.300 nan 8.250 nan 0.000 0.485 187 S N 1.610 117.464 115.700 0.257 0.000 2.513 187 S HA 0.102 4.572 4.470 0.000 0.000 0.276 187 S C 0.821 175.536 174.600 0.191 0.000 1.254 187 S CA -0.571 57.826 58.200 0.329 0.000 1.053 187 S CB 0.272 63.709 63.200 0.394 0.000 0.958 187 S HN 0.351 nan 8.310 nan 0.000 0.491 188 N N 2.716 121.515 118.700 0.165 0.000 2.461 188 N HA 0.113 4.853 4.740 0.000 0.000 0.188 188 N C -0.545 174.999 175.510 0.057 0.000 1.134 188 N CA 0.337 53.438 53.050 0.085 0.000 0.878 188 N CB 0.298 38.819 38.487 0.056 0.000 0.972 188 N HN 0.323 nan 8.380 nan 0.000 0.456 189 V N 0.612 120.573 119.914 0.078 0.000 2.709 189 V HA 0.253 4.373 4.120 0.000 0.000 0.308 189 V C 0.001 176.131 176.094 0.061 0.000 1.062 189 V CA -0.770 61.546 62.300 0.027 0.000 0.901 189 V CB 2.057 33.840 31.823 -0.067 0.000 1.003 189 V HN 0.139 nan 8.190 nan 0.000 0.425 190 T N 1.427 116.000 114.554 0.031 0.000 2.847 190 T HA 0.518 4.868 4.350 0.000 0.000 0.279 190 T C 0.032 174.752 174.700 0.033 0.000 0.984 190 T CA -0.637 61.482 62.100 0.032 0.000 0.988 190 T CB 1.007 69.885 68.868 0.016 0.000 1.040 190 T HN 0.636 nan 8.240 nan 0.000 0.528 191 E N -0.131 120.087 120.200 0.029 0.000 2.392 191 E HA 0.390 4.740 4.350 0.000 0.000 0.264 191 E C 1.290 177.900 176.600 0.018 0.000 1.024 191 E CA 0.878 57.297 56.400 0.030 0.000 0.903 191 E CB 0.160 29.869 29.700 0.015 0.000 0.963 191 E HN 1.067 nan 8.360 nan 0.000 0.432 192 G N 1.793 110.605 108.800 0.019 0.000 2.159 192 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 192 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 192 G C 0.249 175.152 174.900 0.005 0.000 0.977 192 G CA 0.019 45.126 45.100 0.013 0.000 0.652 192 G HN 0.749 nan 8.290 nan 0.000 0.531 193 A N -0.073 122.746 122.820 -0.002 0.000 2.371 193 A HA 0.708 5.028 4.320 0.000 0.000 0.257 193 A C 0.352 177.925 177.584 -0.019 0.000 1.089 193 A CA -0.262 51.766 52.037 -0.014 0.000 0.794 193 A CB 0.580 19.564 19.000 -0.027 0.000 1.029 193 A HN 0.874 nan 8.150 nan 0.000 0.488 194 L N 2.622 123.835 121.223 -0.016 0.000 2.369 194 L HA 0.356 4.696 4.340 0.000 0.000 0.279 194 L C 0.288 177.141 176.870 -0.029 0.000 1.108 194 L CA 0.429 55.261 54.840 -0.015 0.000 0.852 194 L CB 0.613 42.667 42.059 -0.009 0.000 1.169 194 L HN 0.564 nan 8.230 nan 0.000 0.452 195 V N 2.227 122.121 119.914 -0.034 0.000 2.667 195 V HA 0.696 4.816 4.120 0.000 0.000 0.308 195 V C -0.491 175.585 176.094 -0.030 0.000 1.048 195 V CA -0.837 61.432 62.300 -0.053 0.000 0.928 195 V CB 1.761 33.528 31.823 -0.094 0.000 1.004 195 V HN 0.783 nan 8.190 nan 0.000 0.444 196 Q N 2.646 122.424 119.800 -0.036 0.000 2.340 196 Q HA 0.345 4.685 4.340 0.000 0.000 0.268 196 Q C -0.205 175.770 176.000 -0.042 0.000 1.031 196 Q CA -0.503 55.285 55.803 -0.025 0.000 0.804 196 Q CB 1.618 30.344 28.738 -0.021 0.000 1.286 196 Q HN 1.000 nan 8.270 nan 0.000 0.448 197 N N 2.139 120.814 118.700 -0.042 0.000 2.365 197 N HA -0.064 4.676 4.740 0.000 0.000 0.265 197 N C 0.450 175.923 175.510 -0.061 0.000 1.288 197 N CA 1.423 54.430 53.050 -0.072 0.000 0.869 197 N CB 0.163 38.609 38.487 -0.069 0.000 1.071 197 N HN 0.936 nan 8.380 nan 0.000 0.480 198 G N 2.247 111.004 108.800 -0.071 0.000 2.157 198 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 198 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 198 G C 0.047 174.921 174.900 -0.042 0.000 0.979 198 G CA 0.428 45.496 45.100 -0.054 0.000 0.650 198 G HN 0.860 nan 8.290 nan 0.000 0.529 199 Q N -0.223 119.551 119.800 -0.044 0.000 2.432 199 Q HA 0.676 5.016 4.340 0.000 0.000 0.264 199 Q C 1.615 177.595 176.000 -0.033 0.000 1.035 199 Q CA 0.477 56.259 55.803 -0.036 0.000 0.908 199 Q CB 1.013 29.728 28.738 -0.039 0.000 1.280 199 Q HN 0.865 nan 8.270 nan 0.000 0.455 200 A N 2.967 125.772 122.820 -0.025 0.000 1.845 200 A HA -0.083 4.237 4.320 0.000 0.000 0.215 200 A C 1.177 178.749 177.584 -0.020 0.000 1.195 200 A CA 1.568 53.592 52.037 -0.021 0.000 0.616 200 A CB -1.162 17.828 19.000 -0.016 0.000 0.832 200 A HN 0.920 nan 8.150 nan 0.000 0.443 201 T N -0.919 113.623 114.554 -0.019 0.000 2.851 201 T HA 0.600 4.950 4.350 0.000 0.000 0.298 201 T C 0.120 174.808 174.700 -0.019 0.000 0.977 201 T CA -0.364 61.727 62.100 -0.015 0.000 1.126 201 T CB 1.097 69.960 68.868 -0.010 0.000 0.916 201 T HN 0.810 nan 8.240 nan 0.000 0.529 202 A N 3.411 126.224 122.820 -0.011 0.000 2.425 202 A HA 0.461 4.781 4.320 0.000 0.000 0.242 202 A C 1.469 179.055 177.584 0.005 0.000 1.077 202 A CA -0.724 51.308 52.037 -0.007 0.000 0.781 202 A CB -0.099 18.902 19.000 0.001 0.000 1.020 202 A HN 0.994 nan 8.150 nan 0.000 0.494 203 L N 0.405 121.633 121.223 0.007 0.000 2.109 203 L HA 0.195 4.535 4.340 0.000 0.000 0.207 203 L C 1.184 178.155 176.870 0.169 0.000 1.086 203 L CA 1.412 56.269 54.840 0.027 0.000 0.760 203 L CB -0.501 41.490 42.059 -0.113 0.000 0.910 203 L HN 0.858 nan 8.230 nan 0.000 0.437 204 A N -1.437 121.468 122.820 0.143 0.000 2.586 204 A HA 0.659 4.979 4.320 0.000 0.000 0.290 204 A C -0.985 176.610 177.584 0.018 0.000 1.086 204 A CA -0.460 51.638 52.037 0.100 0.000 0.665 204 A CB 1.205 20.261 19.000 0.093 0.000 1.279 204 A HN -0.093 nan 8.150 nan 0.000 0.423 205 T N 0.792 115.334 114.554 -0.019 0.000 2.848 205 T HA 0.626 4.976 4.350 0.000 0.000 0.285 205 T C -0.666 173.994 174.700 -0.066 0.000 0.995 205 T CA -0.227 61.854 62.100 -0.033 0.000 0.970 205 T CB 1.268 70.126 68.868 -0.016 0.000 0.976 205 T HN 1.892 nan 8.240 nan 0.000 0.441 206 V N 2.451 122.324 119.914 -0.068 0.000 2.555 206 V HA 0.684 4.804 4.120 0.000 0.000 0.302 206 V C -1.231 174.832 176.094 -0.051 0.000 1.038 206 V CA -0.643 61.610 62.300 -0.079 0.000 0.887 206 V CB 1.901 33.659 31.823 -0.109 0.000 0.991 206 V HN 0.886 nan 8.190 nan 0.000 0.434 207 Q N 3.908 123.677 119.800 -0.051 0.000 2.325 207 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 207 Q C -0.896 175.075 176.000 -0.047 0.000 1.020 207 Q CA -0.392 55.387 55.803 -0.040 0.000 0.785 207 Q CB 2.508 31.221 28.738 -0.042 0.000 1.259 207 Q HN 0.906 nan 8.270 nan 0.000 0.452 208 Q N 3.083 122.870 119.800 -0.021 0.000 2.313 208 Q HA 0.129 4.469 4.340 0.000 0.000 0.266 208 Q C -0.180 175.780 176.000 -0.067 0.000 0.989 208 Q CA 0.198 55.987 55.803 -0.023 0.000 0.890 208 Q CB 0.643 29.418 28.738 0.061 0.000 1.200 208 Q HN 0.767 nan 8.270 nan 0.000 0.396 209 L N 2.956 124.080 121.223 -0.165 0.000 2.500 209 L HA 0.075 4.415 4.340 0.000 0.000 0.219 209 L C 1.730 178.470 176.870 -0.217 0.000 1.057 209 L CA -0.052 54.649 54.840 -0.231 0.000 0.854 209 L CB -0.104 41.700 42.059 -0.426 0.000 1.078 209 L HN 0.749 nan 8.230 nan 0.000 0.480 210 D N 0.925 121.200 120.400 -0.209 0.000 2.117 210 D HA -0.030 4.610 4.640 0.000 0.000 0.198 210 D C -1.776 174.440 176.300 -0.140 0.000 0.982 210 D CA 0.711 54.641 54.000 -0.117 0.000 0.828 210 D CB -0.451 40.340 40.800 -0.015 0.000 0.967 210 D HN 0.172 nan 8.370 nan 0.000 0.464 211 P HA 0.335 nan 4.420 nan 0.000 0.297 211 P C -0.541 176.579 177.300 -0.300 0.000 1.319 211 P CA -0.382 62.503 63.100 -0.358 0.000 0.810 211 P CB 1.730 33.012 31.700 -0.695 0.000 0.947 212 I N 3.737 124.238 120.570 -0.115 0.000 2.493 212 I HA 0.384 4.554 4.170 0.000 0.000 0.298 212 I C -0.588 175.557 176.117 0.047 0.000 0.998 212 I CA -1.191 60.072 61.300 -0.062 0.000 1.137 212 I CB 1.127 39.097 38.000 -0.050 0.000 1.310 212 I HN 0.194 nan 8.210 nan 0.000 0.445 213 Y N 5.490 125.867 120.300 0.130 0.000 2.309 213 Y HA 0.373 4.923 4.550 0.000 0.000 0.327 213 Y C 0.000 175.944 175.900 0.072 0.000 1.172 213 Y CA -0.617 57.559 58.100 0.127 0.000 1.280 213 Y CB 1.253 39.774 38.460 0.102 0.000 1.234 213 Y HN 0.133 nan 8.280 nan 0.000 0.512 214 V N 4.235 124.326 119.914 0.296 0.000 2.378 214 V HA 0.296 4.416 4.120 0.000 0.000 0.288 214 V C -0.646 175.518 176.094 0.116 0.000 1.016 214 V CA -1.104 61.277 62.300 0.135 0.000 0.840 214 V CB 1.382 33.232 31.823 0.045 0.000 0.994 214 V HN 0.599 nan 8.190 nan 0.000 0.431 215 D N 3.646 124.088 120.400 0.070 0.000 2.177 215 D HA 0.600 5.240 4.640 0.000 0.000 0.247 215 D C -0.207 176.116 176.300 0.038 0.000 1.063 215 D CA 0.017 54.038 54.000 0.034 0.000 0.867 215 D CB 2.409 43.218 40.800 0.016 0.000 1.168 215 D HN 0.478 nan 8.370 nan 0.000 0.445 216 V N -0.662 119.270 119.914 0.030 0.000 2.876 216 V HA 0.664 4.784 4.120 0.000 0.000 0.312 216 V C 0.036 176.140 176.094 0.016 0.000 1.085 216 V CA -0.790 61.526 62.300 0.027 0.000 0.945 216 V CB 2.005 33.851 31.823 0.038 0.000 1.017 216 V HN 0.373 nan 8.190 nan 0.000 0.428 217 T N 3.528 118.087 114.554 0.009 0.000 2.771 217 T HA 0.541 4.891 4.350 0.000 0.000 0.281 217 T C -0.554 174.147 174.700 0.003 0.000 0.982 217 T CA -0.288 61.814 62.100 0.003 0.000 0.978 217 T CB 1.192 70.057 68.868 -0.005 0.000 0.930 217 T HN 0.735 nan 8.240 nan 0.000 0.447 218 Q N 1.579 121.382 119.800 0.005 0.000 2.348 218 Q HA 0.577 4.917 4.340 0.000 0.000 0.271 218 Q C 0.173 176.174 176.000 0.001 0.000 1.067 218 Q CA -0.584 55.222 55.803 0.006 0.000 0.839 218 Q CB 2.203 30.949 28.738 0.013 0.000 1.354 218 Q HN 0.826 nan 8.270 nan 0.000 0.447 243 K N 1.070 121.478 120.400 0.013 0.000 2.270 243 K HA 0.618 4.938 4.320 0.000 0.000 0.276 243 K C -0.581 176.024 176.600 0.009 0.000 1.023 243 K CA -0.109 56.169 56.287 -0.016 0.000 0.955 243 K CB 1.080 33.579 32.500 -0.002 0.000 0.975 243 K HN 0.529 nan 8.250 nan 0.000 0.471 244 V N 2.178 122.077 119.914 -0.025 0.000 2.789 244 V HA 0.406 4.526 4.120 0.000 0.000 0.311 244 V C -0.583 175.639 176.094 0.214 0.000 1.073 244 V CA -0.890 61.465 62.300 0.091 0.000 0.921 244 V CB 1.807 33.702 31.823 0.121 0.000 1.009 244 V HN 0.961 nan 8.190 nan 0.000 0.426 245 S N 4.016 119.918 115.700 0.337 0.000 2.634 245 S HA 0.890 5.360 4.470 0.000 0.000 0.296 245 S C -1.121 173.661 174.600 0.303 0.000 1.104 245 S CA -0.875 57.572 58.200 0.413 0.000 0.920 245 S CB 1.992 65.331 63.200 0.233 0.000 1.111 245 S HN 0.527 nan 8.310 nan 0.000 0.493 246 L N 1.217 122.560 121.223 0.200 0.000 2.342 246 L HA 0.617 4.957 4.340 0.000 0.000 0.271 246 L C -1.108 175.786 176.870 0.041 0.000 1.008 246 L CA -1.128 53.690 54.840 -0.037 0.000 0.818 246 L CB 1.707 43.532 42.059 -0.391 0.000 1.296 246 L HN 0.570 nan 8.230 nan 0.000 0.427 247 I N 1.187 121.754 120.570 -0.006 0.000 2.418 247 I HA 0.250 4.420 4.170 0.000 0.000 0.287 247 I C 0.553 176.666 176.117 -0.007 0.000 1.008 247 I CA -0.390 60.924 61.300 0.022 0.000 1.104 247 I CB 1.603 39.617 38.000 0.024 0.000 1.264 247 I HN 0.617 nan 8.210 nan 0.000 0.438 248 T N 1.377 115.945 114.554 0.023 0.000 2.766 248 T HA 0.091 4.441 4.350 0.000 0.000 0.295 248 T C 1.383 176.096 174.700 0.020 0.000 1.024 248 T CA -0.242 61.865 62.100 0.012 0.000 1.018 248 T CB 1.054 69.956 68.868 0.057 0.000 1.002 248 T HN 0.536 nan 8.240 nan 0.000 0.532 249 S N 0.753 116.467 115.700 0.023 0.000 2.400 249 S HA -0.176 4.294 4.470 0.000 0.000 0.232 249 S C 1.584 176.203 174.600 0.032 0.000 1.025 249 S CA 1.832 60.053 58.200 0.035 0.000 0.993 249 S CB -1.024 62.202 63.200 0.043 0.000 0.808 249 S HN 0.905 nan 8.310 nan 0.000 0.478 250 D N -0.739 119.680 120.400 0.031 0.000 2.312 250 D HA 0.169 4.809 4.640 0.000 0.000 0.211 250 D C 1.479 177.796 176.300 0.027 0.000 0.964 250 D CA 1.094 55.111 54.000 0.028 0.000 0.877 250 D CB -0.833 39.984 40.800 0.029 0.000 0.924 250 D HN 0.563 nan 8.370 nan 0.000 0.515 251 G N -0.342 108.476 108.800 0.029 0.000 2.238 251 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 251 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 251 G C 0.098 175.019 174.900 0.035 0.000 0.996 251 G CA -0.069 45.048 45.100 0.028 0.000 0.632 251 G HN 0.310 nan 8.290 nan 0.000 0.503 252 I N 2.101 122.696 120.570 0.040 0.000 2.836 252 I HA 0.310 4.480 4.170 0.000 0.000 0.285 252 I C 0.967 177.126 176.117 0.069 0.000 1.174 252 I CA 0.279 61.607 61.300 0.048 0.000 1.405 252 I CB 0.713 38.739 38.000 0.044 0.000 1.385 252 I HN 0.078 nan 8.210 nan 0.000 0.594 253 K N 4.623 125.067 120.400 0.073 0.000 2.144 253 K HA 0.277 4.597 4.320 0.000 0.000 0.270 253 K C -0.680 176.011 176.600 0.151 0.000 1.005 253 K CA -0.564 55.787 56.287 0.106 0.000 0.932 253 K CB 0.694 33.245 32.500 0.086 0.000 1.021 253 K HN 0.267 nan 8.250 nan 0.000 0.462 254 F N 3.493 123.453 119.950 0.016 0.000 2.438 254 F HA 0.171 4.698 4.527 0.000 0.000 0.356 254 F C -1.536 174.299 175.800 0.058 0.000 1.099 254 F CA -2.113 55.901 58.000 0.024 0.000 1.185 254 F CB 0.973 39.969 39.000 -0.007 0.000 1.115 254 F HN 0.454 nan 8.300 nan 0.000 0.526 255 P HA -0.152 nan 4.420 nan 0.000 0.218 255 P C -0.789 176.427 177.300 -0.141 0.000 1.148 255 P CA 1.299 64.246 63.100 -0.255 0.000 0.822 255 P CB 0.035 31.529 31.700 -0.343 0.000 0.784 256 Q N 0.664 120.381 119.800 -0.140 0.000 2.333 256 Q HA 0.330 4.670 4.340 0.000 0.000 0.267 256 Q C -0.956 175.265 176.000 0.367 0.000 1.012 256 Q CA -0.820 55.038 55.803 0.092 0.000 0.824 256 Q CB 1.558 30.331 28.738 0.058 0.000 1.290 256 Q HN 0.080 nan 8.270 nan 0.000 0.449 257 D N 0.975 121.508 120.400 0.222 0.000 2.332 257 D HA 0.672 5.312 4.640 0.000 0.000 0.252 257 D C 0.075 176.213 176.300 -0.269 0.000 1.050 257 D CA -0.575 53.541 54.000 0.194 0.000 0.970 257 D CB 1.148 42.040 40.800 0.153 0.000 1.141 257 D HN 0.621 nan 8.370 nan 0.000 0.485 258 G N -1.391 106.790 108.800 -1.032 0.000 2.932 258 G HA2 0.658 4.618 3.960 0.000 0.000 0.283 258 G HA3 0.658 4.618 3.960 0.000 0.000 0.283 258 G C -0.858 173.657 174.900 -0.641 0.000 1.336 258 G CA -0.810 43.504 45.100 -1.309 0.000 1.056 258 G HN 0.724 nan 8.290 nan 0.000 0.522 259 T N -2.186 112.108 114.554 -0.434 0.000 2.863 259 T HA 0.647 4.997 4.350 0.000 0.000 0.285 259 T C -0.843 173.775 174.700 -0.137 0.000 1.009 259 T CA -0.624 61.347 62.100 -0.215 0.000 0.989 259 T CB 1.838 70.611 68.868 -0.158 0.000 1.004 259 T HN 0.560 nan 8.240 nan 0.000 0.455 260 L N 1.722 122.883 121.223 -0.103 0.000 2.313 260 L HA 0.583 4.923 4.340 0.000 0.000 0.283 260 L C -0.344 176.387 176.870 -0.233 0.000 1.013 260 L CA -0.447 54.347 54.840 -0.077 0.000 0.816 260 L CB 1.284 43.353 42.059 0.017 0.000 1.236 260 L HN 0.734 nan 8.230 nan 0.000 0.419 261 E N 4.195 124.245 120.200 -0.249 0.000 2.191 261 E HA 0.194 4.544 4.350 0.000 0.000 0.278 261 E C -0.125 176.285 176.600 -0.317 0.000 0.972 261 E CA -0.359 55.762 56.400 -0.465 0.000 0.804 261 E CB 1.310 30.845 29.700 -0.275 0.000 1.110 261 E HN 0.654 nan 8.360 nan 0.000 0.394 262 F N 0.546 120.497 119.950 0.001 0.000 2.661 262 F HA -0.049 4.478 4.527 0.000 0.000 0.298 262 F C 2.028 177.826 175.800 -0.005 0.000 1.137 262 F CA -0.255 57.744 58.000 -0.002 0.000 1.454 262 F CB -0.129 38.871 39.000 -0.001 0.000 1.103 262 F HN 0.268 nan 8.300 nan 0.000 0.577 263 S N 0.398 116.102 115.700 0.006 0.000 2.462 263 S HA -0.204 4.266 4.470 0.000 0.000 0.219 263 S C 0.472 175.073 174.600 0.002 0.000 1.048 263 S CA 1.496 59.698 58.200 0.002 0.000 1.119 263 S CB -0.774 62.397 63.200 -0.048 0.000 1.100 263 S HN 0.462 nan 8.310 nan 0.000 0.411 264 D N 2.455 122.836 120.400 -0.032 0.000 2.417 264 D HA 0.361 5.001 4.640 0.000 0.000 0.250 264 D C 0.045 176.326 176.300 -0.032 0.000 1.166 264 D CA -0.306 53.667 54.000 -0.045 0.000 0.881 264 D CB 0.433 41.181 40.800 -0.086 0.000 1.164 264 D HN 0.275 nan 8.370 nan 0.000 0.467 265 V N -0.950 118.948 119.914 -0.027 0.000 3.103 265 V HA 0.908 5.028 4.120 0.000 0.000 0.311 265 V C -0.435 175.641 176.094 -0.030 0.000 1.322 265 V CA -0.916 61.374 62.300 -0.017 0.000 1.063 265 V CB 1.953 33.781 31.823 0.008 0.000 1.090 265 V HN 0.707 nan 8.190 nan 0.000 0.462 266 T N -0.055 114.486 114.554 -0.021 0.000 3.159 266 T HA 0.552 4.902 4.350 0.000 0.000 0.343 266 T C -1.315 173.378 174.700 -0.012 0.000 1.364 266 T CA -0.408 61.679 62.100 -0.021 0.000 1.102 266 T CB 1.698 70.547 68.868 -0.031 0.000 1.263 266 T HN 0.869 nan 8.240 nan 0.000 0.477 267 V N 2.725 122.633 119.914 -0.009 0.000 2.289 267 V HA 0.273 4.393 4.120 0.000 0.000 0.272 267 V C 0.177 176.267 176.094 -0.006 0.000 1.026 267 V CA -0.821 61.475 62.300 -0.006 0.000 0.807 267 V CB 1.220 33.041 31.823 -0.003 0.000 1.044 267 V HN 0.957 nan 8.190 nan 0.000 0.443 268 D N 3.569 123.965 120.400 -0.006 0.000 2.426 268 D HA -0.019 4.621 4.640 0.000 0.000 0.271 268 D C 1.157 177.455 176.300 -0.005 0.000 1.376 268 D CA 0.359 54.355 54.000 -0.006 0.000 1.149 268 D CB 0.773 41.570 40.800 -0.005 0.000 1.118 268 D HN 0.594 nan 8.370 nan 0.000 0.529 269 Q N 0.695 120.492 119.800 -0.005 0.000 2.167 269 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 269 Q C 1.908 177.906 176.000 -0.004 0.000 0.970 269 Q CA 1.340 57.140 55.803 -0.004 0.000 0.855 269 Q CB 0.148 28.883 28.738 -0.004 0.000 0.911 269 Q HN 0.480 nan 8.270 nan 0.000 0.438 270 T N -0.674 113.878 114.554 -0.004 0.000 2.946 270 T HA -0.191 4.159 4.350 0.000 0.000 0.270 270 T C 1.606 176.304 174.700 -0.003 0.000 1.129 270 T CA 1.652 63.750 62.100 -0.003 0.000 1.103 270 T CB -0.350 68.516 68.868 -0.003 0.000 0.839 270 T HN 0.603 nan 8.240 nan 0.000 0.544 271 T N -3.661 110.891 114.554 -0.003 0.000 3.236 271 T HA 0.468 4.818 4.350 0.000 0.000 0.265 271 T C 1.606 176.304 174.700 -0.004 0.000 0.912 271 T CA 0.602 62.700 62.100 -0.004 0.000 0.946 271 T CB 0.087 68.952 68.868 -0.004 0.000 1.241 271 T HN 0.612 nan 8.240 nan 0.000 0.513 272 G N 1.537 110.335 108.800 -0.004 0.000 2.142 272 G HA2 -0.163 3.797 3.960 0.000 0.000 0.225 272 G HA3 -0.163 3.797 3.960 0.000 0.000 0.225 272 G C -0.074 174.824 174.900 -0.003 0.000 1.015 272 G CA 0.012 45.109 45.100 -0.004 0.000 0.716 272 G HN 0.884 nan 8.290 nan 0.000 0.508 273 S N -0.183 115.514 115.700 -0.004 0.000 2.578 273 S HA 0.737 5.207 4.470 0.000 0.000 0.283 273 S C 0.701 175.299 174.600 -0.002 0.000 1.195 273 S CA -0.585 57.613 58.200 -0.003 0.000 1.050 273 S CB 1.631 64.829 63.200 -0.004 0.000 1.012 273 S HN 0.448 nan 8.310 nan 0.000 0.511 274 I N 1.669 122.239 120.570 -0.001 0.000 2.612 274 I HA 0.406 4.576 4.170 0.000 0.000 0.295 274 I C 0.289 176.407 176.117 0.001 0.000 1.011 274 I CA -0.155 61.146 61.300 0.002 0.000 1.326 274 I CB 1.075 39.079 38.000 0.006 0.000 1.427 274 I HN 0.399 nan 8.210 nan 0.000 0.537 275 T N 5.926 120.480 114.554 -0.001 0.000 3.011 275 T HA 0.530 4.880 4.350 0.000 0.000 0.303 275 T C -0.581 174.114 174.700 -0.007 0.000 0.997 275 T CA -0.488 61.609 62.100 -0.005 0.000 1.007 275 T CB 1.018 69.878 68.868 -0.013 0.000 1.017 275 T HN 0.282 nan 8.240 nan 0.000 0.443 276 L N 2.726 123.950 121.223 0.002 0.000 2.325 276 L HA 0.645 4.985 4.340 0.000 0.000 0.278 276 L C 0.417 177.278 176.870 -0.016 0.000 1.023 276 L CA -0.991 53.850 54.840 0.003 0.000 0.811 276 L CB 1.744 43.825 42.059 0.037 0.000 1.249 276 L HN 0.312 nan 8.230 nan 0.000 0.431 277 R N 1.853 122.321 120.500 -0.052 0.000 2.229 277 R HA 0.683 5.023 4.340 0.000 0.000 0.332 277 R C -0.688 175.614 176.300 0.003 0.000 0.989 277 R CA -0.316 55.726 56.100 -0.097 0.000 0.842 277 R CB 1.473 31.592 30.300 -0.301 0.000 1.119 277 R HN 0.785 nan 8.270 nan 0.000 0.456 278 A N 4.443 127.330 122.820 0.112 0.000 2.269 278 A HA 0.606 4.926 4.320 0.000 0.000 0.319 278 A C -0.790 177.000 177.584 0.344 0.000 1.110 278 A CA -0.733 51.425 52.037 0.202 0.000 0.847 278 A CB 0.939 20.121 19.000 0.303 0.000 1.161 278 A HN 0.791 nan 8.150 nan 0.000 0.497 279 I N 0.326 121.039 120.570 0.237 0.000 2.512 279 I HA 0.610 4.780 4.170 0.000 0.000 0.287 279 I C -1.977 174.141 176.117 0.001 0.000 1.069 279 I CA -0.469 60.972 61.300 0.235 0.000 1.056 279 I CB 1.053 39.182 38.000 0.216 0.000 1.229 279 I HN 0.513 nan 8.210 nan 0.000 0.429 280 F N 7.791 127.751 119.950 0.017 0.000 2.520 280 F HA 0.609 5.136 4.527 0.000 0.000 0.322 280 F C -2.234 173.577 175.800 0.018 0.000 1.103 280 F CA -2.365 55.652 58.000 0.027 0.000 0.926 280 F CB 1.519 40.515 39.000 -0.007 0.000 1.154 280 F HN 0.256 nan 8.300 nan 0.000 0.453 281 P HA 0.047 nan 4.420 nan 0.000 0.268 281 P C -0.471 177.000 177.300 0.283 0.000 1.208 281 P CA 0.166 63.350 63.100 0.141 0.000 0.777 281 P CB 0.499 32.260 31.700 0.103 0.000 0.875 282 N N 2.128 120.942 118.700 0.190 0.000 2.672 282 N HA 0.179 4.919 4.740 0.000 0.000 0.295 282 N C -1.941 173.698 175.510 0.216 0.000 1.924 282 N CA -2.013 51.197 53.050 0.267 0.000 0.851 282 N CB 0.145 38.729 38.487 0.161 0.000 1.281 282 N HN 0.100 nan 8.380 nan 0.000 0.494 283 P HA -0.042 nan 4.420 nan 0.000 0.218 283 P C 0.033 177.394 177.300 0.100 0.000 1.149 283 P CA 1.200 64.361 63.100 0.102 0.000 0.817 283 P CB 0.427 32.144 31.700 0.027 0.000 0.785 284 D N -1.847 118.609 120.400 0.092 0.000 2.328 284 D HA -0.030 4.610 4.640 0.000 0.000 0.226 284 D C 0.116 176.516 176.300 0.166 0.000 1.066 284 D CA 0.140 54.172 54.000 0.053 0.000 0.861 284 D CB -0.595 40.205 40.800 0.000 0.000 0.912 284 D HN 0.193 nan 8.370 nan 0.000 0.521 285 H N -0.446 118.655 119.070 0.051 0.000 2.971 285 H HA -0.176 4.380 4.556 0.000 0.000 0.281 285 H C 0.690 176.056 175.328 0.064 0.000 1.131 285 H CA 0.796 56.873 56.048 0.049 0.000 1.166 285 H CB -2.445 27.330 29.762 0.021 0.000 1.311 285 H HN 0.276 nan 8.280 nan 0.000 0.349 293 V N 2.881 122.878 119.914 0.138 0.000 3.046 293 V HA 0.689 4.809 4.120 0.000 0.000 0.316 293 V C -0.780 175.308 176.094 -0.010 0.000 1.104 293 V CA -1.029 61.271 62.300 -0.001 0.000 1.006 293 V CB 2.926 34.685 31.823 -0.106 0.000 1.058 293 V HN 0.650 nan 8.190 nan 0.000 0.440 294 R N 1.929 122.406 120.500 -0.038 0.000 2.422 294 R HA 0.734 5.074 4.340 0.000 0.000 0.307 294 R C -0.682 175.603 176.300 -0.024 0.000 1.004 294 R CA -0.271 55.816 56.100 -0.021 0.000 0.882 294 R CB 1.210 31.506 30.300 -0.007 0.000 1.164 294 R HN 0.872 nan 8.270 nan 0.000 0.489 295 A N 4.398 127.215 122.820 -0.005 0.000 2.303 295 A HA 0.648 4.968 4.320 0.000 0.000 0.317 295 A C -0.457 177.165 177.584 0.064 0.000 1.149 295 A CA -0.681 51.377 52.037 0.035 0.000 0.822 295 A CB 0.810 19.849 19.000 0.066 0.000 1.131 295 A HN 0.829 nan 8.150 nan 0.000 0.493 296 R N 0.015 120.576 120.500 0.101 0.000 2.892 296 R HA 0.847 5.187 4.340 0.000 0.000 0.265 296 R C -1.525 174.834 176.300 0.100 0.000 1.025 296 R CA -0.681 55.473 56.100 0.089 0.000 0.982 296 R CB 1.601 31.951 30.300 0.083 0.000 1.185 296 R HN 0.559 nan 8.270 nan 0.000 0.484 297 L N 0.000 121.268 121.223 0.076 0.000 2.949 297 L HA 0.000 4.340 4.340 0.000 0.000 0.249 297 L CA 0.000 54.882 54.840 0.071 0.000 0.813 297 L CB 0.000 42.101 42.059 0.070 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502