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 1ye9_1_B DATA FIRST_RESID 75 DATA SEQUENCE SENYALTTNQ GVRIADDQNS LRAGSRGPTL LEDFILREKI THFDHERIPE DATA SEQUENCE RIVHARGSAA HGYFQPYKSL SDITKADFLS DPNKITPVFV RFSTVQGGAG DATA SEQUENCE SADTVRDIRG FATKFYTEEG IFDLVGNNTP IFFIQDAHKF PDFVHAVKPE DATA SEQUENCE PHWAIPQGQS AHDTFWDYVS LQPETLHNVM WAMSDRGIPR SYRTMEGFGI DATA SEQUENCE HTFRLINAEG KATFVRFHWK PLA 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.573 174.600 -0.045 0.000 1.055 75 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 75 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 76 E N 2.939 123.099 120.200 -0.066 0.000 3.191 76 E HA 0.352 4.703 4.350 0.002 0.000 0.192 76 E C -0.748 175.629 176.600 -0.371 0.000 0.972 76 E CA -0.222 56.062 56.400 -0.194 0.000 1.266 76 E CB -1.130 28.462 29.700 -0.180 0.000 1.076 76 E HN 0.525 nan 8.360 nan 0.000 0.462 77 N N 1.772 120.351 118.700 -0.202 0.000 2.834 77 N HA -0.259 4.482 4.740 0.002 0.000 0.306 77 N C -1.039 174.300 175.510 -0.285 0.000 1.120 77 N CA 0.557 53.498 53.050 -0.182 0.000 0.783 77 N CB -0.477 37.935 38.487 -0.125 0.000 0.997 77 N HN 0.254 nan 8.380 nan 0.000 0.590 78 Y N 0.115 120.412 120.300 -0.005 0.000 2.528 78 Y HA 0.582 5.133 4.550 0.002 0.000 0.335 78 Y C 0.605 176.503 175.900 -0.005 0.000 1.093 78 Y CA -1.051 57.046 58.100 -0.005 0.000 1.134 78 Y CB 1.092 39.549 38.460 -0.005 0.000 1.253 78 Y HN 0.399 nan 8.280 nan 0.000 0.478 79 A N 1.927 124.859 122.820 0.187 0.000 2.440 79 A HA 0.389 4.710 4.320 0.002 0.000 0.251 79 A C -0.719 176.911 177.584 0.076 0.000 1.089 79 A CA -0.465 51.631 52.037 0.098 0.000 0.779 79 A CB -0.048 18.995 19.000 0.072 0.000 1.022 79 A HN 0.678 nan 8.150 nan 0.000 0.492 80 L N 3.678 124.929 121.223 0.046 0.000 2.418 80 L HA 0.447 4.788 4.340 0.002 0.000 0.274 80 L C 0.672 177.550 176.870 0.012 0.000 1.135 80 L CA 1.056 55.909 54.840 0.022 0.000 0.870 80 L CB -0.017 42.050 42.059 0.012 0.000 1.154 80 L HN 0.851 nan 8.230 nan 0.000 0.462 81 T N 0.696 115.251 114.554 0.002 0.000 2.926 81 T HA 0.682 5.033 4.350 0.002 0.000 0.289 81 T C 0.305 175.007 174.700 0.002 0.000 1.054 81 T CA -0.182 61.921 62.100 0.005 0.000 1.015 81 T CB 1.065 69.934 68.868 0.002 0.000 1.167 81 T HN 0.795 nan 8.240 nan 0.000 0.526 82 T N 0.201 114.773 114.554 0.029 0.000 2.701 82 T HA 0.186 4.537 4.350 0.002 0.000 0.303 82 T C 1.049 175.759 174.700 0.016 0.000 1.030 82 T CA -0.634 61.492 62.100 0.043 0.000 1.010 82 T CB -0.031 68.910 68.868 0.121 0.000 1.007 82 T HN 0.583 nan 8.240 nan 0.000 0.532 83 N N 0.535 119.241 118.700 0.009 0.000 2.573 83 N HA -0.064 4.677 4.740 0.002 0.000 0.187 83 N C 1.266 176.776 175.510 0.000 0.000 1.107 83 N CA 0.376 53.417 53.050 -0.015 0.000 0.918 83 N CB -0.073 38.400 38.487 -0.022 0.000 0.966 83 N HN 0.552 nan 8.380 nan 0.000 0.448 84 Q N -0.029 119.786 119.800 0.024 0.000 2.320 84 Q HA 0.149 4.490 4.340 0.002 0.000 0.201 84 Q C 0.446 176.452 176.000 0.011 0.000 0.910 84 Q CA -0.156 55.656 55.803 0.015 0.000 0.946 84 Q CB 0.086 28.837 28.738 0.020 0.000 1.062 84 Q HN 0.347 nan 8.270 nan 0.000 0.503 85 G N 0.899 109.703 108.800 0.007 0.000 2.351 85 G HA2 -0.228 3.733 3.960 0.002 0.000 0.297 85 G HA3 -0.228 3.733 3.960 0.002 0.000 0.297 85 G C -0.274 174.641 174.900 0.024 0.000 1.054 85 G CA 0.133 45.234 45.100 0.003 0.000 1.123 85 G HN 0.200 nan 8.290 nan 0.000 0.512 86 V N 1.287 121.230 119.914 0.049 0.000 2.357 86 V HA 0.387 4.508 4.120 0.002 0.000 0.284 86 V C 1.135 177.264 176.094 0.058 0.000 1.018 86 V CA -0.966 61.376 62.300 0.071 0.000 0.841 86 V CB 1.312 33.216 31.823 0.135 0.000 0.991 86 V HN 0.590 nan 8.190 nan 0.000 0.437 87 R N 4.216 124.743 120.500 0.045 0.000 2.537 87 R HA 0.193 4.534 4.340 0.002 0.000 0.281 87 R C -0.451 175.865 176.300 0.027 0.000 0.988 87 R CA 0.356 56.477 56.100 0.033 0.000 1.077 87 R CB 0.269 30.588 30.300 0.032 0.000 0.932 87 R HN 0.557 nan 8.270 nan 0.000 0.409 88 I N 2.454 123.030 120.570 0.011 0.000 2.353 88 I HA 0.118 4.288 4.170 0.002 0.000 0.293 88 I C 1.018 177.128 176.117 -0.011 0.000 0.992 88 I CA 0.090 61.384 61.300 -0.010 0.000 1.268 88 I CB 1.876 39.861 38.000 -0.025 0.000 1.387 88 I HN 0.788 nan 8.210 nan 0.000 0.478 89 A N 4.362 127.171 122.820 -0.019 0.000 1.843 89 A HA -0.032 4.289 4.320 0.002 0.000 0.213 89 A C 0.724 178.295 177.584 -0.022 0.000 1.202 89 A CA 1.122 53.150 52.037 -0.015 0.000 0.607 89 A CB -0.027 18.965 19.000 -0.014 0.000 0.847 89 A HN 0.667 nan 8.150 nan 0.000 0.445 90 D N -0.534 119.845 120.400 -0.035 0.000 2.471 90 D HA 0.377 5.018 4.640 0.002 0.000 0.245 90 D C -1.660 174.612 176.300 -0.046 0.000 1.116 90 D CA -0.421 53.558 54.000 -0.036 0.000 0.853 90 D CB 1.329 42.107 40.800 -0.036 0.000 1.123 90 D HN 0.082 nan 8.370 nan 0.000 0.540 91 D N 2.864 123.240 120.400 -0.039 0.000 2.894 91 D HA 0.124 4.765 4.640 0.002 0.000 0.273 91 D C 0.026 176.301 176.300 -0.042 0.000 1.328 91 D CA 0.007 53.980 54.000 -0.044 0.000 0.845 91 D CB 0.347 41.126 40.800 -0.036 0.000 1.072 91 D HN 0.279 nan 8.370 nan 0.000 0.484 92 Q N -0.673 119.103 119.800 -0.041 0.000 2.126 92 Q HA 0.247 4.588 4.340 0.002 0.000 0.233 92 Q C -0.208 175.767 176.000 -0.041 0.000 0.788 92 Q CA -0.076 55.704 55.803 -0.039 0.000 0.968 92 Q CB 0.860 29.579 28.738 -0.031 0.000 1.163 92 Q HN 0.180 nan 8.270 nan 0.000 0.471 93 N N 0.622 119.295 118.700 -0.045 0.000 2.455 93 N HA 0.423 5.164 4.740 0.002 0.000 0.278 93 N C -0.781 174.699 175.510 -0.052 0.000 1.291 93 N CA -0.358 52.666 53.050 -0.043 0.000 0.780 93 N CB 1.822 40.288 38.487 -0.036 0.000 1.520 93 N HN -0.149 nan 8.380 nan 0.000 0.486 94 S N 0.373 116.046 115.700 -0.045 0.000 2.672 94 S HA 0.391 4.862 4.470 0.002 0.000 0.276 94 S C 0.034 174.607 174.600 -0.045 0.000 1.207 94 S CA -0.729 57.442 58.200 -0.048 0.000 1.002 94 S CB 1.063 64.242 63.200 -0.036 0.000 0.998 94 S HN 0.455 nan 8.310 nan 0.000 0.542 95 L N 2.821 124.015 121.223 -0.049 0.000 2.313 95 L HA 0.413 4.754 4.340 0.002 0.000 0.282 95 L C 0.079 176.936 176.870 -0.022 0.000 1.092 95 L CA 0.271 55.088 54.840 -0.038 0.000 0.831 95 L CB -0.162 41.870 42.059 -0.044 0.000 1.159 95 L HN 0.755 nan 8.230 nan 0.000 0.442 96 R N 4.179 124.670 120.500 -0.016 0.000 2.905 96 R HA 0.868 5.209 4.340 0.002 0.000 0.260 96 R C -1.035 175.262 176.300 -0.005 0.000 1.086 96 R CA -0.881 55.214 56.100 -0.009 0.000 0.978 96 R CB 1.009 31.303 30.300 -0.010 0.000 1.215 96 R HN 0.558 nan 8.270 nan 0.000 0.480 97 A N 0.960 123.779 122.820 -0.002 0.000 2.798 97 A HA 0.577 4.898 4.320 0.002 0.000 0.316 97 A C 0.461 178.045 177.584 -0.001 0.000 1.506 97 A CA 0.194 52.231 52.037 0.000 0.000 1.162 97 A CB -0.874 18.128 19.000 0.003 0.000 1.138 97 A HN 1.135 nan 8.150 nan 0.000 0.532 98 G N 1.103 109.902 108.800 -0.002 0.000 2.721 98 G HA2 0.007 3.968 3.960 0.002 0.000 0.686 98 G HA3 0.007 3.968 3.960 0.002 0.000 0.686 98 G C 0.636 175.533 174.900 -0.005 0.000 1.236 98 G CA -0.075 45.023 45.100 -0.003 0.000 0.786 98 G HN 1.617 nan 8.290 nan 0.000 0.616 99 S N 0.607 116.303 115.700 -0.006 0.000 2.442 99 S HA -0.068 4.402 4.470 0.002 0.000 0.236 99 S C 1.710 176.305 174.600 -0.008 0.000 1.007 99 S CA 1.465 59.660 58.200 -0.008 0.000 0.965 99 S CB 0.099 63.293 63.200 -0.008 0.000 0.773 99 S HN 0.713 nan 8.310 nan 0.000 0.504 100 R N 1.187 121.683 120.500 -0.006 0.000 2.466 100 R HA 0.293 4.634 4.340 0.002 0.000 0.279 100 R C 0.876 177.173 176.300 -0.004 0.000 0.976 100 R CA 0.041 56.138 56.100 -0.006 0.000 1.081 100 R CB 0.379 30.677 30.300 -0.004 0.000 1.215 100 R HN 0.486 nan 8.270 nan 0.000 0.546 101 G N 1.122 109.919 108.800 -0.004 0.000 2.753 101 G HA2 0.392 4.353 3.960 0.002 0.000 0.285 101 G HA3 0.392 4.353 3.960 0.002 0.000 0.285 101 G C -2.546 172.352 174.900 -0.003 0.000 1.344 101 G CA -1.029 44.069 45.100 -0.003 0.000 1.050 101 G HN -0.079 nan 8.290 nan 0.000 0.532 102 P HA 0.217 nan 4.420 nan 0.000 0.275 102 P C -0.182 177.118 177.300 -0.000 0.000 1.228 102 P CA -0.015 63.085 63.100 0.000 0.000 0.786 102 P CB 0.781 32.483 31.700 0.003 0.000 0.927 103 T N 3.176 117.729 114.554 -0.001 0.000 2.901 103 T HA 0.224 4.575 4.350 0.002 0.000 0.301 103 T C 0.521 175.223 174.700 0.004 0.000 1.012 103 T CA -0.147 61.952 62.100 -0.002 0.000 1.135 103 T CB -0.035 68.831 68.868 -0.004 0.000 0.936 103 T HN 0.182 nan 8.240 nan 0.000 0.539 104 L N 4.013 125.238 121.223 0.004 0.000 2.326 104 L HA 0.263 4.604 4.340 0.002 0.000 0.278 104 L C 1.568 178.450 176.870 0.021 0.000 1.092 104 L CA -0.726 54.122 54.840 0.013 0.000 0.810 104 L CB 0.702 42.770 42.059 0.015 0.000 1.153 104 L HN 0.541 nan 8.230 nan 0.000 0.439 105 L N 2.941 124.181 121.223 0.028 0.000 2.127 105 L HA -0.225 4.116 4.340 0.002 0.000 0.211 105 L C 2.235 179.141 176.870 0.060 0.000 1.089 105 L CA 1.867 56.730 54.840 0.039 0.000 0.757 105 L CB -0.464 41.618 42.059 0.037 0.000 0.899 105 L HN 0.759 nan 8.230 nan 0.000 0.434 106 E N -1.496 118.744 120.200 0.066 0.000 2.515 106 E HA -0.151 4.200 4.350 0.002 0.000 0.201 106 E C 0.472 177.152 176.600 0.134 0.000 1.071 106 E CA 0.454 56.920 56.400 0.111 0.000 0.880 106 E CB -0.596 29.167 29.700 0.104 0.000 0.828 106 E HN 0.376 nan 8.360 nan 0.000 0.540 107 D N 1.218 121.647 120.400 0.049 0.000 2.498 107 D HA -0.064 4.577 4.640 0.002 0.000 0.229 107 D C 0.305 176.572 176.300 -0.055 0.000 1.188 107 D CA -0.554 53.415 54.000 -0.052 0.000 1.028 107 D CB -0.236 40.520 40.800 -0.073 0.000 1.087 107 D HN 0.314 nan 8.370 nan 0.000 0.510 108 F N 1.287 121.245 119.950 0.013 0.000 2.451 108 F HA 0.050 4.578 4.527 0.002 0.000 0.299 108 F C 1.485 177.296 175.800 0.019 0.000 1.101 108 F CA 0.257 58.267 58.000 0.017 0.000 1.436 108 F CB -0.502 38.506 39.000 0.014 0.000 1.074 108 F HN 0.178 nan 8.300 nan 0.000 0.553 109 I N -0.131 120.078 120.570 -0.603 0.000 2.584 109 I HA -0.111 4.060 4.170 0.002 0.000 0.255 109 I C 2.303 178.328 176.117 -0.153 0.000 1.145 109 I CA 0.431 61.502 61.300 -0.382 0.000 1.462 109 I CB -0.246 37.464 38.000 -0.484 0.000 1.102 109 I HN 0.280 nan 8.210 nan 0.000 0.433 110 L N 1.353 122.494 121.223 -0.137 0.000 1.973 110 L HA -0.159 4.182 4.340 0.002 0.000 0.208 110 L C 2.616 179.489 176.870 0.004 0.000 1.073 110 L CA 1.867 56.673 54.840 -0.057 0.000 0.746 110 L CB -0.570 41.459 42.059 -0.050 0.000 0.891 110 L HN 0.019 nan 8.230 nan 0.000 0.433 111 R N -0.386 120.133 120.500 0.031 0.000 2.117 111 R HA -0.211 4.129 4.340 0.002 0.000 0.243 111 R C 2.317 178.680 176.300 0.104 0.000 1.143 111 R CA 1.692 57.837 56.100 0.076 0.000 0.968 111 R CB -0.532 29.821 30.300 0.090 0.000 0.863 111 R HN 0.588 nan 8.270 nan 0.000 0.444 112 E N 1.108 121.372 120.200 0.107 0.000 2.051 112 E HA -0.248 4.103 4.350 0.002 0.000 0.192 112 E C 1.891 178.568 176.600 0.128 0.000 0.991 112 E CA 1.311 57.786 56.400 0.126 0.000 0.799 112 E CB 0.081 29.860 29.700 0.133 0.000 0.748 112 E HN 0.182 nan 8.360 nan 0.000 0.449 113 K N 0.095 120.545 120.400 0.084 0.000 2.032 113 K HA -0.172 4.149 4.320 0.002 0.000 0.209 113 K C 2.159 178.853 176.600 0.157 0.000 1.048 113 K CA 1.480 57.821 56.287 0.090 0.000 0.927 113 K CB -0.031 32.483 32.500 0.023 0.000 0.712 113 K HN 0.118 nan 8.250 nan 0.000 0.441 114 I N 1.030 121.680 120.570 0.133 0.000 2.133 114 I HA -0.222 3.949 4.170 0.002 0.000 0.238 114 I C 2.209 178.473 176.117 0.245 0.000 1.074 114 I CA 1.447 62.858 61.300 0.185 0.000 1.342 114 I CB -1.690 36.382 38.000 0.120 0.000 1.053 114 I HN 0.246 nan 8.210 nan 0.000 0.404 115 T N 0.343 115.021 114.554 0.206 0.000 2.564 115 T HA -0.324 4.027 4.350 0.002 0.000 0.264 115 T C 1.939 176.814 174.700 0.292 0.000 1.100 115 T CA 2.166 64.414 62.100 0.248 0.000 1.171 115 T CB -0.782 68.212 68.868 0.209 0.000 0.863 115 T HN 0.369 nan 8.240 nan 0.000 0.430 116 H N -0.260 118.921 119.070 0.186 0.000 2.321 116 H HA -0.152 4.405 4.556 0.002 0.000 0.295 116 H C 2.251 177.686 175.328 0.178 0.000 1.102 116 H CA 2.315 58.462 56.048 0.165 0.000 1.266 116 H CB -0.498 29.339 29.762 0.124 0.000 1.363 116 H HN 0.420 nan 8.280 nan 0.000 0.492 117 F N 2.115 122.160 119.950 0.157 0.000 2.126 117 F HA -0.197 4.331 4.527 0.002 0.000 0.299 117 F C 2.018 177.814 175.800 -0.007 0.000 1.096 117 F CA 1.736 59.783 58.000 0.079 0.000 1.255 117 F CB -0.453 38.583 39.000 0.060 0.000 0.997 117 F HN 0.064 nan 8.300 nan 0.000 0.479 118 D N -0.899 119.449 120.400 -0.087 0.000 2.228 118 D HA -0.186 4.455 4.640 0.002 0.000 0.203 118 D C 1.292 177.289 176.300 -0.505 0.000 0.988 118 D CA 1.497 55.299 54.000 -0.329 0.000 0.864 118 D CB -0.429 40.231 40.800 -0.232 0.000 0.928 118 D HN 0.529 nan 8.370 nan 0.000 0.469 119 H N -0.666 118.275 119.070 -0.215 0.000 2.475 119 H HA 0.218 4.775 4.556 0.002 0.000 0.276 119 H C 0.976 176.151 175.328 -0.255 0.000 1.126 119 H CA -0.121 55.800 56.048 -0.211 0.000 1.023 119 H CB 0.650 30.308 29.762 -0.173 0.000 1.669 119 H HN 0.207 nan 8.280 nan 0.000 0.573 120 E N 0.923 120.997 120.200 -0.210 0.000 2.077 120 E HA -0.056 4.295 4.350 0.002 0.000 0.193 120 E C 0.590 177.126 176.600 -0.107 0.000 0.989 120 E CA 0.678 56.980 56.400 -0.164 0.000 0.800 120 E CB 0.447 30.053 29.700 -0.157 0.000 0.746 120 E HN 0.201 nan 8.360 nan 0.000 0.452 121 R N 1.220 121.647 120.500 -0.121 0.000 2.490 121 R HA 0.268 4.609 4.340 0.002 0.000 0.280 121 R C 0.493 176.763 176.300 -0.050 0.000 1.077 121 R CA -0.053 56.000 56.100 -0.078 0.000 1.065 121 R CB 0.649 30.893 30.300 -0.094 0.000 1.003 121 R HN 0.259 nan 8.270 nan 0.000 0.470 122 I N -0.851 119.702 120.570 -0.029 0.000 3.067 122 I HA 0.578 4.749 4.170 0.002 0.000 0.312 122 I C -2.182 173.929 176.117 -0.010 0.000 1.073 122 I CA -2.884 58.407 61.300 -0.015 0.000 1.016 122 I CB 1.646 39.642 38.000 -0.007 0.000 1.227 122 I HN 0.269 nan 8.210 nan 0.000 0.456 123 P HA 0.110 nan 4.420 nan 0.000 0.265 123 P C -0.870 176.435 177.300 0.008 0.000 1.193 123 P CA -0.025 63.075 63.100 0.001 0.000 0.765 123 P CB 0.441 32.145 31.700 0.007 0.000 0.823 124 E N 2.496 122.701 120.200 0.009 0.000 2.369 124 E HA 0.257 4.608 4.350 0.002 0.000 0.255 124 E C -0.454 176.164 176.600 0.030 0.000 1.172 124 E CA -0.927 55.484 56.400 0.017 0.000 0.932 124 E CB 0.632 30.339 29.700 0.013 0.000 1.040 124 E HN 0.242 nan 8.360 nan 0.000 0.454 125 R N 0.513 121.039 120.500 0.043 0.000 2.734 125 R HA 0.024 4.365 4.340 0.002 0.000 0.266 125 R C 1.357 177.699 176.300 0.069 0.000 1.044 125 R CA -0.280 55.858 56.100 0.063 0.000 1.128 125 R CB 0.252 30.605 30.300 0.087 0.000 1.010 125 R HN 0.566 nan 8.270 nan 0.000 0.461 126 I N 1.153 121.774 120.570 0.085 0.000 2.208 126 I HA -0.136 4.035 4.170 0.002 0.000 0.245 126 I C 1.179 177.347 176.117 0.084 0.000 1.097 126 I CA 1.554 62.904 61.300 0.084 0.000 1.363 126 I CB -1.022 37.041 38.000 0.105 0.000 1.051 126 I HN 0.406 nan 8.210 nan 0.000 0.413 127 V N -3.689 116.309 119.914 0.140 0.000 3.130 127 V HA 0.493 4.614 4.120 0.002 0.000 0.310 127 V C 0.265 176.485 176.094 0.209 0.000 1.158 127 V CA -0.908 61.469 62.300 0.128 0.000 1.029 127 V CB 1.755 33.701 31.823 0.206 0.000 1.057 127 V HN 0.392 nan 8.190 nan 0.000 0.436 128 H N 0.148 119.274 119.070 0.092 0.000 2.713 128 H HA -0.225 4.332 4.556 0.002 0.000 0.311 128 H C 1.506 176.859 175.328 0.041 0.000 1.175 128 H CA 0.807 56.896 56.048 0.068 0.000 1.143 128 H CB -1.159 28.639 29.762 0.060 0.000 1.434 128 H HN 1.200 nan 8.280 nan 0.000 0.418 129 A N 0.772 123.646 122.820 0.091 0.000 1.902 129 A HA -0.123 4.198 4.320 0.002 0.000 0.217 129 A C 1.755 179.374 177.584 0.058 0.000 1.181 129 A CA 1.409 53.484 52.037 0.063 0.000 0.623 129 A CB -0.029 18.990 19.000 0.030 0.000 0.818 129 A HN 0.288 nan 8.150 nan 0.000 0.443 130 R N 0.332 120.867 120.500 0.058 0.000 2.205 130 R HA 0.500 4.841 4.340 0.002 0.000 0.342 130 R C -0.130 176.216 176.300 0.076 0.000 1.058 130 R CA 0.644 56.779 56.100 0.058 0.000 0.904 130 R CB 0.171 30.502 30.300 0.051 0.000 1.089 130 R HN 0.311 nan 8.270 nan 0.000 0.471 131 G N 0.938 109.774 108.800 0.059 0.000 2.660 131 G HA2 0.566 4.527 3.960 0.002 0.000 0.294 131 G HA3 0.566 4.527 3.960 0.002 0.000 0.294 131 G C -1.437 173.487 174.900 0.040 0.000 1.369 131 G CA -0.580 44.541 45.100 0.035 0.000 0.912 131 G HN 0.507 nan 8.290 nan 0.000 0.479 132 S N -1.108 114.607 115.700 0.024 0.000 2.526 132 S HA 0.876 5.347 4.470 0.002 0.000 0.293 132 S C -0.183 174.367 174.600 -0.083 0.000 1.092 132 S CA -0.287 57.941 58.200 0.047 0.000 0.980 132 S CB 1.809 65.133 63.200 0.207 0.000 1.048 132 S HN 1.377 nan 8.310 nan 0.000 0.483 133 A N 1.335 124.076 122.820 -0.132 0.000 2.469 133 A HA 1.023 5.344 4.320 0.002 0.000 0.299 133 A C -1.006 176.395 177.584 -0.305 0.000 1.098 133 A CA -0.735 51.048 52.037 -0.423 0.000 0.737 133 A CB 1.615 20.268 19.000 -0.579 0.000 1.312 133 A HN 1.361 nan 8.150 nan 0.000 0.414 134 A N 0.620 123.134 122.820 -0.509 0.000 2.604 134 A HA 0.681 5.002 4.320 0.002 0.000 0.295 134 A C -1.104 176.383 177.584 -0.162 0.000 1.067 134 A CA -0.696 51.238 52.037 -0.172 0.000 0.683 134 A CB 0.660 19.633 19.000 -0.046 0.000 1.281 134 A HN 0.885 nan 8.150 nan 0.000 0.407 135 H N -0.035 119.176 119.070 0.235 0.000 2.551 135 H HA 0.640 5.197 4.556 0.001 0.000 0.358 135 H C 0.700 176.078 175.328 0.084 0.000 1.151 135 H CA 1.088 57.268 56.048 0.220 0.000 1.374 135 H CB 1.677 31.529 29.762 0.151 0.000 1.473 135 H HN 1.146 nan 8.280 nan 0.000 0.574 136 G N 0.649 109.571 108.800 0.204 0.000 2.570 136 G HA2 0.388 4.349 3.960 0.002 0.000 0.310 136 G HA3 0.388 4.349 3.960 0.002 0.000 0.310 136 G C -2.005 173.008 174.900 0.188 0.000 1.266 136 G CA -0.605 44.562 45.100 0.112 0.000 0.825 136 G HN 0.626 nan 8.290 nan 0.000 0.483 137 Y N -1.966 118.386 120.300 0.087 0.000 2.705 137 Y HA 0.861 5.412 4.550 0.001 0.000 0.332 137 Y C -1.509 174.534 175.900 0.239 0.000 1.221 137 Y CA -2.116 56.068 58.100 0.140 0.000 1.059 137 Y CB 1.744 40.272 38.460 0.113 0.000 1.298 137 Y HN 1.033 nan 8.280 nan 0.000 0.459 138 F N 1.671 121.790 119.950 0.282 0.000 2.645 138 F HA 0.653 5.181 4.527 0.002 0.000 0.310 138 F C -1.858 174.155 175.800 0.355 0.000 1.102 138 F CA -0.513 57.639 58.000 0.253 0.000 0.952 138 F CB 2.217 41.421 39.000 0.340 0.000 1.326 138 F HN 0.888 nan 8.300 nan 0.000 0.456 139 Q N 4.528 123.848 119.800 -0.799 0.000 2.426 139 Q HA 0.575 4.916 4.340 0.002 0.000 0.278 139 Q C -3.342 172.092 176.000 -0.943 0.000 1.007 139 Q CA -1.974 53.498 55.803 -0.552 0.000 0.850 139 Q CB 2.899 31.600 28.738 -0.061 0.000 1.427 139 Q HN 0.390 nan 8.270 nan 0.000 0.391 140 P HA 0.191 nan 4.420 nan 0.000 0.278 140 P C -0.373 176.846 177.300 -0.135 0.000 1.258 140 P CA -0.322 62.576 63.100 -0.337 0.000 0.811 140 P CB 0.735 32.379 31.700 -0.093 0.000 1.063 141 Y N 0.126 120.391 120.300 -0.059 0.000 2.286 141 Y HA -0.028 4.524 4.550 0.002 0.000 0.293 141 Y C 1.196 177.083 175.900 -0.022 0.000 1.124 141 Y CA 0.428 58.509 58.100 -0.032 0.000 1.178 141 Y CB 0.324 38.778 38.460 -0.010 0.000 1.010 141 Y HN 0.324 nan 8.280 nan 0.000 0.536 142 K N -0.887 119.592 120.400 0.131 0.000 2.568 142 K HA 0.314 4.635 4.320 0.002 0.000 0.273 142 K C -0.823 175.789 176.600 0.021 0.000 0.951 142 K CA -0.909 55.417 56.287 0.065 0.000 0.854 142 K CB 1.544 34.081 32.500 0.061 0.000 1.424 142 K HN -0.221 nan 8.250 nan 0.000 0.427 143 S N 1.562 117.265 115.700 0.006 0.000 2.626 143 S HA -0.001 4.469 4.470 0.002 0.000 0.303 143 S C 0.608 175.192 174.600 -0.026 0.000 1.256 143 S CA -0.388 57.802 58.200 -0.017 0.000 1.069 143 S CB -0.206 62.987 63.200 -0.012 0.000 0.807 143 S HN 0.591 nan 8.310 nan 0.000 0.500 144 L N 5.115 126.304 121.223 -0.056 0.000 2.685 144 L HA 0.091 4.432 4.340 0.002 0.000 0.233 144 L C 2.357 179.188 176.870 -0.065 0.000 1.173 144 L CA 0.408 55.211 54.840 -0.062 0.000 0.961 144 L CB -0.695 41.307 42.059 -0.095 0.000 1.217 144 L HN 0.911 nan 8.230 nan 0.000 0.478 145 S N -0.329 115.339 115.700 -0.054 0.000 2.423 145 S HA -0.252 4.219 4.470 0.002 0.000 0.238 145 S C 1.354 175.928 174.600 -0.043 0.000 1.028 145 S CA 1.759 59.929 58.200 -0.050 0.000 1.000 145 S CB -0.119 63.060 63.200 -0.035 0.000 0.797 145 S HN 0.410 nan 8.310 nan 0.000 0.487 146 D N 1.639 122.017 120.400 -0.036 0.000 2.144 146 D HA -0.034 4.607 4.640 0.002 0.000 0.199 146 D C 1.835 178.111 176.300 -0.039 0.000 0.984 146 D CA 1.737 55.718 54.000 -0.032 0.000 0.834 146 D CB -0.260 40.525 40.800 -0.024 0.000 0.955 146 D HN 0.831 nan 8.370 nan 0.000 0.465 147 I N -3.967 116.576 120.570 -0.045 0.000 3.526 147 I HA 0.182 4.352 4.170 0.002 0.000 0.294 147 I C 0.705 176.786 176.117 -0.060 0.000 1.229 147 I CA 0.075 61.345 61.300 -0.050 0.000 1.408 147 I CB 0.650 38.624 38.000 -0.044 0.000 1.127 147 I HN -0.219 nan 8.210 nan 0.000 0.439 148 T N 1.522 116.034 114.554 -0.070 0.000 2.952 148 T HA 0.302 4.653 4.350 0.002 0.000 0.305 148 T C 0.010 174.660 174.700 -0.083 0.000 1.064 148 T CA -0.799 61.252 62.100 -0.080 0.000 1.008 148 T CB 1.766 70.571 68.868 -0.105 0.000 1.078 148 T HN 0.413 nan 8.240 nan 0.000 0.459 149 K N 2.886 123.244 120.400 -0.069 0.000 2.504 149 K HA 0.542 4.863 4.320 0.002 0.000 0.199 149 K C 0.573 177.136 176.600 -0.061 0.000 1.028 149 K CA -0.311 55.941 56.287 -0.057 0.000 1.164 149 K CB 0.079 32.555 32.500 -0.039 0.000 0.877 149 K HN 0.474 nan 8.250 nan 0.000 0.508 150 A N 1.628 124.390 122.820 -0.098 0.000 2.444 150 A HA 0.025 4.346 4.320 0.002 0.000 0.273 150 A C 0.327 177.866 177.584 -0.076 0.000 1.136 150 A CA -0.285 51.700 52.037 -0.087 0.000 0.799 150 A CB 0.231 19.138 19.000 -0.156 0.000 1.081 150 A HN 0.446 nan 8.150 nan 0.000 0.509 151 D N 2.339 122.760 120.400 0.035 0.000 2.103 151 D HA -0.279 4.362 4.640 0.002 0.000 0.190 151 D C 1.522 177.869 176.300 0.078 0.000 0.997 151 D CA 2.655 56.691 54.000 0.060 0.000 0.833 151 D CB -0.313 40.546 40.800 0.098 0.000 0.961 151 D HN 0.770 nan 8.370 nan 0.000 0.447 152 F N -0.189 119.768 119.950 0.012 0.000 2.323 152 F HA -0.085 4.443 4.527 0.002 0.000 0.301 152 F C 1.277 177.169 175.800 0.154 0.000 1.060 152 F CA 0.750 58.809 58.000 0.097 0.000 1.398 152 F CB -0.410 38.640 39.000 0.084 0.000 1.075 152 F HN 0.012 nan 8.300 nan 0.000 0.540 153 L N 0.839 121.688 121.223 -0.624 0.000 2.667 153 L HA 0.163 4.504 4.340 0.002 0.000 0.232 153 L C 1.886 178.639 176.870 -0.194 0.000 1.138 153 L CA 0.467 55.022 54.840 -0.475 0.000 0.921 153 L CB -0.259 41.375 42.059 -0.708 0.000 1.180 153 L HN 0.336 nan 8.230 nan 0.000 0.487 154 S N -1.841 113.795 115.700 -0.108 0.000 2.593 154 S HA 0.074 4.545 4.470 0.002 0.000 0.217 154 S C 0.161 174.750 174.600 -0.019 0.000 0.966 154 S CA -0.193 57.972 58.200 -0.057 0.000 0.914 154 S CB -0.116 63.063 63.200 -0.036 0.000 0.776 154 S HN 0.463 nan 8.310 nan 0.000 0.523 155 D N -0.157 120.242 120.400 -0.002 0.000 2.625 155 D HA 0.228 4.869 4.640 0.002 0.000 0.203 155 D C -3.114 173.202 176.300 0.028 0.000 1.230 155 D CA -1.083 52.926 54.000 0.016 0.000 0.784 155 D CB 0.889 41.703 40.800 0.023 0.000 1.936 155 D HN -0.182 nan 8.370 nan 0.000 0.522 156 P HA 0.059 nan 4.420 nan 0.000 0.234 156 P C 0.548 177.872 177.300 0.040 0.000 1.167 156 P CA 0.578 63.698 63.100 0.033 0.000 0.763 156 P CB 0.261 31.989 31.700 0.048 0.000 0.835 157 N N -0.895 117.829 118.700 0.041 0.000 2.356 157 N HA 0.002 4.743 4.740 0.002 0.000 0.178 157 N C 0.575 176.119 175.510 0.056 0.000 1.075 157 N CA 0.252 53.327 53.050 0.042 0.000 0.889 157 N CB -0.007 38.499 38.487 0.032 0.000 0.999 157 N HN 0.154 nan 8.380 nan 0.000 0.464 158 K N 1.924 122.370 120.400 0.076 0.000 2.351 158 K HA 0.109 4.430 4.320 0.002 0.000 0.287 158 K C -0.354 176.345 176.600 0.165 0.000 1.068 158 K CA 0.110 56.466 56.287 0.115 0.000 0.998 158 K CB 0.248 32.828 32.500 0.134 0.000 0.968 158 K HN -0.038 nan 8.250 nan 0.000 0.464 159 I N 4.280 124.942 120.570 0.153 0.000 2.312 159 I HA 0.074 4.245 4.170 0.002 0.000 0.291 159 I C 0.174 176.456 176.117 0.275 0.000 1.031 159 I CA -0.223 61.198 61.300 0.201 0.000 1.293 159 I CB 1.217 39.270 38.000 0.088 0.000 1.403 159 I HN 0.500 nan 8.210 nan 0.000 0.484 160 T N 8.593 123.408 114.554 0.434 0.000 2.744 160 T HA 0.316 4.667 4.350 0.002 0.000 0.291 160 T C -2.343 172.591 174.700 0.390 0.000 0.957 160 T CA -1.245 61.123 62.100 0.446 0.000 1.002 160 T CB 1.272 70.513 68.868 0.623 0.000 0.919 160 T HN 0.306 nan 8.240 nan 0.000 0.468 161 P HA 0.259 nan 4.420 nan 0.000 0.268 161 P C -0.800 176.638 177.300 0.229 0.000 1.205 161 P CA -0.414 62.795 63.100 0.182 0.000 0.771 161 P CB 0.543 32.229 31.700 -0.024 0.000 0.858 162 V N 0.827 120.836 119.914 0.158 0.000 2.925 162 V HA 0.698 4.819 4.120 0.002 0.000 0.311 162 V C -1.500 174.705 176.094 0.184 0.000 1.104 162 V CA -0.940 61.415 62.300 0.092 0.000 0.954 162 V CB 2.078 33.710 31.823 -0.320 0.000 1.022 162 V HN 0.268 nan 8.190 nan 0.000 0.427 163 F N 3.667 123.629 119.950 0.019 0.000 2.469 163 F HA 0.883 5.411 4.527 0.001 0.000 0.332 163 F C -0.593 175.032 175.800 -0.292 0.000 1.103 163 F CA -1.036 56.871 58.000 -0.153 0.000 0.979 163 F CB 2.012 40.976 39.000 -0.060 0.000 1.137 163 F HN 0.553 nan 8.300 nan 0.000 0.463 164 V N 6.564 125.925 119.914 -0.921 0.000 2.577 164 V HA 0.506 4.627 4.120 0.002 0.000 0.303 164 V C -0.804 174.605 176.094 -1.142 0.000 1.042 164 V CA -0.869 60.886 62.300 -0.909 0.000 0.872 164 V CB 2.045 33.383 31.823 -0.808 0.000 0.998 164 V HN 0.742 nan 8.190 nan 0.000 0.423 165 R N 3.874 123.798 120.500 -0.961 0.000 2.437 165 R HA 0.688 5.029 4.340 0.002 0.000 0.310 165 R C -1.654 174.158 176.300 -0.813 0.000 0.955 165 R CA -0.375 55.256 56.100 -0.781 0.000 0.851 165 R CB 1.144 31.153 30.300 -0.485 0.000 1.161 165 R HN 0.519 nan 8.270 nan 0.000 0.446 166 F N 1.744 121.389 119.950 -0.507 0.000 2.470 166 F HA 0.544 5.073 4.527 0.002 0.000 0.329 166 F C 0.314 175.831 175.800 -0.471 0.000 1.072 166 F CA -0.483 57.127 58.000 -0.651 0.000 0.989 166 F CB 2.228 40.410 39.000 -1.363 0.000 1.193 166 F HN 0.584 nan 8.300 nan 0.000 0.481 167 S N -1.119 114.534 115.700 -0.078 0.000 2.570 167 S HA 0.669 5.140 4.470 0.002 0.000 0.270 167 S C -0.575 174.128 174.600 0.171 0.000 1.149 167 S CA -0.893 57.358 58.200 0.085 0.000 0.837 167 S CB 1.328 64.650 63.200 0.203 0.000 1.124 167 S HN 0.753 nan 8.310 nan 0.000 0.465 168 T N -1.019 113.626 114.554 0.152 0.000 2.793 168 T HA 0.627 4.978 4.350 0.002 0.000 0.299 168 T C 0.895 175.572 174.700 -0.038 0.000 1.038 168 T CA -0.228 61.932 62.100 0.100 0.000 0.948 168 T CB 0.296 69.208 68.868 0.074 0.000 1.231 168 T HN 0.543 nan 8.240 nan 0.000 0.538 169 V N -0.055 119.795 119.914 -0.106 0.000 2.870 169 V HA 0.079 4.200 4.120 0.002 0.000 0.232 169 V C 2.823 178.822 176.094 -0.158 0.000 1.161 169 V CA 0.441 62.566 62.300 -0.291 0.000 1.204 169 V CB -0.461 31.275 31.823 -0.146 0.000 1.003 169 V HN 0.888 nan 8.190 nan 0.000 0.499 170 Q N 0.894 120.633 119.800 -0.101 0.000 2.020 170 Q HA 0.012 4.353 4.340 0.002 0.000 0.198 170 Q C 1.313 177.263 176.000 -0.083 0.000 0.974 170 Q CA 1.544 57.283 55.803 -0.106 0.000 0.829 170 Q CB -0.534 28.125 28.738 -0.131 0.000 0.894 170 Q HN 0.590 nan 8.270 nan 0.000 0.433 171 G N -0.294 108.466 108.800 -0.067 0.000 2.667 171 G HA2 0.337 4.298 3.960 0.002 0.000 0.250 171 G HA3 0.337 4.298 3.960 0.002 0.000 0.250 171 G C 0.229 175.107 174.900 -0.037 0.000 1.212 171 G CA 0.059 45.125 45.100 -0.057 0.000 0.874 171 G HN 0.391 nan 8.290 nan 0.000 0.561 172 G N -1.182 107.596 108.800 -0.036 0.000 2.508 172 G HA2 0.480 4.441 3.960 0.002 0.000 0.278 172 G HA3 0.480 4.441 3.960 0.002 0.000 0.278 172 G C 1.353 176.250 174.900 -0.005 0.000 1.389 172 G CA 0.492 45.579 45.100 -0.021 0.000 1.050 172 G HN 1.055 nan 8.290 nan 0.000 0.522 173 A N -1.474 121.346 122.820 -0.000 0.000 2.067 173 A HA 0.237 4.558 4.320 0.002 0.000 0.219 173 A C 2.051 179.640 177.584 0.009 0.000 1.158 173 A CA 1.964 54.008 52.037 0.010 0.000 0.661 173 A CB -0.266 18.739 19.000 0.008 0.000 0.801 173 A HN 1.160 nan 8.150 nan 0.000 0.452 174 G N -0.568 108.230 108.800 -0.003 0.000 3.519 174 G HA2 0.344 4.305 3.960 0.002 0.000 0.269 174 G HA3 0.344 4.305 3.960 0.002 0.000 0.269 174 G C 0.656 175.548 174.900 -0.014 0.000 1.028 174 G CA 0.758 45.854 45.100 -0.006 0.000 0.809 174 G HN 0.650 nan 8.290 nan 0.000 0.521 175 S N 0.199 115.890 115.700 -0.015 0.000 2.626 175 S HA 0.688 5.159 4.470 0.002 0.000 0.257 175 S C 0.585 175.180 174.600 -0.008 0.000 1.288 175 S CA 0.217 58.404 58.200 -0.022 0.000 0.980 175 S CB 1.330 64.512 63.200 -0.029 0.000 0.975 175 S HN 0.734 nan 8.310 nan 0.000 0.577 176 A N 0.298 123.111 122.820 -0.012 0.000 2.316 176 A HA 0.442 4.763 4.320 0.002 0.000 0.284 176 A C 0.523 178.114 177.584 0.011 0.000 1.115 176 A CA -0.603 51.430 52.037 -0.006 0.000 0.812 176 A CB 0.004 18.994 19.000 -0.016 0.000 1.064 176 A HN 0.857 nan 8.150 nan 0.000 0.489 177 D N 0.585 120.993 120.400 0.013 0.000 2.269 177 D HA -0.030 4.611 4.640 0.002 0.000 0.208 177 D C 0.778 177.082 176.300 0.006 0.000 0.963 177 D CA 1.956 55.972 54.000 0.026 0.000 0.864 177 D CB -0.037 40.753 40.800 -0.017 0.000 0.936 177 D HN 0.588 nan 8.370 nan 0.000 0.505 178 T N -0.134 114.414 114.554 -0.010 0.000 3.383 178 T HA 0.463 4.814 4.350 0.002 0.000 0.324 178 T C 0.213 174.913 174.700 -0.000 0.000 1.822 178 T CA -0.710 61.380 62.100 -0.016 0.000 1.424 178 T CB -0.095 68.755 68.868 -0.029 0.000 1.093 178 T HN -0.124 nan 8.240 nan 0.000 0.748 179 V N -1.312 118.611 119.914 0.016 0.000 3.074 179 V HA 0.651 4.772 4.120 0.002 0.000 0.314 179 V C 0.042 176.157 176.094 0.036 0.000 1.117 179 V CA -1.876 60.434 62.300 0.016 0.000 1.014 179 V CB 2.011 33.837 31.823 0.004 0.000 1.057 179 V HN 0.550 nan 8.190 nan 0.000 0.438 180 R N 1.467 121.989 120.500 0.037 0.000 2.248 180 R HA 0.534 4.875 4.340 0.002 0.000 0.328 180 R C -1.219 175.113 176.300 0.054 0.000 1.067 180 R CA 0.264 56.401 56.100 0.061 0.000 0.924 180 R CB 0.048 30.390 30.300 0.071 0.000 1.013 180 R HN 1.002 nan 8.270 nan 0.000 0.454 181 D N 3.341 123.797 120.400 0.093 0.000 2.783 181 D HA 0.142 4.783 4.640 0.002 0.000 0.253 181 D C -0.416 175.989 176.300 0.174 0.000 1.206 181 D CA -0.582 53.481 54.000 0.106 0.000 0.740 181 D CB 1.114 41.953 40.800 0.065 0.000 1.313 181 D HN 0.244 nan 8.370 nan 0.000 0.427 182 I N 1.624 122.332 120.570 0.230 0.000 2.993 182 I HA 0.136 4.307 4.170 0.002 0.000 0.286 182 I C 0.939 177.194 176.117 0.231 0.000 1.215 182 I CA 0.150 61.602 61.300 0.253 0.000 1.393 182 I CB -0.067 38.133 38.000 0.334 0.000 1.371 182 I HN 0.266 nan 8.210 nan 0.000 0.602 183 R N 2.765 123.419 120.500 0.258 0.000 2.854 183 R HA 0.660 5.001 4.340 0.002 0.000 0.271 183 R C -0.157 176.336 176.300 0.321 0.000 0.996 183 R CA -0.791 55.469 56.100 0.267 0.000 0.961 183 R CB 1.481 31.937 30.300 0.260 0.000 1.182 183 R HN 0.795 nan 8.270 nan 0.000 0.479 184 G N 0.250 109.250 108.800 0.333 0.000 2.461 184 G HA2 0.635 4.596 3.960 0.002 0.000 0.329 184 G HA3 0.635 4.596 3.960 0.002 0.000 0.329 184 G C -1.497 173.539 174.900 0.227 0.000 1.170 184 G CA -0.178 45.084 45.100 0.271 0.000 0.935 184 G HN 0.336 nan 8.290 nan 0.000 0.492 185 F N 0.922 120.841 119.950 -0.052 0.000 3.361 185 F HA 0.644 5.172 4.527 0.002 0.000 0.390 185 F C -0.489 175.174 175.800 -0.228 0.000 1.251 185 F CA -1.700 56.226 58.000 -0.123 0.000 1.260 185 F CB 0.705 39.755 39.000 0.083 0.000 1.847 185 F HN 0.730 nan 8.300 nan 0.000 0.673 186 A N 2.925 125.712 122.820 -0.055 0.000 2.355 186 A HA 0.896 5.217 4.320 0.002 0.000 0.324 186 A C -0.748 176.676 177.584 -0.267 0.000 1.117 186 A CA -0.569 51.363 52.037 -0.174 0.000 0.785 186 A CB 1.354 20.214 19.000 -0.234 0.000 1.254 186 A HN 0.532 nan 8.150 nan 0.000 0.453 187 T N 1.799 116.200 114.554 -0.254 0.000 2.928 187 T HA 0.387 4.738 4.350 0.002 0.000 0.296 187 T C -0.661 173.832 174.700 -0.345 0.000 1.000 187 T CA -0.502 61.394 62.100 -0.340 0.000 0.989 187 T CB 1.160 69.876 68.868 -0.253 0.000 1.005 187 T HN 0.627 nan 8.240 nan 0.000 0.442 188 K N 3.101 123.293 120.400 -0.346 0.000 2.240 188 K HA 0.523 4.843 4.320 0.002 0.000 0.271 188 K C -1.337 175.063 176.600 -0.333 0.000 1.018 188 K CA -0.635 55.465 56.287 -0.312 0.000 0.874 188 K CB 0.509 32.851 32.500 -0.263 0.000 1.098 188 K HN 0.397 nan 8.250 nan 0.000 0.458 189 F N 4.406 124.143 119.950 -0.355 0.000 2.361 189 F HA 0.247 4.775 4.527 0.001 0.000 0.364 189 F C -0.409 175.286 175.800 -0.174 0.000 1.117 189 F CA -0.596 57.276 58.000 -0.213 0.000 1.071 189 F CB 0.747 39.491 39.000 -0.426 0.000 1.188 189 F HN 0.461 nan 8.300 nan 0.000 0.464 190 Y N 1.916 122.262 120.300 0.076 0.000 2.623 190 Y HA 0.138 4.689 4.550 0.002 0.000 0.341 190 Y C 1.391 177.348 175.900 0.095 0.000 1.292 190 Y CA -0.886 57.256 58.100 0.069 0.000 1.840 190 Y CB -0.665 37.830 38.460 0.057 0.000 1.865 190 Y HN 0.562 nan 8.280 nan 0.000 0.440 191 T N -2.767 111.888 114.554 0.169 0.000 2.701 191 T HA 0.015 4.366 4.350 0.002 0.000 0.303 191 T C 0.968 175.761 174.700 0.156 0.000 1.030 191 T CA -0.461 61.741 62.100 0.170 0.000 1.010 191 T CB 0.838 69.762 68.868 0.093 0.000 1.007 191 T HN 0.641 nan 8.240 nan 0.000 0.532 192 E N -0.330 119.960 120.200 0.151 0.000 2.481 192 E HA 0.035 4.386 4.350 0.002 0.000 0.195 192 E C 1.229 177.879 176.600 0.084 0.000 1.047 192 E CA 0.362 56.829 56.400 0.112 0.000 0.867 192 E CB 0.153 29.914 29.700 0.103 0.000 0.858 192 E HN 0.722 nan 8.360 nan 0.000 0.513 193 E N 0.134 120.384 120.200 0.082 0.000 2.624 193 E HA 0.229 4.580 4.350 0.002 0.000 0.210 193 E C 0.015 176.638 176.600 0.037 0.000 0.997 193 E CA -0.284 56.149 56.400 0.055 0.000 0.999 193 E CB 1.226 30.959 29.700 0.054 0.000 1.040 193 E HN 0.205 nan 8.360 nan 0.000 0.469 194 G N 0.910 109.734 108.800 0.040 0.000 2.357 194 G HA2 -0.094 3.867 3.960 0.002 0.000 0.643 194 G HA3 -0.094 3.867 3.960 0.002 0.000 0.643 194 G C -0.998 173.906 174.900 0.006 0.000 1.358 194 G CA -1.088 44.024 45.100 0.020 0.000 0.986 194 G HN 0.015 nan 8.290 nan 0.000 0.620 195 I N 0.726 121.279 120.570 -0.028 0.000 2.441 195 I HA 0.395 4.566 4.170 0.002 0.000 0.287 195 I C -0.059 176.040 176.117 -0.031 0.000 1.049 195 I CA -0.084 61.162 61.300 -0.090 0.000 1.381 195 I CB 0.939 38.838 38.000 -0.169 0.000 1.409 195 I HN 0.455 nan 8.210 nan 0.000 0.523 196 F N 6.690 126.491 119.950 -0.249 0.000 2.444 196 F HA 0.448 4.976 4.527 0.001 0.000 0.342 196 F C -0.541 175.133 175.800 -0.210 0.000 1.121 196 F CA -1.110 56.704 58.000 -0.309 0.000 0.997 196 F CB 0.891 39.519 39.000 -0.620 0.000 1.130 196 F HN 0.333 nan 8.300 nan 0.000 0.454 197 D N 6.490 126.552 120.400 -0.564 0.000 2.381 197 D HA 0.260 4.901 4.640 0.002 0.000 0.235 197 D C -1.214 174.583 176.300 -0.840 0.000 1.068 197 D CA -0.124 53.523 54.000 -0.588 0.000 0.832 197 D CB 1.989 42.613 40.800 -0.292 0.000 1.101 197 D HN 0.498 nan 8.370 nan 0.000 0.515 198 L N 4.122 124.848 121.223 -0.829 0.000 2.277 198 L HA 0.357 4.698 4.340 0.002 0.000 0.284 198 L C -1.238 175.447 176.870 -0.309 0.000 1.028 198 L CA -0.645 53.803 54.840 -0.653 0.000 0.835 198 L CB 1.279 42.940 42.059 -0.663 0.000 1.215 198 L HN 0.066 nan 8.230 nan 0.000 0.425 199 V N 5.717 125.502 119.914 -0.216 0.000 2.284 199 V HA 0.825 4.946 4.120 0.002 0.000 0.274 199 V C 0.618 176.648 176.094 -0.106 0.000 1.023 199 V CA -0.100 62.105 62.300 -0.158 0.000 0.808 199 V CB 0.532 32.266 31.823 -0.147 0.000 1.035 199 V HN 0.880 nan 8.190 nan 0.000 0.445 200 G N 3.236 111.983 108.800 -0.090 0.000 2.714 200 G HA2 0.662 4.623 3.960 0.002 0.000 0.292 200 G HA3 0.662 4.623 3.960 0.002 0.000 0.292 200 G C -1.030 173.894 174.900 0.040 0.000 1.308 200 G CA -0.669 44.407 45.100 -0.040 0.000 0.964 200 G HN 0.462 nan 8.290 nan 0.000 0.484 201 N N -0.524 118.235 118.700 0.099 0.000 2.741 201 N HA 0.227 4.968 4.740 0.002 0.000 0.310 201 N C 0.550 176.262 175.510 0.335 0.000 1.295 201 N CA -0.785 52.393 53.050 0.213 0.000 0.893 201 N CB 1.004 39.599 38.487 0.179 0.000 1.247 201 N HN 0.586 nan 8.380 nan 0.000 0.596 202 N N -1.182 117.734 118.700 0.359 0.000 2.314 202 N HA -0.028 4.713 4.740 0.002 0.000 0.200 202 N C -0.407 175.358 175.510 0.425 0.000 1.135 202 N CA -0.101 53.217 53.050 0.446 0.000 0.835 202 N CB -0.227 38.478 38.487 0.364 0.000 0.989 202 N HN 0.556 nan 8.380 nan 0.000 0.478 203 T N -3.759 110.856 114.554 0.102 0.000 2.906 203 T HA 0.478 4.829 4.350 0.002 0.000 0.295 203 T C -2.595 171.353 174.700 -1.253 0.000 1.075 203 T CA -1.605 60.108 62.100 -0.646 0.000 1.005 203 T CB 2.876 71.376 68.868 -0.614 0.000 1.136 203 T HN -0.267 nan 8.240 nan 0.000 0.498 204 P HA 0.218 nan 4.420 nan 0.000 0.245 204 P C 0.576 177.364 177.300 -0.852 0.000 1.206 204 P CA 0.123 62.217 63.100 -1.677 0.000 0.781 204 P CB -0.018 30.783 31.700 -1.497 0.000 0.994 205 I N -4.683 115.380 120.570 -0.846 0.000 3.239 205 I HA 0.534 4.705 4.170 0.002 0.000 0.314 205 I C -1.169 174.736 176.117 -0.354 0.000 1.126 205 I CA -1.799 59.195 61.300 -0.511 0.000 0.973 205 I CB 1.580 39.276 38.000 -0.507 0.000 1.252 205 I HN -0.216 nan 8.210 nan 0.000 0.463 206 F N 0.201 119.911 119.950 -0.400 0.000 2.671 206 F HA 0.469 4.997 4.527 0.002 0.000 0.373 206 F C 0.439 176.029 175.800 -0.352 0.000 1.122 206 F CA -0.820 56.959 58.000 -0.369 0.000 1.082 206 F CB 1.984 40.876 39.000 -0.179 0.000 1.399 206 F HN 0.408 nan 8.300 nan 0.000 0.509 207 F N 1.468 120.739 119.950 -1.132 0.000 2.187 207 F HA 0.080 4.608 4.527 0.001 0.000 0.295 207 F C 0.581 176.076 175.800 -0.508 0.000 1.091 207 F CA 0.798 58.247 58.000 -0.918 0.000 1.308 207 F CB 0.147 38.164 39.000 -1.638 0.000 1.030 207 F HN 0.107 nan 8.300 nan 0.000 0.487 208 I N -3.155 117.302 120.570 -0.188 0.000 3.002 208 I HA 0.347 4.518 4.170 0.002 0.000 0.310 208 I C 0.219 176.413 176.117 0.129 0.000 1.087 208 I CA -0.843 60.474 61.300 0.029 0.000 1.017 208 I CB 1.873 39.922 38.000 0.082 0.000 1.226 208 I HN -0.074 nan 8.210 nan 0.000 0.443 209 Q N 0.239 120.105 119.800 0.110 0.000 2.324 209 Q HA 0.179 4.520 4.340 0.002 0.000 0.207 209 Q C -0.215 175.843 176.000 0.096 0.000 0.928 209 Q CA 0.368 56.227 55.803 0.093 0.000 0.890 209 Q CB 0.486 29.257 28.738 0.055 0.000 1.001 209 Q HN 0.661 nan 8.270 nan 0.000 0.517 210 D N -0.297 120.171 120.400 0.113 0.000 2.217 210 D HA 0.323 4.964 4.640 0.002 0.000 0.243 210 D C 0.166 176.560 176.300 0.156 0.000 1.054 210 D CA -0.180 53.885 54.000 0.108 0.000 0.838 210 D CB 1.827 42.686 40.800 0.098 0.000 1.162 210 D HN 0.081 nan 8.370 nan 0.000 0.472 211 A N 3.490 126.377 122.820 0.111 0.000 2.076 211 A HA -0.237 4.084 4.320 0.002 0.000 0.220 211 A C 1.768 179.462 177.584 0.183 0.000 1.160 211 A CA 1.574 53.674 52.037 0.105 0.000 0.653 211 A CB -0.729 18.273 19.000 0.003 0.000 0.801 211 A HN 0.830 nan 8.150 nan 0.000 0.455 212 H N -0.441 118.688 119.070 0.098 0.000 2.456 212 H HA -0.015 4.542 4.556 0.001 0.000 0.296 212 H C 1.456 176.868 175.328 0.140 0.000 1.079 212 H CA 1.619 57.727 56.048 0.101 0.000 1.322 212 H CB 0.230 30.034 29.762 0.070 0.000 1.388 212 H HN 0.205 nan 8.280 nan 0.000 0.538 213 K N -0.281 120.296 120.400 0.296 0.000 2.393 213 K HA -0.040 4.281 4.320 0.002 0.000 0.193 213 K C 1.598 178.362 176.600 0.273 0.000 1.026 213 K CA 0.073 56.531 56.287 0.284 0.000 1.064 213 K CB -0.360 32.329 32.500 0.315 0.000 0.833 213 K HN 0.330 nan 8.250 nan 0.000 0.521 214 F N 2.753 122.772 119.950 0.114 0.000 2.045 214 F HA -0.250 4.278 4.527 0.001 0.000 0.297 214 F C -0.820 175.009 175.800 0.048 0.000 1.114 214 F CA 1.887 59.965 58.000 0.130 0.000 1.207 214 F CB -0.614 38.455 39.000 0.115 0.000 0.964 214 F HN 0.077 nan 8.300 nan 0.000 0.486 215 P HA -0.138 nan 4.420 nan 0.000 0.217 215 P C 0.995 178.048 177.300 -0.413 0.000 1.150 215 P CA 1.832 64.712 63.100 -0.368 0.000 0.832 215 P CB -0.099 31.408 31.700 -0.322 0.000 0.787 216 D N -1.162 119.136 120.400 -0.170 0.000 2.104 216 D HA -0.180 4.461 4.640 0.002 0.000 0.194 216 D C 1.796 177.919 176.300 -0.295 0.000 0.994 216 D CA 1.105 55.050 54.000 -0.091 0.000 0.830 216 D CB -0.870 40.024 40.800 0.157 0.000 0.959 216 D HN 0.172 nan 8.370 nan 0.000 0.452 217 F N 1.753 121.349 119.950 -0.589 0.000 2.102 217 F HA -0.219 4.309 4.527 0.001 0.000 0.298 217 F C 2.254 177.716 175.800 -0.564 0.000 1.105 217 F CA 1.136 58.578 58.000 -0.930 0.000 1.239 217 F CB -0.221 38.363 39.000 -0.693 0.000 0.991 217 F HN -0.242 nan 8.300 nan 0.000 0.474 218 V N 0.255 119.876 119.914 -0.489 0.000 2.407 218 V HA -0.336 3.785 4.120 0.002 0.000 0.248 218 V C 2.280 178.196 176.094 -0.296 0.000 1.055 218 V CA 2.437 64.441 62.300 -0.494 0.000 1.049 218 V CB -1.111 30.398 31.823 -0.524 0.000 0.662 218 V HN 0.484 nan 8.190 nan 0.000 0.455 219 H N -0.329 118.555 119.070 -0.311 0.000 2.387 219 H HA -0.103 4.454 4.556 0.002 0.000 0.299 219 H C 2.314 177.527 175.328 -0.191 0.000 1.090 219 H CA 1.000 56.933 56.048 -0.193 0.000 1.332 219 H CB 0.086 29.780 29.762 -0.115 0.000 1.386 219 H HN 0.484 nan 8.280 nan 0.000 0.516 220 A N 0.299 123.008 122.820 -0.185 0.000 1.969 220 A HA -0.093 4.228 4.320 0.002 0.000 0.218 220 A C 2.445 179.919 177.584 -0.182 0.000 1.169 220 A CA 1.240 53.159 52.037 -0.196 0.000 0.635 220 A CB -0.537 18.254 19.000 -0.349 0.000 0.810 220 A HN 0.312 nan 8.150 nan 0.000 0.445 221 V N -0.389 119.304 119.914 -0.368 0.000 2.725 221 V HA 0.032 4.153 4.120 0.002 0.000 0.247 221 V C 0.855 176.907 176.094 -0.069 0.000 1.058 221 V CA 0.751 62.858 62.300 -0.320 0.000 1.080 221 V CB -0.406 30.988 31.823 -0.714 0.000 0.713 221 V HN 0.328 nan 8.190 nan 0.000 0.465 222 K N 1.064 121.399 120.400 -0.108 0.000 2.230 222 K HA 0.242 4.563 4.320 0.002 0.000 0.253 222 K C -2.270 174.288 176.600 -0.070 0.000 1.008 222 K CA -1.647 54.585 56.287 -0.092 0.000 0.910 222 K CB -0.203 32.245 32.500 -0.087 0.000 0.994 222 K HN 0.170 nan 8.250 nan 0.000 0.495 223 P HA -0.090 nan 4.420 nan 0.000 0.266 223 P C -0.490 176.758 177.300 -0.088 0.000 1.186 223 P CA 0.634 63.605 63.100 -0.215 0.000 0.767 223 P CB 0.355 31.940 31.700 -0.192 0.000 0.820 224 E N 3.986 124.176 120.200 -0.018 0.000 2.343 224 E HA 0.072 4.423 4.350 0.002 0.000 0.269 224 E C -1.453 175.194 176.600 0.079 0.000 1.047 224 E CA -1.558 54.922 56.400 0.133 0.000 0.874 224 E CB 0.030 29.931 29.700 0.335 0.000 1.033 224 E HN 0.357 nan 8.360 nan 0.000 0.409 225 P HA -0.197 nan 4.420 nan 0.000 0.220 225 P C 0.918 178.280 177.300 0.104 0.000 1.148 225 P CA 1.337 64.471 63.100 0.057 0.000 0.803 225 P CB 0.006 31.731 31.700 0.043 0.000 0.782 226 H N -2.359 116.754 119.070 0.072 0.000 2.415 226 H HA 0.005 4.562 4.556 0.001 0.000 0.297 226 H C 1.231 176.663 175.328 0.175 0.000 1.048 226 H CA 1.203 57.279 56.048 0.047 0.000 1.365 226 H CB -0.885 28.830 29.762 -0.078 0.000 1.421 226 H HN 0.317 nan 8.280 nan 0.000 0.533 227 W N -0.135 120.873 121.300 -0.488 0.000 2.355 227 W HA 0.684 5.345 4.660 0.001 0.000 0.303 227 W C 0.366 176.736 176.519 -0.249 0.000 0.939 227 W CA -0.799 56.356 57.345 -0.318 0.000 1.377 227 W CB -0.509 28.762 29.460 -0.315 0.000 1.048 227 W HN 0.368 nan 8.180 nan 0.000 0.542 228 A N 1.304 124.082 122.820 -0.071 0.000 2.876 228 A HA -0.105 4.216 4.320 0.002 0.000 0.287 228 A C -0.516 176.838 177.584 -0.384 0.000 1.455 228 A CA 1.342 53.266 52.037 -0.189 0.000 0.744 228 A CB -2.378 16.537 19.000 -0.142 0.000 1.041 228 A HN 0.459 nan 8.150 nan 0.000 0.500 229 I N 0.363 120.593 120.570 -0.567 0.000 2.686 229 I HA 0.532 4.703 4.170 0.002 0.000 0.295 229 I C -2.488 173.329 176.117 -0.500 0.000 1.114 229 I CA -2.320 58.552 61.300 -0.712 0.000 1.038 229 I CB 2.991 40.123 38.000 -1.447 0.000 1.238 229 I HN 0.203 nan 8.210 nan 0.000 0.420 230 P HA 0.298 nan 4.420 nan 0.000 0.287 230 P C -1.480 175.635 177.300 -0.308 0.000 1.279 230 P CA -0.792 62.072 63.100 -0.394 0.000 0.867 230 P CB 1.365 32.894 31.700 -0.285 0.000 1.127 231 Q N 0.710 120.370 119.800 -0.232 0.000 2.314 231 Q HA 0.447 4.788 4.340 0.002 0.000 0.258 231 Q C 0.947 176.868 176.000 -0.131 0.000 0.954 231 Q CA 0.925 56.627 55.803 -0.168 0.000 0.890 231 Q CB -0.474 28.180 28.738 -0.140 0.000 1.210 231 Q HN 0.794 nan 8.270 nan 0.000 0.410 232 G N 3.764 112.498 108.800 -0.111 0.000 2.393 232 G HA2 -0.284 3.677 3.960 0.002 0.000 0.299 232 G HA3 -0.284 3.677 3.960 0.002 0.000 0.299 232 G C -0.679 174.174 174.900 -0.078 0.000 0.990 232 G CA 0.769 45.819 45.100 -0.083 0.000 1.118 232 G HN 0.557 nan 8.290 nan 0.000 0.513 233 Q N -1.144 118.598 119.800 -0.097 0.000 2.320 233 Q HA 0.436 4.777 4.340 0.002 0.000 0.272 233 Q C 0.546 176.504 176.000 -0.069 0.000 1.023 233 Q CA -0.242 55.525 55.803 -0.061 0.000 0.855 233 Q CB 1.638 30.362 28.738 -0.023 0.000 1.367 233 Q HN 0.317 nan 8.270 nan 0.000 0.406 234 S N -0.314 115.269 115.700 -0.195 0.000 2.650 234 S HA 0.156 4.627 4.470 0.002 0.000 0.219 234 S C 0.856 175.436 174.600 -0.033 0.000 0.960 234 S CA 0.075 57.948 58.200 -0.544 0.000 0.925 234 S CB 0.191 62.638 63.200 -1.256 0.000 0.775 234 S HN 0.597 nan 8.310 nan 0.000 0.525 235 A N 2.291 125.272 122.820 0.270 0.000 3.168 235 A HA 0.553 4.874 4.320 0.002 0.000 0.260 235 A C 0.137 177.999 177.584 0.464 0.000 1.598 235 A CA -0.738 51.540 52.037 0.401 0.000 1.285 235 A CB -0.841 18.308 19.000 0.250 0.000 1.149 235 A HN 0.814 nan 8.150 nan 0.000 0.630 236 H N -3.686 115.574 119.070 0.316 0.000 2.960 236 H HA 0.548 5.105 4.556 0.001 0.000 0.323 236 H C -0.321 175.225 175.328 0.362 0.000 1.326 236 H CA -0.858 55.363 56.048 0.288 0.000 1.124 236 H CB 0.405 30.297 29.762 0.217 0.000 1.853 236 H HN 0.026 nan 8.280 nan 0.000 0.536 237 D N 0.009 120.582 120.400 0.288 0.000 2.097 237 D HA -0.179 4.462 4.640 0.002 0.000 0.195 237 D C 2.178 178.545 176.300 0.113 0.000 0.989 237 D CA 2.883 57.006 54.000 0.205 0.000 0.827 237 D CB -0.495 40.412 40.800 0.178 0.000 0.966 237 D HN 0.748 nan 8.370 nan 0.000 0.456 238 T N -1.001 113.584 114.554 0.052 0.000 2.684 238 T HA -0.249 4.102 4.350 0.002 0.000 0.267 238 T C 1.938 176.578 174.700 -0.100 0.000 1.036 238 T CA 0.937 63.045 62.100 0.012 0.000 1.148 238 T CB -0.953 67.960 68.868 0.074 0.000 0.863 238 T HN 0.126 nan 8.240 nan 0.000 0.436 239 F N 1.073 120.721 119.950 -0.504 0.000 2.063 239 F HA -0.076 4.452 4.527 0.001 0.000 0.298 239 F C 1.877 177.420 175.800 -0.428 0.000 1.109 239 F CA 1.111 58.751 58.000 -0.600 0.000 1.212 239 F CB -0.749 37.724 39.000 -0.878 0.000 0.973 239 F HN 0.213 nan 8.300 nan 0.000 0.480 240 W N 0.187 121.368 121.300 -0.198 0.000 2.584 240 W HA -0.022 4.640 4.660 0.002 0.000 0.264 240 W C 2.304 178.737 176.519 -0.143 0.000 1.264 240 W CA 0.807 58.029 57.345 -0.203 0.000 1.306 240 W CB -0.562 28.895 29.460 -0.004 0.000 1.110 240 W HN 0.056 nan 8.180 nan 0.000 0.606 241 D N -0.518 119.931 120.400 0.082 0.000 2.097 241 D HA -0.287 4.354 4.640 0.002 0.000 0.195 241 D C 1.870 178.167 176.300 -0.005 0.000 0.989 241 D CA 1.405 55.435 54.000 0.050 0.000 0.827 241 D CB -0.465 40.368 40.800 0.055 0.000 0.966 241 D HN 0.191 nan 8.370 nan 0.000 0.456 242 Y N 0.378 120.576 120.300 -0.170 0.000 2.145 242 Y HA -0.159 4.392 4.550 0.001 0.000 0.286 242 Y C 2.268 178.044 175.900 -0.206 0.000 1.145 242 Y CA 1.424 59.417 58.100 -0.178 0.000 1.148 242 Y CB -0.429 37.903 38.460 -0.213 0.000 0.981 242 Y HN -0.117 nan 8.280 nan 0.000 0.507 243 V N 0.060 119.849 119.914 -0.208 0.000 2.332 243 V HA -0.324 3.797 4.120 0.002 0.000 0.248 243 V C 2.612 178.661 176.094 -0.074 0.000 1.055 243 V CA 2.243 64.416 62.300 -0.212 0.000 1.038 243 V CB -1.145 30.412 31.823 -0.443 0.000 0.651 243 V HN 0.662 nan 8.190 nan 0.000 0.450 244 S N -0.847 114.845 115.700 -0.013 0.000 2.474 244 S HA -0.030 4.441 4.470 0.002 0.000 0.235 244 S C 1.488 176.063 174.600 -0.041 0.000 0.997 244 S CA 1.255 59.467 58.200 0.019 0.000 0.949 244 S CB -0.285 62.946 63.200 0.052 0.000 0.766 244 S HN 0.549 nan 8.310 nan 0.000 0.517 245 L N 0.023 121.176 121.223 -0.118 0.000 2.858 245 L HA 0.410 4.751 4.340 0.002 0.000 0.251 245 L C 0.323 177.062 176.870 -0.219 0.000 1.149 245 L CA -0.054 54.699 54.840 -0.145 0.000 0.955 245 L CB 0.443 42.412 42.059 -0.150 0.000 1.289 245 L HN 0.186 nan 8.230 nan 0.000 0.542 246 Q N 0.121 119.767 119.800 -0.256 0.000 3.300 246 Q HA 0.242 4.583 4.340 0.002 0.000 0.271 246 Q C -1.946 173.994 176.000 -0.101 0.000 0.926 246 Q CA -1.406 54.246 55.803 -0.252 0.000 0.788 246 Q CB 1.458 29.882 28.738 -0.524 0.000 1.385 246 Q HN -0.016 nan 8.270 nan 0.000 0.424 247 P HA -0.263 nan 4.420 nan 0.000 0.217 247 P C 1.145 178.461 177.300 0.027 0.000 1.148 247 P CA 1.407 64.507 63.100 0.000 0.000 0.828 247 P CB 0.188 31.887 31.700 -0.001 0.000 0.783 248 E N 0.316 120.526 120.200 0.016 0.000 2.253 248 E HA -0.265 4.086 4.350 0.002 0.000 0.202 248 E C 1.568 178.209 176.600 0.067 0.000 1.014 248 E CA 2.115 58.538 56.400 0.038 0.000 0.823 248 E CB -1.502 28.216 29.700 0.030 0.000 0.736 248 E HN 0.344 nan 8.360 nan 0.000 0.478 249 T N -0.372 114.231 114.554 0.082 0.000 2.951 249 T HA -0.043 4.308 4.350 0.002 0.000 0.268 249 T C 2.035 176.853 174.700 0.197 0.000 1.073 249 T CA 0.880 63.074 62.100 0.156 0.000 1.134 249 T CB -0.466 68.514 68.868 0.187 0.000 0.884 249 T HN 0.182 nan 8.240 nan 0.000 0.479 250 L N 0.432 121.753 121.223 0.164 0.000 2.021 250 L HA -0.225 4.116 4.340 0.002 0.000 0.215 250 L C 2.847 179.869 176.870 0.253 0.000 1.074 250 L CA 2.342 57.301 54.840 0.199 0.000 0.760 250 L CB -1.026 41.124 42.059 0.151 0.000 0.889 250 L HN 0.477 nan 8.230 nan 0.000 0.433 251 H N -0.012 119.118 119.070 0.100 0.000 2.289 251 H HA -0.257 4.300 4.556 0.002 0.000 0.294 251 H C 2.249 177.665 175.328 0.146 0.000 1.095 251 H CA 2.117 58.237 56.048 0.120 0.000 1.256 251 H CB 0.122 29.924 29.762 0.067 0.000 1.359 251 H HN 0.408 nan 8.280 nan 0.000 0.487 252 N N -0.465 118.202 118.700 -0.056 0.000 2.270 252 N HA -0.118 4.623 4.740 0.002 0.000 0.181 252 N C 1.968 177.475 175.510 -0.005 0.000 1.016 252 N CA 0.736 53.574 53.050 -0.354 0.000 0.870 252 N CB 0.299 38.090 38.487 -1.161 0.000 0.979 252 N HN 0.099 nan 8.380 nan 0.000 0.431 253 V N 1.319 121.393 119.914 0.266 0.000 2.332 253 V HA -0.257 3.864 4.120 0.002 0.000 0.248 253 V C 2.375 178.686 176.094 0.362 0.000 1.055 253 V CA 1.349 63.925 62.300 0.461 0.000 1.038 253 V CB -0.434 31.651 31.823 0.437 0.000 0.651 253 V HN 0.342 nan 8.190 nan 0.000 0.450 254 M N -0.634 119.151 119.600 0.309 0.000 2.255 254 M HA -0.226 4.255 4.480 0.002 0.000 0.260 254 M C 1.832 178.250 176.300 0.197 0.000 1.069 254 M CA 2.183 57.622 55.300 0.233 0.000 1.089 254 M CB -0.900 31.827 32.600 0.211 0.000 1.269 254 M HN 0.432 nan 8.290 nan 0.000 0.434 255 W N -0.269 121.059 121.300 0.047 0.000 2.313 255 W HA -0.216 4.446 4.660 0.002 0.000 0.293 255 W C 2.485 179.043 176.519 0.065 0.000 1.216 255 W CA 2.076 59.430 57.345 0.014 0.000 1.223 255 W CB -1.113 28.285 29.460 -0.104 0.000 1.138 255 W HN 0.400 nan 8.180 nan 0.000 0.535 256 A N -0.767 122.246 122.820 0.322 0.000 1.898 256 A HA -0.169 4.152 4.320 0.002 0.000 0.216 256 A C 1.925 179.656 177.584 0.245 0.000 1.181 256 A CA 1.652 53.863 52.037 0.290 0.000 0.620 256 A CB -0.607 18.611 19.000 0.364 0.000 0.819 256 A HN 0.114 nan 8.150 nan 0.000 0.442 257 M N 0.804 120.554 119.600 0.250 0.000 2.562 257 M HA 0.019 4.500 4.480 0.002 0.000 0.257 257 M C 1.537 177.915 176.300 0.130 0.000 1.099 257 M CA 0.835 56.260 55.300 0.208 0.000 1.099 257 M CB -1.412 31.333 32.600 0.241 0.000 1.427 257 M HN 0.563 nan 8.290 nan 0.000 0.489 258 S N 0.609 116.371 115.700 0.103 0.000 2.602 258 S HA 0.027 4.498 4.470 0.002 0.000 0.257 258 S C 0.861 175.502 174.600 0.069 0.000 1.250 258 S CA -0.064 58.160 58.200 0.040 0.000 0.986 258 S CB 0.859 64.030 63.200 -0.047 0.000 1.040 258 S HN 0.237 nan 8.310 nan 0.000 0.562 259 D N -0.061 120.369 120.400 0.050 0.000 2.349 259 D HA 0.126 4.767 4.640 0.002 0.000 0.215 259 D C 1.659 178.023 176.300 0.107 0.000 1.016 259 D CA 0.146 54.187 54.000 0.069 0.000 0.870 259 D CB -0.069 40.760 40.800 0.048 0.000 0.917 259 D HN 0.325 nan 8.370 nan 0.000 0.524 260 R N 0.174 120.762 120.500 0.147 0.000 2.280 260 R HA 0.041 4.382 4.340 0.002 0.000 0.207 260 R C 1.887 178.320 176.300 0.221 0.000 1.043 260 R CA 0.359 56.597 56.100 0.231 0.000 1.006 260 R CB -0.797 29.734 30.300 0.385 0.000 0.885 260 R HN 0.132 nan 8.270 nan 0.000 0.467 261 G N 0.832 109.743 108.800 0.185 0.000 2.777 261 G HA2 0.066 4.027 3.960 0.002 0.000 0.211 261 G HA3 0.066 4.027 3.960 0.002 0.000 0.211 261 G C 0.827 175.808 174.900 0.134 0.000 1.149 261 G CA -0.052 45.154 45.100 0.176 0.000 0.785 261 G HN 0.378 nan 8.290 nan 0.000 0.536 262 I N -1.130 119.506 120.570 0.110 0.000 2.926 262 I HA 0.367 4.538 4.170 0.002 0.000 0.295 262 I C -2.621 173.531 176.117 0.059 0.000 1.463 262 I CA -2.336 59.009 61.300 0.075 0.000 0.892 262 I CB 1.425 39.459 38.000 0.057 0.000 1.874 262 I HN -0.245 nan 8.210 nan 0.000 0.620 263 P HA 0.198 nan 4.420 nan 0.000 0.272 263 P C 0.214 177.502 177.300 -0.020 0.000 1.240 263 P CA -0.265 62.861 63.100 0.044 0.000 0.791 263 P CB 1.002 32.746 31.700 0.073 0.000 0.978 264 R N -0.308 120.167 120.500 -0.043 0.000 2.282 264 R HA 0.256 4.597 4.340 0.002 0.000 0.195 264 R C 0.467 176.674 176.300 -0.156 0.000 0.909 264 R CA -0.050 56.001 56.100 -0.082 0.000 1.039 264 R CB -0.013 30.257 30.300 -0.051 0.000 1.015 264 R HN 0.543 nan 8.270 nan 0.000 0.513 265 S N -1.655 113.937 115.700 -0.180 0.000 2.587 265 S HA 0.240 4.710 4.470 0.002 0.000 0.269 265 S C -0.234 174.182 174.600 -0.306 0.000 1.154 265 S CA -1.002 57.010 58.200 -0.315 0.000 0.824 265 S CB 0.579 63.635 63.200 -0.241 0.000 1.118 265 S HN 0.024 nan 8.310 nan 0.000 0.462 266 Y N 0.916 120.989 120.300 -0.379 0.000 2.274 266 Y HA 0.138 4.689 4.550 0.002 0.000 0.290 266 Y C 2.717 178.231 175.900 -0.643 0.000 1.145 266 Y CA 0.980 58.642 58.100 -0.732 0.000 1.203 266 Y CB -0.473 37.222 38.460 -1.275 0.000 0.984 266 Y HN 0.643 nan 8.280 nan 0.000 0.533 267 R N 0.506 120.833 120.500 -0.288 0.000 2.120 267 R HA -0.108 4.233 4.340 0.002 0.000 0.234 267 R C 0.703 176.928 176.300 -0.125 0.000 1.123 267 R CA 1.754 57.735 56.100 -0.198 0.000 0.975 267 R CB -0.545 29.676 30.300 -0.131 0.000 0.866 267 R HN 0.443 nan 8.270 nan 0.000 0.446 268 T N -2.047 112.446 114.554 -0.101 0.000 3.258 268 T HA 0.334 4.685 4.350 0.002 0.000 0.259 268 T C 0.362 175.066 174.700 0.008 0.000 0.963 268 T CA -0.329 61.753 62.100 -0.030 0.000 0.919 268 T CB -0.032 68.828 68.868 -0.013 0.000 1.110 268 T HN -0.012 nan 8.240 nan 0.000 0.550 269 M N 1.748 121.341 119.600 -0.012 0.000 2.508 269 M HA 0.453 4.934 4.480 0.002 0.000 0.327 269 M C -0.484 175.922 176.300 0.177 0.000 1.160 269 M CA -0.555 54.790 55.300 0.075 0.000 0.980 269 M CB 1.758 34.375 32.600 0.029 0.000 1.693 269 M HN 0.151 nan 8.290 nan 0.000 0.452 270 E N 1.394 121.739 120.200 0.242 0.000 2.312 270 E HA 0.584 4.935 4.350 0.002 0.000 0.259 270 E C -0.381 176.369 176.600 0.251 0.000 1.122 270 E CA -0.506 56.018 56.400 0.206 0.000 0.922 270 E CB 1.391 31.199 29.700 0.179 0.000 1.109 270 E HN 0.831 nan 8.360 nan 0.000 0.442 271 G N 0.785 109.533 108.800 -0.086 0.000 2.682 271 G HA2 0.609 4.570 3.960 0.002 0.000 0.300 271 G HA3 0.609 4.570 3.960 0.002 0.000 0.300 271 G C -1.460 172.995 174.900 -0.741 0.000 1.391 271 G CA -0.566 44.467 45.100 -0.113 0.000 0.990 271 G HN 0.290 nan 8.290 nan 0.000 0.501 272 F N -0.036 119.868 119.950 -0.078 0.000 2.601 272 F HA 0.558 5.086 4.527 0.001 0.000 0.309 272 F C 1.026 176.718 175.800 -0.180 0.000 1.089 272 F CA -0.760 57.101 58.000 -0.231 0.000 0.940 272 F CB 2.699 41.511 39.000 -0.313 0.000 1.273 272 F HN 0.593 nan 8.300 nan 0.000 0.450 273 G N 0.637 109.459 108.800 0.036 0.000 3.042 273 G HA2 0.214 4.175 3.960 0.002 0.000 0.212 273 G HA3 0.214 4.175 3.960 0.002 0.000 0.212 273 G C 1.203 176.123 174.900 0.033 0.000 1.166 273 G CA 0.310 45.472 45.100 0.102 0.000 0.767 273 G HN 0.799 nan 8.290 nan 0.000 0.546 274 I N -0.111 120.409 120.570 -0.083 0.000 4.511 274 I HA -0.389 3.782 4.170 0.002 0.000 0.065 274 I C 0.816 176.802 176.117 -0.219 0.000 0.610 274 I CA 1.748 62.899 61.300 -0.249 0.000 0.881 274 I CB -1.256 36.498 38.000 -0.409 0.000 0.798 274 I HN 0.303 nan 8.210 nan 0.000 0.171 275 H N 1.932 121.038 119.070 0.061 0.000 2.771 275 H HA 0.172 4.729 4.556 0.002 0.000 0.364 275 H C 0.219 175.510 175.328 -0.060 0.000 1.133 275 H CA 0.469 56.460 56.048 -0.095 0.000 1.423 275 H CB 0.108 29.634 29.762 -0.393 0.000 1.425 275 H HN 0.202 nan 8.280 nan 0.000 0.606 276 T N 4.433 118.962 114.554 -0.043 0.000 2.738 276 T HA 0.194 4.545 4.350 0.002 0.000 0.293 276 T C 0.458 175.092 174.700 -0.111 0.000 0.913 276 T CA -0.045 62.022 62.100 -0.055 0.000 1.103 276 T CB -0.427 68.354 68.868 -0.145 0.000 0.880 276 T HN 0.239 nan 8.240 nan 0.000 0.526 277 F N 1.564 121.479 119.950 -0.059 0.000 2.362 277 F HA 0.593 5.120 4.527 0.001 0.000 0.340 277 F C 1.320 177.161 175.800 0.067 0.000 1.088 277 F CA -1.242 56.769 58.000 0.019 0.000 1.096 277 F CB 1.007 40.042 39.000 0.058 0.000 1.486 277 F HN 0.141 nan 8.300 nan 0.000 0.500 278 R N 0.695 121.366 120.500 0.287 0.000 2.670 278 R HA 0.569 4.910 4.340 0.002 0.000 0.289 278 R C -1.587 174.771 176.300 0.097 0.000 0.965 278 R CA -0.848 55.334 56.100 0.136 0.000 0.899 278 R CB 1.792 32.130 30.300 0.063 0.000 1.173 278 R HN 0.470 nan 8.270 nan 0.000 0.456 279 L N 4.446 125.679 121.223 0.017 0.000 2.282 279 L HA 0.472 4.813 4.340 0.002 0.000 0.288 279 L C -0.471 176.368 176.870 -0.052 0.000 1.033 279 L CA -0.834 53.998 54.840 -0.013 0.000 0.807 279 L CB 1.199 43.242 42.059 -0.026 0.000 1.209 279 L HN 0.342 nan 8.230 nan 0.000 0.423 280 I N 3.254 123.796 120.570 -0.048 0.000 2.382 280 I HA 0.258 4.429 4.170 0.002 0.000 0.286 280 I C -0.051 176.033 176.117 -0.054 0.000 1.002 280 I CA -0.827 60.440 61.300 -0.055 0.000 1.135 280 I CB 1.164 39.139 38.000 -0.042 0.000 1.288 280 I HN 0.609 nan 8.210 nan 0.000 0.448 281 N N 4.878 123.545 118.700 -0.056 0.000 2.413 281 N HA 0.344 5.085 4.740 0.002 0.000 0.266 281 N C 0.995 176.481 175.510 -0.042 0.000 1.238 281 N CA -0.200 52.820 53.050 -0.050 0.000 0.972 281 N CB 0.574 39.032 38.487 -0.049 0.000 1.210 281 N HN 0.520 nan 8.380 nan 0.000 0.547 282 A N -0.491 122.307 122.820 -0.036 0.000 2.084 282 A HA -0.193 4.128 4.320 0.002 0.000 0.221 282 A C 1.594 179.162 177.584 -0.027 0.000 1.161 282 A CA 1.686 53.706 52.037 -0.029 0.000 0.653 282 A CB -0.852 18.133 19.000 -0.024 0.000 0.802 282 A HN 0.824 nan 8.150 nan 0.000 0.457 283 E N -1.780 118.402 120.200 -0.030 0.000 2.479 283 E HA 0.332 4.683 4.350 0.002 0.000 0.193 283 E C 0.985 177.566 176.600 -0.032 0.000 1.049 283 E CA 0.570 56.953 56.400 -0.028 0.000 0.870 283 E CB -0.004 29.679 29.700 -0.028 0.000 0.944 283 E HN 0.691 nan 8.360 nan 0.000 0.492 284 G N 2.130 110.908 108.800 -0.036 0.000 2.198 284 G HA2 -0.364 3.597 3.960 0.002 0.000 0.257 284 G HA3 -0.364 3.597 3.960 0.002 0.000 0.257 284 G C 0.067 174.935 174.900 -0.053 0.000 1.042 284 G CA 0.672 45.748 45.100 -0.040 0.000 0.791 284 G HN 0.204 nan 8.290 nan 0.000 0.502 285 K N 0.489 120.854 120.400 -0.059 0.000 2.276 285 K HA 0.718 5.039 4.320 0.002 0.000 0.285 285 K C 0.644 177.182 176.600 -0.103 0.000 1.062 285 K CA 0.200 56.442 56.287 -0.075 0.000 0.918 285 K CB 0.849 33.310 32.500 -0.064 0.000 1.055 285 K HN 0.827 nan 8.250 nan 0.000 0.477 286 A N 3.914 126.648 122.820 -0.143 0.000 2.409 286 A HA 0.376 4.697 4.320 0.002 0.000 0.262 286 A C -0.624 176.791 177.584 -0.282 0.000 1.113 286 A CA -0.300 51.609 52.037 -0.214 0.000 0.790 286 A CB 0.244 19.077 19.000 -0.279 0.000 1.046 286 A HN 0.781 nan 8.150 nan 0.000 0.496 287 T N 3.029 117.432 114.554 -0.252 0.000 2.840 287 T HA 0.478 4.829 4.350 0.002 0.000 0.287 287 T C -0.531 174.043 174.700 -0.209 0.000 0.991 287 T CA -0.227 61.729 62.100 -0.239 0.000 0.964 287 T CB 0.271 69.074 68.868 -0.108 0.000 0.954 287 T HN 0.328 nan 8.240 nan 0.000 0.438 288 F N 2.539 122.473 119.950 -0.027 0.000 2.578 288 F HA 0.395 4.923 4.527 0.001 0.000 0.376 288 F C 0.702 176.465 175.800 -0.062 0.000 1.085 288 F CA -0.382 57.596 58.000 -0.038 0.000 1.260 288 F CB 0.243 39.221 39.000 -0.035 0.000 1.095 288 F HN 0.265 nan 8.300 nan 0.000 0.573 289 V N 4.850 124.824 119.914 0.100 0.000 3.040 289 V HA 0.708 4.829 4.120 0.002 0.000 0.312 289 V C -1.002 174.950 176.094 -0.237 0.000 1.115 289 V CA -0.865 61.372 62.300 -0.105 0.000 0.998 289 V CB 2.409 34.093 31.823 -0.231 0.000 1.042 289 V HN 0.772 nan 8.190 nan 0.000 0.433 290 R N 3.824 124.157 120.500 -0.278 0.000 2.514 290 R HA 0.459 4.800 4.340 0.002 0.000 0.296 290 R C -1.859 174.292 176.300 -0.248 0.000 1.012 290 R CA -0.426 55.510 56.100 -0.275 0.000 0.897 290 R CB 1.868 32.151 30.300 -0.029 0.000 1.184 290 R HN 0.657 nan 8.270 nan 0.000 0.440 291 F N 3.107 123.037 119.950 -0.032 0.000 2.427 291 F HA 0.328 4.856 4.527 0.001 0.000 0.352 291 F C 1.152 176.751 175.800 -0.334 0.000 1.100 291 F CA 0.089 57.972 58.000 -0.196 0.000 1.191 291 F CB 0.567 39.358 39.000 -0.350 0.000 1.128 291 F HN 0.183 nan 8.300 nan 0.000 0.533 292 H N 1.274 120.245 119.070 -0.164 0.000 2.679 292 H HA 0.316 4.873 4.556 0.002 0.000 0.367 292 H C -1.446 173.649 175.328 -0.388 0.000 1.162 292 H CA -0.993 54.891 56.048 -0.273 0.000 1.181 292 H CB 2.082 31.764 29.762 -0.133 0.000 1.693 292 H HN 0.697 nan 8.280 nan 0.000 0.538 293 W N 1.935 123.143 121.300 -0.154 0.000 2.715 293 W HA 0.274 4.935 4.660 0.001 0.000 0.331 293 W C -0.463 176.053 176.519 -0.005 0.000 1.031 293 W CA -0.765 56.537 57.345 -0.072 0.000 1.237 293 W CB 1.937 31.257 29.460 -0.234 0.000 1.378 293 W HN 0.379 nan 8.180 nan 0.000 0.454 294 K N 5.337 125.953 120.400 0.359 0.000 2.244 294 K HA 0.531 4.852 4.320 0.002 0.000 0.260 294 K C -2.331 174.419 176.600 0.250 0.000 0.951 294 K CA -1.536 54.901 56.287 0.250 0.000 0.826 294 K CB 1.491 34.103 32.500 0.187 0.000 1.108 294 K HN 0.082 nan 8.250 nan 0.000 0.433 295 P HA 0.119 nan 4.420 nan 0.000 0.281 295 P C -0.172 177.196 177.300 0.114 0.000 1.252 295 P CA -0.313 62.869 63.100 0.136 0.000 0.778 295 P CB 0.875 32.629 31.700 0.091 0.000 0.895 296 L N 1.048 122.332 121.223 0.101 0.000 2.592 296 L HA 0.198 4.539 4.340 0.002 0.000 0.227 296 L C 1.403 178.308 176.870 0.058 0.000 1.127 296 L CA -0.108 54.785 54.840 0.088 0.000 0.884 296 L CB -0.293 41.826 42.059 0.099 0.000 1.065 296 L HN 0.406 nan 8.230 nan 0.000 0.457 297 A N 0.000 122.845 122.820 0.042 0.000 2.254 297 A HA 0.000 4.321 4.320 0.002 0.000 0.244 297 A CA 0.000 52.051 52.037 0.024 0.000 0.836 297 A CB 0.000 19.000 19.000 0.000 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486