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 153l_1_A DATA FIRST_RESID 1 DATA SEQUENCE RTDcYGNVNR IDTTGAScKT AKPEGLSYcG VSASKKIAER DLQAMDRYKT DATA SEQUENCE IIKKVGEKLc VEPAVIAGII SRESHAGKVL KNGWGDRGNG FGLMQVDKRS DATA SEQUENCE HKPQGTWNGE VHITQGTTIL INFIKTIQKK FPSWTKDQQL KGGISAYNAG DATA SEQUENCE AGNVRSYARM DIGTTHDDYA NDVVARAQYY KQHGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.313 176.300 0.022 0.000 0.893 1 R CA 0.000 56.105 56.100 0.008 0.000 0.921 1 R CB 0.000 30.304 30.300 0.007 0.000 0.687 2 T N -0.775 113.795 114.554 0.026 0.000 3.043 2 T HA 0.101 4.451 4.350 -0.000 0.000 0.272 2 T C 0.274 175.007 174.700 0.056 0.000 0.990 2 T CA 0.335 62.465 62.100 0.050 0.000 0.897 2 T CB 0.313 69.215 68.868 0.057 0.000 1.111 2 T HN 0.310 nan 8.240 nan 0.000 0.529 3 D N 0.083 120.497 120.400 0.024 0.000 2.342 3 D HA 0.172 4.811 4.640 -0.000 0.000 0.221 3 D C 1.407 177.687 176.300 -0.033 0.000 1.101 3 D CA -0.507 53.503 54.000 0.018 0.000 0.837 3 D CB -1.135 39.669 40.800 0.007 0.000 0.938 3 D HN 0.382 nan 8.370 nan 0.000 0.508 4 c N -0.349 118.185 118.600 -0.111 0.000 2.419 4 c HA -0.108 4.462 4.570 -0.000 0.000 0.281 4 c C 1.107 174.922 174.090 -0.459 0.000 1.336 4 c CA 0.488 56.613 56.329 -0.340 0.000 1.770 4 c CB -1.336 40.800 42.510 -0.624 0.000 1.929 4 c HN 0.387 nan 8.230 nan 0.000 0.509 5 Y N 0.623 120.953 120.300 0.050 0.000 2.584 5 Y HA 0.458 5.008 4.550 -0.000 0.000 0.254 5 Y C 1.236 177.179 175.900 0.072 0.000 1.177 5 Y CA 0.545 58.684 58.100 0.065 0.000 1.216 5 Y CB -0.227 38.275 38.460 0.071 0.000 1.172 5 Y HN 0.367 nan 8.280 nan 0.000 0.529 6 G N 0.749 109.633 108.800 0.139 0.000 2.371 6 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.663 6 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.663 6 G C -1.784 173.175 174.900 0.098 0.000 1.311 6 G CA -1.071 44.099 45.100 0.116 0.000 0.985 6 G HN 0.076 nan 8.290 nan 0.000 0.566 7 N N -0.299 118.448 118.700 0.079 0.000 2.504 7 N HA 0.386 5.126 4.740 -0.000 0.000 0.280 7 N C 1.089 176.638 175.510 0.064 0.000 1.052 7 N CA 0.067 53.156 53.050 0.066 0.000 0.887 7 N CB 1.930 40.445 38.487 0.047 0.000 1.323 7 N HN 0.736 nan 8.380 nan 0.000 0.509 8 V N 4.313 124.268 119.914 0.069 0.000 2.568 8 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 8 V C 1.665 177.790 176.094 0.052 0.000 1.072 8 V CA 1.899 64.238 62.300 0.065 0.000 1.084 8 V CB -0.450 31.415 31.823 0.069 0.000 0.676 8 V HN 0.668 nan 8.190 nan 0.000 0.469 9 N N -0.629 118.098 118.700 0.046 0.000 2.309 9 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 9 N C 1.688 177.216 175.510 0.029 0.000 1.018 9 N CA 0.734 53.805 53.050 0.035 0.000 0.876 9 N CB -0.066 38.439 38.487 0.030 0.000 0.972 9 N HN 0.452 nan 8.380 nan 0.000 0.434 10 R N 0.322 120.840 120.500 0.031 0.000 2.310 10 R HA 0.192 4.532 4.340 -0.000 0.000 0.202 10 R C 0.021 176.337 176.300 0.026 0.000 0.933 10 R CA 0.220 56.334 56.100 0.023 0.000 1.054 10 R CB 0.249 30.560 30.300 0.019 0.000 0.985 10 R HN 0.205 nan 8.270 nan 0.000 0.489 11 I N 2.629 123.223 120.570 0.041 0.000 2.396 11 I HA 0.022 4.192 4.170 -0.000 0.000 0.292 11 I C 0.357 176.504 176.117 0.049 0.000 0.999 11 I CA -0.755 60.579 61.300 0.057 0.000 1.310 11 I CB 1.035 39.079 38.000 0.074 0.000 1.404 11 I HN 0.090 nan 8.210 nan 0.000 0.496 12 D N 3.864 124.303 120.400 0.064 0.000 2.345 12 D HA 0.139 4.779 4.640 -0.000 0.000 0.247 12 D C -0.307 176.013 176.300 0.033 0.000 1.108 12 D CA -0.125 53.904 54.000 0.048 0.000 0.894 12 D CB 2.132 42.970 40.800 0.064 0.000 1.203 12 D HN 0.433 nan 8.370 nan 0.000 0.430 13 T N -0.775 113.786 114.554 0.012 0.000 2.956 13 T HA 0.330 4.680 4.350 -0.000 0.000 0.312 13 T C 0.445 175.140 174.700 -0.009 0.000 1.151 13 T CA -0.545 61.551 62.100 -0.007 0.000 1.024 13 T CB 1.514 70.378 68.868 -0.006 0.000 1.140 13 T HN 0.470 nan 8.240 nan 0.000 0.473 14 T N 0.623 115.164 114.554 -0.020 0.000 3.069 14 T HA 0.542 4.892 4.350 -0.000 0.000 0.252 14 T C 1.435 176.128 174.700 -0.013 0.000 1.053 14 T CA 0.531 62.623 62.100 -0.014 0.000 0.964 14 T CB -0.451 68.406 68.868 -0.019 0.000 1.005 14 T HN 1.536 nan 8.240 nan 0.000 0.532 15 G N 2.060 110.849 108.800 -0.019 0.000 2.578 15 G HA2 0.030 3.990 3.960 -0.000 0.000 0.275 15 G HA3 0.030 3.990 3.960 -0.000 0.000 0.275 15 G C 0.234 175.117 174.900 -0.029 0.000 1.271 15 G CA -0.281 44.805 45.100 -0.024 0.000 0.941 15 G HN 1.305 nan 8.290 nan 0.000 0.564 16 A N -0.031 122.769 122.820 -0.035 0.000 2.440 16 A HA 0.648 4.968 4.320 -0.000 0.000 0.251 16 A C 1.124 178.688 177.584 -0.034 0.000 1.089 16 A CA 1.212 53.227 52.037 -0.037 0.000 0.779 16 A CB 0.047 19.012 19.000 -0.058 0.000 1.022 16 A HN 2.417 nan 8.150 nan 0.000 0.492 17 S N 1.040 116.727 115.700 -0.022 0.000 2.624 17 S HA 0.118 4.587 4.470 -0.000 0.000 0.263 17 S C 1.109 175.665 174.600 -0.073 0.000 1.287 17 S CA -0.035 58.147 58.200 -0.031 0.000 0.990 17 S CB 0.486 63.682 63.200 -0.007 0.000 0.950 17 S HN 0.716 nan 8.310 nan 0.000 0.561 18 c N 1.156 119.711 118.600 -0.075 0.000 2.419 18 c HA 0.017 4.587 4.570 -0.000 0.000 0.283 18 c C 2.545 176.546 174.090 -0.149 0.000 1.373 18 c CA 0.520 56.790 56.329 -0.100 0.000 1.781 18 c CB -1.544 40.924 42.510 -0.070 0.000 1.886 18 c HN 0.934 nan 8.230 nan 0.000 0.520 19 K N 0.146 120.437 120.400 -0.183 0.000 2.211 19 K HA -0.103 4.216 4.320 -0.000 0.000 0.203 19 K C 1.890 178.102 176.600 -0.647 0.000 1.050 19 K CA 1.472 57.547 56.287 -0.352 0.000 0.945 19 K CB -0.176 32.137 32.500 -0.311 0.000 0.732 19 K HN 0.491 nan 8.250 nan 0.000 0.451 20 T N 0.290 114.596 114.554 -0.413 0.000 2.953 20 T HA 0.066 4.415 4.350 -0.000 0.000 0.247 20 T C 1.960 176.573 174.700 -0.145 0.000 1.029 20 T CA 0.795 62.750 62.100 -0.242 0.000 1.144 20 T CB 0.003 68.885 68.868 0.024 0.000 0.870 20 T HN 0.236 nan 8.240 nan 0.000 0.446 21 A N 1.772 124.502 122.820 -0.150 0.000 1.902 21 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 21 A C 2.207 179.692 177.584 -0.165 0.000 1.181 21 A CA 1.771 53.706 52.037 -0.170 0.000 0.623 21 A CB -0.472 18.392 19.000 -0.227 0.000 0.818 21 A HN 0.378 nan 8.150 nan 0.000 0.443 22 K N -0.440 119.870 120.400 -0.150 0.000 2.009 22 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 22 K C -0.840 175.706 176.600 -0.092 0.000 1.049 22 K CA 1.977 58.193 56.287 -0.118 0.000 0.929 22 K CB -0.871 31.570 32.500 -0.099 0.000 0.714 22 K HN 0.346 nan 8.250 nan 0.000 0.440 23 P HA -0.148 nan 4.420 nan 0.000 0.219 23 P C 0.223 177.503 177.300 -0.034 0.000 1.146 23 P CA 1.175 64.245 63.100 -0.050 0.000 0.808 23 P CB 0.117 31.794 31.700 -0.038 0.000 0.779 24 E N -1.386 118.786 120.200 -0.047 0.000 2.502 24 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 24 E C 1.354 177.910 176.600 -0.073 0.000 1.062 24 E CA 0.636 57.010 56.400 -0.044 0.000 0.867 24 E CB -0.537 29.140 29.700 -0.037 0.000 0.888 24 E HN 0.237 nan 8.360 nan 0.000 0.510 25 G N 1.116 109.871 108.800 -0.076 0.000 2.132 25 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 25 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 25 G C 0.164 175.009 174.900 -0.092 0.000 0.989 25 G CA 0.160 45.217 45.100 -0.070 0.000 0.676 25 G HN 0.193 nan 8.290 nan 0.000 0.522 26 L N 0.567 121.695 121.223 -0.158 0.000 2.344 26 L HA 0.620 4.959 4.340 -0.000 0.000 0.272 26 L C 1.693 178.445 176.870 -0.196 0.000 1.035 26 L CA -0.221 54.471 54.840 -0.247 0.000 0.807 26 L CB 1.773 43.501 42.059 -0.551 0.000 1.237 26 L HN 0.236 nan 8.230 nan 0.000 0.442 27 S N -0.642 115.001 115.700 -0.096 0.000 2.575 27 S HA 0.114 4.584 4.470 -0.000 0.000 0.215 27 S C -0.086 174.549 174.600 0.058 0.000 0.966 27 S CA -0.262 57.947 58.200 0.015 0.000 0.911 27 S CB -0.260 63.007 63.200 0.112 0.000 0.780 27 S HN 0.545 nan 8.310 nan 0.000 0.514 28 Y N -1.266 119.018 120.300 -0.027 0.000 2.634 28 Y HA 0.872 5.422 4.550 -0.000 0.000 0.340 28 Y C -0.309 175.573 175.900 -0.031 0.000 1.058 28 Y CA -2.199 55.886 58.100 -0.026 0.000 1.081 28 Y CB 0.316 38.762 38.460 -0.024 0.000 1.295 28 Y HN 0.079 nan 8.280 nan 0.000 0.487 29 c N -0.047 118.557 118.600 0.006 0.000 3.017 29 c HA 1.003 5.573 4.570 -0.000 0.000 0.380 29 c C 0.863 174.977 174.090 0.039 0.000 1.583 29 c CA -0.131 56.172 56.329 -0.044 0.000 1.616 29 c CB 0.968 43.456 42.510 -0.038 0.000 2.145 29 c HN 1.580 nan 8.230 nan 0.000 0.466 30 G N -0.053 108.751 108.800 0.006 0.000 2.632 30 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.224 30 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.224 30 G C 0.352 175.266 174.900 0.023 0.000 1.341 30 G CA -0.054 45.059 45.100 0.022 0.000 0.880 30 G HN 1.102 nan 8.290 nan 0.000 0.566 31 V N 1.240 121.170 119.914 0.027 0.000 2.282 31 V HA -0.219 3.900 4.120 -0.000 0.000 0.249 31 V C 3.325 179.444 176.094 0.040 0.000 1.057 31 V CA 3.901 66.213 62.300 0.022 0.000 1.032 31 V CB -1.107 30.728 31.823 0.020 0.000 0.645 31 V HN 1.638 nan 8.190 nan 0.000 0.447 32 S N 0.907 116.658 115.700 0.085 0.000 2.399 32 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 32 S C 2.067 176.784 174.600 0.196 0.000 1.022 32 S CA 1.287 59.562 58.200 0.126 0.000 0.983 32 S CB -0.510 62.753 63.200 0.104 0.000 0.803 32 S HN 0.595 nan 8.310 nan 0.000 0.480 33 A N 1.842 124.770 122.820 0.180 0.000 1.898 33 A HA 0.034 4.353 4.320 -0.000 0.000 0.216 33 A C 2.469 180.005 177.584 -0.079 0.000 1.181 33 A CA 1.712 53.724 52.037 -0.043 0.000 0.620 33 A CB -1.272 17.590 19.000 -0.231 0.000 0.819 33 A HN 0.534 nan 8.150 nan 0.000 0.442 34 S N 0.025 115.689 115.700 -0.060 0.000 2.365 34 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 34 S C 1.969 176.482 174.600 -0.145 0.000 1.039 34 S CA 1.809 59.957 58.200 -0.087 0.000 1.033 34 S CB -0.284 62.877 63.200 -0.066 0.000 0.887 34 S HN 0.637 nan 8.310 nan 0.000 0.447 35 K N 0.824 121.149 120.400 -0.125 0.000 2.097 35 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 35 K C 2.201 178.551 176.600 -0.417 0.000 1.050 35 K CA 1.114 57.253 56.287 -0.247 0.000 0.938 35 K CB -0.160 32.310 32.500 -0.050 0.000 0.718 35 K HN 0.066 nan 8.250 nan 0.000 0.442 36 K N 1.999 122.276 120.400 -0.205 0.000 2.026 36 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 36 K C 1.768 178.234 176.600 -0.224 0.000 1.048 36 K CA 1.295 57.479 56.287 -0.171 0.000 0.929 36 K CB -0.359 32.142 32.500 0.002 0.000 0.713 36 K HN 0.078 nan 8.250 nan 0.000 0.439 37 I N 0.583 121.045 120.570 -0.180 0.000 2.179 37 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 37 I C 2.323 178.352 176.117 -0.147 0.000 1.088 37 I CA 1.277 62.508 61.300 -0.115 0.000 1.357 37 I CB -0.524 37.453 38.000 -0.038 0.000 1.051 37 I HN 0.247 nan 8.210 nan 0.000 0.409 38 A N 0.451 123.088 122.820 -0.306 0.000 1.883 38 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 38 A C 2.355 179.593 177.584 -0.575 0.000 1.186 38 A CA 2.206 53.970 52.037 -0.454 0.000 0.624 38 A CB -0.746 17.751 19.000 -0.838 0.000 0.822 38 A HN 0.549 nan 8.150 nan 0.000 0.444 39 E N -0.384 119.270 120.200 -0.911 0.000 2.077 39 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 39 E C 2.199 178.680 176.600 -0.198 0.000 0.989 39 E CA 1.048 57.073 56.400 -0.626 0.000 0.800 39 E CB -0.138 29.241 29.700 -0.536 0.000 0.746 39 E HN 0.590 nan 8.360 nan 0.000 0.452 40 R N 0.150 120.557 120.500 -0.155 0.000 2.159 40 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 40 R C 1.126 177.417 176.300 -0.015 0.000 1.131 40 R CA 1.454 57.510 56.100 -0.073 0.000 0.982 40 R CB 0.062 30.308 30.300 -0.091 0.000 0.868 40 R HN 0.207 nan 8.270 nan 0.000 0.453 41 D N -0.260 120.163 120.400 0.038 0.000 2.349 41 D HA -0.035 4.605 4.640 -0.000 0.000 0.214 41 D C 1.456 177.858 176.300 0.169 0.000 1.063 41 D CA 0.097 54.173 54.000 0.127 0.000 0.847 41 D CB 0.222 41.155 40.800 0.222 0.000 0.933 41 D HN 0.040 nan 8.370 nan 0.000 0.513 42 L N 1.093 122.430 121.223 0.190 0.000 2.042 42 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 42 L C 1.945 178.923 176.870 0.180 0.000 1.076 42 L CA 1.814 56.811 54.840 0.262 0.000 0.749 42 L CB -0.344 41.867 42.059 0.253 0.000 0.893 42 L HN -0.101 nan 8.230 nan 0.000 0.432 43 Q N -0.329 119.541 119.800 0.118 0.000 2.084 43 Q HA -0.109 4.230 4.340 -0.000 0.000 0.202 43 Q C 2.324 178.355 176.000 0.051 0.000 0.978 43 Q CA 1.714 57.564 55.803 0.079 0.000 0.844 43 Q CB -0.773 27.997 28.738 0.053 0.000 0.898 43 Q HN 0.664 nan 8.270 nan 0.000 0.426 44 A N 0.600 123.460 122.820 0.067 0.000 1.898 44 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 44 A C 2.161 179.786 177.584 0.067 0.000 1.181 44 A CA 1.596 53.670 52.037 0.062 0.000 0.620 44 A CB -0.435 18.637 19.000 0.120 0.000 0.819 44 A HN 0.288 nan 8.150 nan 0.000 0.442 45 M N 0.335 120.008 119.600 0.121 0.000 2.108 45 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 45 M C 1.104 177.499 176.300 0.157 0.000 1.066 45 M CA 1.941 57.328 55.300 0.144 0.000 1.107 45 M CB -0.566 32.021 32.600 -0.023 0.000 1.356 45 M HN 0.364 nan 8.290 nan 0.000 0.406 46 D N -0.390 120.089 120.400 0.132 0.000 2.271 46 D HA -0.163 4.477 4.640 -0.000 0.000 0.207 46 D C 1.944 178.196 176.300 -0.079 0.000 0.983 46 D CA 0.969 55.019 54.000 0.083 0.000 0.878 46 D CB -0.315 40.535 40.800 0.083 0.000 0.920 46 D HN 0.492 nan 8.370 nan 0.000 0.479 47 R N -0.432 119.917 120.500 -0.251 0.000 2.193 47 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 47 R C 0.984 176.915 176.300 -0.616 0.000 1.110 47 R CA 0.848 56.629 56.100 -0.531 0.000 0.988 47 R CB -0.143 29.623 30.300 -0.890 0.000 0.871 47 R HN 0.360 nan 8.270 nan 0.000 0.458 48 Y N -0.238 120.057 120.300 -0.009 0.000 2.557 48 Y HA 0.225 4.774 4.550 -0.001 0.000 0.247 48 Y C 1.742 177.637 175.900 -0.009 0.000 1.164 48 Y CA -0.782 57.300 58.100 -0.029 0.000 1.218 48 Y CB 0.106 38.540 38.460 -0.043 0.000 1.210 48 Y HN -0.127 nan 8.280 nan 0.000 0.529 49 K N 0.992 121.435 120.400 0.071 0.000 2.059 49 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 49 K C 1.928 178.485 176.600 -0.071 0.000 1.050 49 K CA 2.461 58.723 56.287 -0.042 0.000 0.927 49 K CB -0.159 32.201 32.500 -0.233 0.000 0.714 49 K HN 0.448 nan 8.250 nan 0.000 0.447 50 T N 0.094 114.617 114.554 -0.051 0.000 2.746 50 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 50 T C 1.960 176.652 174.700 -0.012 0.000 1.039 50 T CA 1.413 63.487 62.100 -0.043 0.000 1.142 50 T CB -0.522 68.323 68.868 -0.038 0.000 0.866 50 T HN 0.405 nan 8.240 nan 0.000 0.444 51 I N 0.688 121.270 120.570 0.019 0.000 2.252 51 I HA -0.067 4.102 4.170 -0.000 0.000 0.245 51 I C 2.330 178.461 176.117 0.023 0.000 1.102 51 I CA 1.388 62.702 61.300 0.024 0.000 1.385 51 I CB -0.199 37.824 38.000 0.038 0.000 1.064 51 I HN 0.224 nan 8.210 nan 0.000 0.414 52 I N 1.198 121.798 120.570 0.051 0.000 2.163 52 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 52 I C 2.506 178.650 176.117 0.046 0.000 1.085 52 I CA 1.601 62.937 61.300 0.061 0.000 1.347 52 I CB -0.380 37.704 38.000 0.140 0.000 1.044 52 I HN 0.188 nan 8.210 nan 0.000 0.408 53 K N 0.570 120.982 120.400 0.020 0.000 2.097 53 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 53 K C 2.175 178.778 176.600 0.005 0.000 1.050 53 K CA 1.054 57.344 56.287 0.005 0.000 0.938 53 K CB -0.101 32.373 32.500 -0.043 0.000 0.718 53 K HN 0.174 nan 8.250 nan 0.000 0.442 54 K N 1.015 121.415 120.400 -0.000 0.000 2.026 54 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 54 K C 1.923 178.527 176.600 0.006 0.000 1.048 54 K CA 1.308 57.595 56.287 0.000 0.000 0.929 54 K CB 0.021 32.519 32.500 -0.003 0.000 0.713 54 K HN -0.075 nan 8.250 nan 0.000 0.439 55 V N 0.742 120.659 119.914 0.004 0.000 2.343 55 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 55 V C 2.426 178.529 176.094 0.014 0.000 1.051 55 V CA 2.114 64.415 62.300 0.001 0.000 1.036 55 V CB -0.914 30.900 31.823 -0.014 0.000 0.654 55 V HN 0.619 nan 8.190 nan 0.000 0.451 56 G N -0.435 108.380 108.800 0.024 0.000 2.421 56 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 56 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 56 G C 1.505 176.434 174.900 0.047 0.000 1.171 56 G CA 1.096 46.221 45.100 0.042 0.000 0.775 56 G HN 0.525 nan 8.290 nan 0.000 0.543 57 E N 0.410 120.630 120.200 0.034 0.000 2.077 57 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 57 E C 2.327 178.945 176.600 0.030 0.000 0.989 57 E CA 1.363 57.780 56.400 0.029 0.000 0.800 57 E CB -0.200 29.509 29.700 0.016 0.000 0.746 57 E HN 0.472 nan 8.360 nan 0.000 0.452 58 K N -0.322 120.094 120.400 0.026 0.000 2.057 58 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 58 K C 1.580 178.204 176.600 0.041 0.000 1.049 58 K CA 1.323 57.625 56.287 0.025 0.000 0.931 58 K CB -0.037 32.472 32.500 0.016 0.000 0.714 58 K HN 0.213 nan 8.250 nan 0.000 0.440 59 L N -0.194 121.062 121.223 0.055 0.000 2.607 59 L HA 0.077 4.416 4.340 -0.000 0.000 0.228 59 L C 0.595 177.564 176.870 0.164 0.000 1.123 59 L CA -0.375 54.519 54.840 0.090 0.000 0.890 59 L CB 0.215 42.310 42.059 0.060 0.000 1.103 59 L HN 0.384 nan 8.230 nan 0.000 0.468 60 c N 0.992 119.666 118.600 0.122 0.000 4.300 60 c HA -0.150 4.420 4.570 -0.000 0.000 0.304 60 c C 0.267 174.498 174.090 0.235 0.000 1.367 60 c CA 0.067 56.472 56.329 0.128 0.000 2.032 60 c CB -2.086 40.460 42.510 0.059 0.000 1.285 60 c HN 0.342 nan 8.230 nan 0.000 0.737 61 V N 1.673 121.702 119.914 0.191 0.000 2.876 61 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 61 V C 0.197 176.360 176.094 0.116 0.000 1.085 61 V CA -0.467 61.949 62.300 0.194 0.000 0.945 61 V CB 2.067 33.976 31.823 0.144 0.000 1.017 61 V HN 0.475 nan 8.190 nan 0.000 0.428 62 E N 6.740 127.007 120.200 0.111 0.000 2.417 62 E HA 0.118 4.467 4.350 -0.000 0.000 0.261 62 E C -1.784 174.869 176.600 0.088 0.000 1.000 62 E CA -1.216 55.240 56.400 0.095 0.000 0.919 62 E CB 1.088 30.846 29.700 0.096 0.000 0.955 62 E HN 0.520 nan 8.360 nan 0.000 0.455 63 P HA -0.224 nan 4.420 nan 0.000 0.216 63 P C 1.005 178.395 177.300 0.150 0.000 1.150 63 P CA 1.331 64.509 63.100 0.130 0.000 0.837 63 P CB 0.180 31.975 31.700 0.158 0.000 0.786 64 A N -0.639 122.285 122.820 0.172 0.000 1.972 64 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 64 A C 2.333 179.965 177.584 0.080 0.000 1.169 64 A CA 1.688 53.813 52.037 0.147 0.000 0.635 64 A CB -1.681 17.427 19.000 0.180 0.000 0.810 64 A HN 0.052 nan 8.150 nan 0.000 0.446 65 V N 0.248 120.198 119.914 0.061 0.000 2.307 65 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 65 V C 2.413 178.485 176.094 -0.036 0.000 1.045 65 V CA 2.025 64.337 62.300 0.020 0.000 1.024 65 V CB -0.679 31.159 31.823 0.024 0.000 0.651 65 V HN 0.596 nan 8.190 nan 0.000 0.449 66 I N 0.634 121.182 120.570 -0.037 0.000 2.163 66 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 66 I C 2.709 178.760 176.117 -0.110 0.000 1.085 66 I CA 1.644 62.899 61.300 -0.076 0.000 1.347 66 I CB -0.729 37.245 38.000 -0.042 0.000 1.044 66 I HN 0.285 nan 8.210 nan 0.000 0.408 67 A N 1.104 123.830 122.820 -0.157 0.000 1.908 67 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 67 A C 2.461 179.877 177.584 -0.281 0.000 1.181 67 A CA 2.075 53.867 52.037 -0.409 0.000 0.627 67 A CB -1.528 16.888 19.000 -0.973 0.000 0.818 67 A HN 0.483 nan 8.150 nan 0.000 0.445 68 G N -0.157 108.619 108.800 -0.041 0.000 2.418 68 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.217 68 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.217 68 G C 1.536 176.407 174.900 -0.048 0.000 1.158 68 G CA 1.113 46.255 45.100 0.069 0.000 0.771 68 G HN 0.481 nan 8.290 nan 0.000 0.545 69 I N 0.565 121.077 120.570 -0.097 0.000 2.179 69 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 69 I C 2.672 178.755 176.117 -0.056 0.000 1.088 69 I CA 0.768 62.004 61.300 -0.107 0.000 1.357 69 I CB -0.184 37.694 38.000 -0.202 0.000 1.051 69 I HN 0.156 nan 8.210 nan 0.000 0.409 70 I N -0.107 120.420 120.570 -0.072 0.000 2.151 70 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 70 I C 2.793 178.887 176.117 -0.039 0.000 1.080 70 I CA 1.698 62.968 61.300 -0.049 0.000 1.339 70 I CB -0.493 37.463 38.000 -0.073 0.000 1.039 70 I HN 0.245 nan 8.210 nan 0.000 0.409 71 S N 0.661 116.337 115.700 -0.040 0.000 2.359 71 S HA -0.271 4.198 4.470 -0.000 0.000 0.224 71 S C 2.226 176.734 174.600 -0.153 0.000 1.035 71 S CA 1.895 60.097 58.200 0.003 0.000 1.018 71 S CB -0.211 63.083 63.200 0.156 0.000 0.876 71 S HN 0.294 nan 8.310 nan 0.000 0.448 72 R N 1.215 121.635 120.500 -0.133 0.000 2.075 72 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 72 R C 2.214 178.428 176.300 -0.142 0.000 1.126 72 R CA 1.887 57.877 56.100 -0.183 0.000 0.963 72 R CB -0.691 29.477 30.300 -0.219 0.000 0.858 72 R HN 0.374 nan 8.270 nan 0.000 0.435 73 E N -0.344 119.836 120.200 -0.033 0.000 2.072 73 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 73 E C 1.184 177.776 176.600 -0.013 0.000 0.982 73 E CA 1.715 58.141 56.400 0.043 0.000 0.803 73 E CB 0.119 29.898 29.700 0.132 0.000 0.755 73 E HN 0.506 nan 8.360 nan 0.000 0.453 74 S N -1.532 114.145 115.700 -0.039 0.000 2.893 74 S HA 0.077 4.547 4.470 -0.000 0.000 0.258 74 S C 0.057 174.711 174.600 0.090 0.000 1.034 74 S CA -0.429 57.776 58.200 0.008 0.000 1.167 74 S CB 0.081 63.300 63.200 0.031 0.000 1.137 74 S HN 0.163 nan 8.310 nan 0.000 0.650 75 H N 2.081 121.182 119.070 0.051 0.000 2.756 75 H HA -0.197 4.359 4.556 -0.000 0.000 0.315 75 H C 1.055 176.431 175.328 0.080 0.000 1.210 75 H CA 0.791 56.872 56.048 0.054 0.000 1.150 75 H CB -1.985 27.803 29.762 0.043 0.000 1.463 75 H HN 1.478 nan 8.280 nan 0.000 0.427 76 A N -1.753 121.167 122.820 0.167 0.000 2.822 76 A HA -0.089 4.230 4.320 -0.000 0.000 0.287 76 A C 2.086 179.835 177.584 0.276 0.000 1.479 76 A CA 2.005 54.160 52.037 0.196 0.000 0.779 76 A CB -1.747 17.384 19.000 0.219 0.000 1.022 76 A HN 2.155 nan 8.150 nan 0.000 0.532 77 G N -1.885 107.054 108.800 0.231 0.000 2.217 77 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.246 77 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.246 77 G C 0.845 175.836 174.900 0.151 0.000 0.990 77 G CA 1.100 46.371 45.100 0.285 0.000 0.627 77 G HN 1.084 nan 8.290 nan 0.000 0.522 78 K N 0.271 120.769 120.400 0.163 0.000 2.152 78 K HA 0.075 4.394 4.320 -0.000 0.000 0.206 78 K C 2.326 178.961 176.600 0.058 0.000 1.048 78 K CA 1.851 58.200 56.287 0.103 0.000 0.933 78 K CB -0.106 32.450 32.500 0.094 0.000 0.721 78 K HN 1.006 nan 8.250 nan 0.000 0.447 79 V N -1.456 118.504 119.914 0.077 0.000 3.342 79 V HA 0.306 4.425 4.120 -0.000 0.000 0.322 79 V C 0.110 176.201 176.094 -0.005 0.000 1.370 79 V CA -0.369 61.963 62.300 0.053 0.000 1.170 79 V CB -0.692 31.197 31.823 0.111 0.000 1.101 79 V HN -0.018 nan 8.190 nan 0.000 0.442 80 L N 0.615 121.790 121.223 -0.079 0.000 2.352 80 L HA 0.699 5.038 4.340 -0.000 0.000 0.269 80 L C 0.059 176.797 176.870 -0.221 0.000 1.034 80 L CA -0.715 54.017 54.840 -0.179 0.000 0.806 80 L CB 1.676 43.513 42.059 -0.370 0.000 1.244 80 L HN -0.031 nan 8.230 nan 0.000 0.447 81 K N 2.009 122.299 120.400 -0.183 0.000 2.572 81 K HA 0.269 4.589 4.320 -0.000 0.000 0.244 81 K C -0.587 175.922 176.600 -0.151 0.000 0.965 81 K CA -0.349 55.860 56.287 -0.131 0.000 0.943 81 K CB 1.094 33.587 32.500 -0.012 0.000 1.154 81 K HN 0.613 nan 8.250 nan 0.000 0.447 82 N N 1.428 119.921 118.700 -0.345 0.000 2.735 82 N HA -0.278 4.461 4.740 -0.000 0.000 0.248 82 N C 0.600 175.702 175.510 -0.680 0.000 1.083 82 N CA 0.639 53.460 53.050 -0.381 0.000 0.703 82 N CB -0.522 37.964 38.487 -0.001 0.000 1.005 82 N HN 1.017 nan 8.380 nan 0.000 0.550 83 G N -2.288 105.799 108.800 -1.187 0.000 2.199 83 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 83 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 83 G C -0.123 174.249 174.900 -0.880 0.000 0.982 83 G CA 0.300 44.678 45.100 -1.203 0.000 0.632 83 G HN 0.399 nan 8.290 nan 0.000 0.529 84 W N 0.993 122.153 121.300 -0.233 0.000 2.438 84 W HA 0.637 5.296 4.660 -0.001 0.000 0.324 84 W C 0.980 177.451 176.519 -0.079 0.000 1.119 84 W CA -0.169 57.138 57.345 -0.062 0.000 1.221 84 W CB 1.184 30.646 29.460 0.003 0.000 1.253 84 W HN 0.391 nan 8.180 nan 0.000 0.555 85 G N 1.075 110.021 108.800 0.243 0.000 2.616 85 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.268 85 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.268 85 G C 0.392 175.378 174.900 0.144 0.000 1.213 85 G CA -0.406 44.779 45.100 0.142 0.000 0.926 85 G HN 0.541 nan 8.290 nan 0.000 0.523 86 D N -0.325 120.128 120.400 0.088 0.000 2.309 86 D HA -0.062 4.577 4.640 -0.000 0.000 0.212 86 D C 2.187 178.517 176.300 0.051 0.000 0.968 86 D CA 0.814 54.851 54.000 0.063 0.000 0.882 86 D CB 0.213 41.041 40.800 0.046 0.000 0.918 86 D HN 0.241 nan 8.370 nan 0.000 0.503 87 R N -0.903 119.634 120.500 0.062 0.000 2.362 87 R HA 0.286 4.625 4.340 -0.000 0.000 0.227 87 R C 1.347 177.662 176.300 0.026 0.000 0.905 87 R CA 0.541 56.663 56.100 0.036 0.000 1.067 87 R CB 0.485 30.805 30.300 0.033 0.000 1.078 87 R HN 0.117 nan 8.270 nan 0.000 0.516 88 G N 0.398 109.239 108.800 0.068 0.000 2.162 88 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 88 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 88 G C 0.652 175.593 174.900 0.069 0.000 0.976 88 G CA 0.630 45.727 45.100 -0.006 0.000 0.655 88 G HN 0.337 nan 8.290 nan 0.000 0.533 89 N N 0.459 119.274 118.700 0.193 0.000 2.439 89 N HA 0.130 4.870 4.740 -0.000 0.000 0.176 89 N C 1.470 177.226 175.510 0.409 0.000 1.029 89 N CA 1.058 54.251 53.050 0.238 0.000 0.886 89 N CB -0.018 38.546 38.487 0.128 0.000 1.057 89 N HN 0.595 nan 8.380 nan 0.000 0.437 90 G N 0.302 109.320 108.800 0.363 0.000 2.372 90 G HA2 0.432 4.392 3.960 -0.000 0.000 0.283 90 G HA3 0.432 4.392 3.960 -0.000 0.000 0.283 90 G C -1.361 173.702 174.900 0.272 0.000 1.177 90 G CA -0.198 45.079 45.100 0.294 0.000 0.842 90 G HN 0.067 nan 8.290 nan 0.000 0.503 91 F N 2.093 121.994 119.950 -0.083 0.000 2.520 91 F HA 0.683 5.210 4.527 -0.000 0.000 0.322 91 F C 0.473 176.079 175.800 -0.324 0.000 1.103 91 F CA 0.445 58.150 58.000 -0.492 0.000 0.926 91 F CB 1.810 40.401 39.000 -0.682 0.000 1.154 91 F HN 1.213 nan 8.300 nan 0.000 0.453 92 G N 4.653 112.705 108.800 -1.247 0.000 2.707 92 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.686 92 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.686 92 G C 0.275 174.897 174.900 -0.463 0.000 1.315 92 G CA -0.450 43.913 45.100 -1.228 0.000 0.832 92 G HN 0.932 nan 8.290 nan 0.000 0.573 93 L N -0.223 120.786 121.223 -0.356 0.000 2.129 93 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 93 L C 2.919 179.849 176.870 0.100 0.000 1.087 93 L CA 2.175 56.983 54.840 -0.053 0.000 0.757 93 L CB -0.276 41.693 42.059 -0.151 0.000 0.896 93 L HN 0.630 nan 8.230 nan 0.000 0.434 94 M N -1.526 118.285 119.600 0.351 0.000 2.428 94 M HA 0.057 4.537 4.480 -0.000 0.000 0.239 94 M C -0.086 176.395 176.300 0.301 0.000 1.121 94 M CA 0.089 55.550 55.300 0.269 0.000 1.019 94 M CB 0.610 33.302 32.600 0.155 0.000 1.485 94 M HN 0.111 nan 8.290 nan 0.000 0.484 95 Q N 0.562 120.504 119.800 0.237 0.000 2.460 95 Q HA -0.125 4.215 4.340 -0.000 0.000 0.311 95 Q C -0.756 175.377 176.000 0.221 0.000 1.396 95 Q CA 0.377 56.290 55.803 0.183 0.000 0.838 95 Q CB -2.212 26.610 28.738 0.139 0.000 1.140 95 Q HN 0.305 nan 8.270 nan 0.000 0.415 96 V N 1.418 121.505 119.914 0.288 0.000 2.540 96 V HA -0.018 4.102 4.120 -0.000 0.000 0.297 96 V C 0.905 177.140 176.094 0.236 0.000 1.024 96 V CA 0.220 62.657 62.300 0.227 0.000 1.105 96 V CB 0.971 32.944 31.823 0.250 0.000 0.938 96 V HN 0.255 nan 8.190 nan 0.000 0.482 97 D N 4.824 125.345 120.400 0.201 0.000 2.336 97 D HA 0.080 4.720 4.640 -0.000 0.000 0.249 97 D C 1.283 177.708 176.300 0.208 0.000 1.213 97 D CA -0.346 53.770 54.000 0.194 0.000 0.870 97 D CB 1.108 41.979 40.800 0.119 0.000 1.076 97 D HN 0.708 nan 8.370 nan 0.000 0.483 98 K N 3.839 124.381 120.400 0.238 0.000 2.211 98 K HA -0.168 4.151 4.320 -0.000 0.000 0.204 98 K C 1.265 177.929 176.600 0.108 0.000 1.047 98 K CA 0.869 57.279 56.287 0.206 0.000 0.935 98 K CB 0.068 32.737 32.500 0.283 0.000 0.728 98 K HN 0.278 nan 8.250 nan 0.000 0.452 99 R N 0.531 121.078 120.500 0.079 0.000 2.189 99 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 99 R C 1.718 178.001 176.300 -0.028 0.000 1.092 99 R CA 1.366 57.477 56.100 0.019 0.000 0.989 99 R CB 0.042 30.349 30.300 0.010 0.000 0.876 99 R HN 0.227 nan 8.270 nan 0.000 0.457 100 S N -1.098 114.574 115.700 -0.048 0.000 2.514 100 S HA 0.152 4.622 4.470 -0.000 0.000 0.223 100 S C 0.087 174.399 174.600 -0.479 0.000 1.046 100 S CA -0.009 58.045 58.200 -0.244 0.000 0.914 100 S CB 0.435 63.467 63.200 -0.280 0.000 0.807 100 S HN 0.280 nan 8.310 nan 0.000 0.497 101 H N 0.921 120.003 119.070 0.021 0.000 2.856 101 H HA 0.324 4.879 4.556 -0.001 0.000 0.355 101 H C -0.868 174.479 175.328 0.031 0.000 1.079 101 H CA -0.643 55.415 56.048 0.017 0.000 1.240 101 H CB 1.267 31.040 29.762 0.018 0.000 1.701 101 H HN -0.026 nan 8.280 nan 0.000 0.527 102 K N 3.528 124.004 120.400 0.127 0.000 2.379 102 K HA 0.165 4.485 4.320 -0.000 0.000 0.284 102 K C -2.528 174.113 176.600 0.069 0.000 1.044 102 K CA -1.428 54.904 56.287 0.075 0.000 0.974 102 K CB 0.410 32.933 32.500 0.039 0.000 0.962 102 K HN 0.307 nan 8.250 nan 0.000 0.474 103 P HA 0.122 nan 4.420 nan 0.000 0.276 103 P C -1.092 176.162 177.300 -0.078 0.000 1.235 103 P CA -0.115 62.962 63.100 -0.039 0.000 0.772 103 P CB 0.798 32.343 31.700 -0.259 0.000 0.871 104 Q N 1.545 121.366 119.800 0.034 0.000 2.266 104 Q HA 0.607 4.947 4.340 -0.000 0.000 0.261 104 Q C 0.482 176.565 176.000 0.139 0.000 0.985 104 Q CA -0.637 55.194 55.803 0.047 0.000 0.873 104 Q CB 1.829 30.598 28.738 0.051 0.000 1.306 104 Q HN 0.727 nan 8.270 nan 0.000 0.447 105 G N 0.958 109.823 108.800 0.108 0.000 2.782 105 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 105 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 105 G C -0.161 174.886 174.900 0.246 0.000 1.372 105 G CA -0.441 44.749 45.100 0.149 0.000 0.862 105 G HN 0.771 nan 8.290 nan 0.000 0.547 106 T N -1.175 113.489 114.554 0.184 0.000 2.868 106 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 106 T C 1.621 176.354 174.700 0.056 0.000 1.028 106 T CA 0.667 62.871 62.100 0.175 0.000 1.059 106 T CB 1.039 69.913 68.868 0.011 0.000 0.991 106 T HN 1.624 nan 8.240 nan 0.000 0.531 107 W N 2.463 123.631 121.300 -0.220 0.000 2.465 107 W HA -0.026 4.635 4.660 0.001 0.000 0.268 107 W C 0.248 176.356 176.519 -0.684 0.000 1.242 107 W CA 0.855 57.685 57.345 -0.858 0.000 1.248 107 W CB -0.890 27.895 29.460 -1.127 0.000 1.118 107 W HN 0.756 nan 8.180 nan 0.000 0.587 108 N N 0.450 118.421 118.700 -1.215 0.000 2.365 108 N HA 0.269 5.009 4.740 -0.000 0.000 0.257 108 N C 0.026 175.167 175.510 -0.616 0.000 1.287 108 N CA 0.121 52.458 53.050 -1.189 0.000 0.882 108 N CB -0.057 37.265 38.487 -1.942 0.000 1.250 108 N HN 0.021 nan 8.380 nan 0.000 0.507 109 G N -0.318 108.288 108.800 -0.324 0.000 2.667 109 G HA2 0.270 4.229 3.960 -0.000 0.000 0.310 109 G HA3 0.270 4.229 3.960 -0.000 0.000 0.310 109 G C 0.202 175.071 174.900 -0.051 0.000 1.259 109 G CA -0.587 44.429 45.100 -0.140 0.000 1.019 109 G HN 0.148 nan 8.290 nan 0.000 0.496 110 E N -1.009 119.173 120.200 -0.030 0.000 2.160 110 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 110 E C 2.320 178.913 176.600 -0.012 0.000 0.991 110 E CA 1.162 57.551 56.400 -0.019 0.000 0.810 110 E CB 0.009 29.701 29.700 -0.012 0.000 0.742 110 E HN 0.208 nan 8.360 nan 0.000 0.466 111 V N 0.483 120.405 119.914 0.013 0.000 2.295 111 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 111 V C 2.310 178.422 176.094 0.030 0.000 1.049 111 V CA 2.300 64.615 62.300 0.025 0.000 1.024 111 V CB -0.760 31.089 31.823 0.043 0.000 0.648 111 V HN 0.467 nan 8.190 nan 0.000 0.447 112 H N 0.340 119.409 119.070 -0.001 0.000 2.293 112 H HA -0.134 4.422 4.556 0.000 0.000 0.300 112 H C 2.060 177.375 175.328 -0.021 0.000 1.082 112 H CA 2.317 58.373 56.048 0.013 0.000 1.308 112 H CB -0.300 29.458 29.762 -0.006 0.000 1.375 112 H HN 0.359 nan 8.280 nan 0.000 0.495 113 I N 0.051 120.447 120.570 -0.290 0.000 2.264 113 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 113 I C 2.225 178.214 176.117 -0.214 0.000 1.111 113 I CA 1.601 62.733 61.300 -0.280 0.000 1.382 113 I CB -0.474 37.459 38.000 -0.112 0.000 1.060 113 I HN 0.379 nan 8.210 nan 0.000 0.418 114 T N -0.019 114.453 114.554 -0.135 0.000 2.684 114 T HA -0.293 4.056 4.350 -0.000 0.000 0.267 114 T C 1.852 176.486 174.700 -0.110 0.000 1.036 114 T CA 1.681 63.727 62.100 -0.091 0.000 1.148 114 T CB -0.305 68.533 68.868 -0.049 0.000 0.863 114 T HN 0.430 nan 8.240 nan 0.000 0.436 115 Q N 0.390 120.111 119.800 -0.133 0.000 2.020 115 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 115 Q C 2.606 178.514 176.000 -0.152 0.000 0.982 115 Q CA 1.810 57.538 55.803 -0.125 0.000 0.838 115 Q CB -0.616 28.071 28.738 -0.084 0.000 0.899 115 Q HN 0.568 nan 8.270 nan 0.000 0.423 116 G N -0.479 108.185 108.800 -0.227 0.000 2.440 116 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 116 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 116 G C 1.362 176.248 174.900 -0.023 0.000 1.154 116 G CA 1.321 46.359 45.100 -0.102 0.000 0.767 116 G HN 0.395 nan 8.290 nan 0.000 0.552 117 T N 0.762 115.259 114.554 -0.096 0.000 2.821 117 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 117 T C 2.624 177.288 174.700 -0.061 0.000 1.046 117 T CA 1.669 63.722 62.100 -0.078 0.000 1.139 117 T CB -0.386 68.434 68.868 -0.079 0.000 0.871 117 T HN 0.280 nan 8.240 nan 0.000 0.454 118 T N 2.046 116.559 114.554 -0.069 0.000 2.788 118 T HA 0.048 4.397 4.350 -0.000 0.000 0.268 118 T C 1.950 176.598 174.700 -0.087 0.000 1.044 118 T CA 0.811 62.865 62.100 -0.076 0.000 1.139 118 T CB -0.362 68.463 68.868 -0.072 0.000 0.867 118 T HN 0.321 nan 8.240 nan 0.000 0.454 119 I N 0.676 121.199 120.570 -0.079 0.000 2.226 119 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 119 I C 2.282 178.441 176.117 0.071 0.000 1.100 119 I CA 0.832 62.069 61.300 -0.106 0.000 1.374 119 I CB -0.346 37.557 38.000 -0.160 0.000 1.057 119 I HN 0.175 nan 8.210 nan 0.000 0.413 120 L N 1.065 122.436 121.223 0.248 0.000 1.989 120 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 120 L C 2.368 179.294 176.870 0.093 0.000 1.071 120 L CA 1.961 56.983 54.840 0.304 0.000 0.749 120 L CB -0.473 41.611 42.059 0.041 0.000 0.890 120 L HN 0.116 nan 8.230 nan 0.000 0.431 121 I N 0.039 120.553 120.570 -0.093 0.000 2.248 121 I HA -0.371 3.798 4.170 -0.000 0.000 0.248 121 I C 2.071 178.094 176.117 -0.156 0.000 1.107 121 I CA 2.005 63.141 61.300 -0.273 0.000 1.373 121 I CB -0.608 37.191 38.000 -0.335 0.000 1.055 121 I HN 0.472 nan 8.210 nan 0.000 0.418 122 N N 0.180 118.805 118.700 -0.125 0.000 2.223 122 N HA -0.178 4.561 4.740 -0.000 0.000 0.185 122 N C 1.736 177.182 175.510 -0.106 0.000 1.016 122 N CA 1.003 53.961 53.050 -0.153 0.000 0.863 122 N CB -0.127 38.207 38.487 -0.254 0.000 0.983 122 N HN 0.149 nan 8.380 nan 0.000 0.429 123 F N 1.216 121.177 119.950 0.018 0.000 2.163 123 F HA 0.026 4.552 4.527 -0.000 0.000 0.297 123 F C 2.017 177.846 175.800 0.049 0.000 1.094 123 F CA 0.522 58.550 58.000 0.047 0.000 1.290 123 F CB -0.466 38.589 39.000 0.092 0.000 1.017 123 F HN -0.021 nan 8.300 nan 0.000 0.483 124 I N 0.024 120.715 120.570 0.202 0.000 2.127 124 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 124 I C 2.267 178.467 176.117 0.139 0.000 1.075 124 I CA 1.561 62.940 61.300 0.131 0.000 1.334 124 I CB -0.531 37.462 38.000 -0.012 0.000 1.040 124 I HN 0.040 nan 8.210 nan 0.000 0.405 125 K N 0.136 120.589 120.400 0.088 0.000 2.103 125 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 125 K C 2.101 178.750 176.600 0.080 0.000 1.048 125 K CA 1.926 58.275 56.287 0.102 0.000 0.930 125 K CB -0.359 32.186 32.500 0.074 0.000 0.716 125 K HN 0.320 nan 8.250 nan 0.000 0.444 126 T N 1.474 116.076 114.554 0.081 0.000 2.777 126 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 126 T C 1.737 176.470 174.700 0.054 0.000 1.040 126 T CA 0.881 63.019 62.100 0.063 0.000 1.141 126 T CB -0.048 68.885 68.868 0.108 0.000 0.868 126 T HN 0.046 nan 8.240 nan 0.000 0.444 127 I N 1.705 122.346 120.570 0.119 0.000 2.315 127 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 127 I C 2.493 178.654 176.117 0.074 0.000 1.117 127 I CA 1.283 62.659 61.300 0.127 0.000 1.404 127 I CB -1.283 36.858 38.000 0.236 0.000 1.071 127 I HN 0.389 nan 8.210 nan 0.000 0.419 128 Q N 0.581 120.443 119.800 0.104 0.000 2.135 128 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 128 Q C 2.162 178.171 176.000 0.015 0.000 0.981 128 Q CA 1.504 57.362 55.803 0.093 0.000 0.856 128 Q CB -0.100 28.716 28.738 0.130 0.000 0.902 128 Q HN 0.524 nan 8.270 nan 0.000 0.425 129 K N 0.645 121.036 120.400 -0.016 0.000 2.103 129 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 129 K C 2.017 178.520 176.600 -0.161 0.000 1.052 129 K CA 0.858 57.107 56.287 -0.063 0.000 0.945 129 K CB -0.012 32.461 32.500 -0.044 0.000 0.722 129 K HN 0.003 nan 8.250 nan 0.000 0.443 130 K N 0.150 120.394 120.400 -0.260 0.000 2.148 130 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 130 K C -0.339 175.723 176.600 -0.897 0.000 1.050 130 K CA 0.999 56.946 56.287 -0.566 0.000 0.942 130 K CB 0.269 32.398 32.500 -0.618 0.000 0.724 130 K HN -0.023 nan 8.250 nan 0.000 0.446 131 F N 0.477 120.190 119.950 -0.395 0.000 2.710 131 F HA 0.300 4.826 4.527 -0.000 0.000 0.345 131 F C -2.159 173.419 175.800 -0.369 0.000 1.362 131 F CA -2.261 55.376 58.000 -0.606 0.000 1.175 131 F CB 1.833 39.901 39.000 -1.554 0.000 1.561 131 F HN -0.026 nan 8.300 nan 0.000 0.593 132 P HA -0.057 nan 4.420 nan 0.000 0.242 132 P C 1.263 178.614 177.300 0.084 0.000 1.197 132 P CA 0.873 63.989 63.100 0.026 0.000 0.765 132 P CB 0.180 31.881 31.700 0.001 0.000 0.936 133 S N -3.488 112.282 115.700 0.117 0.000 2.575 133 S HA 0.070 4.539 4.470 -0.000 0.000 0.215 133 S C 0.395 175.180 174.600 0.309 0.000 0.966 133 S CA -0.652 57.654 58.200 0.177 0.000 0.911 133 S CB -0.601 62.703 63.200 0.174 0.000 0.780 133 S HN -0.078 nan 8.310 nan 0.000 0.514 134 W N 3.390 124.732 121.300 0.070 0.000 2.183 134 W HA 0.512 5.172 4.660 -0.001 0.000 0.348 134 W C 1.074 177.592 176.519 -0.001 0.000 1.257 134 W CA -1.327 56.017 57.345 -0.002 0.000 1.324 134 W CB 0.159 29.623 29.460 0.008 0.000 1.144 134 W HN 0.162 nan 8.180 nan 0.000 0.622 135 T N -1.366 113.289 114.554 0.168 0.000 2.828 135 T HA 0.173 4.523 4.350 -0.000 0.000 0.290 135 T C 1.140 175.927 174.700 0.144 0.000 1.019 135 T CA -0.449 61.706 62.100 0.092 0.000 1.031 135 T CB 1.253 70.117 68.868 -0.006 0.000 1.001 135 T HN 0.445 nan 8.240 nan 0.000 0.531 136 K N 0.440 120.909 120.400 0.116 0.000 2.063 136 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 136 K C 1.685 178.379 176.600 0.155 0.000 1.048 136 K CA 2.054 58.425 56.287 0.139 0.000 0.928 136 K CB -0.243 32.315 32.500 0.096 0.000 0.713 136 K HN 0.670 nan 8.250 nan 0.000 0.442 137 D N 0.159 120.622 120.400 0.105 0.000 2.178 137 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 137 D C 1.883 178.261 176.300 0.130 0.000 0.974 137 D CA 1.036 55.098 54.000 0.103 0.000 0.841 137 D CB -0.063 40.770 40.800 0.055 0.000 0.953 137 D HN 0.412 nan 8.370 nan 0.000 0.478 138 Q N 0.417 120.265 119.800 0.081 0.000 2.119 138 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 138 Q C 2.223 178.468 176.000 0.408 0.000 0.972 138 Q CA 0.970 56.817 55.803 0.074 0.000 0.847 138 Q CB -0.043 28.465 28.738 -0.383 0.000 0.903 138 Q HN 0.399 nan 8.270 nan 0.000 0.433 139 Q N 0.231 120.304 119.800 0.455 0.000 2.084 139 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 139 Q C 2.108 178.324 176.000 0.360 0.000 0.978 139 Q CA 1.025 57.125 55.803 0.496 0.000 0.844 139 Q CB -0.164 28.795 28.738 0.367 0.000 0.898 139 Q HN 0.234 nan 8.270 nan 0.000 0.426 140 L N 1.424 122.815 121.223 0.280 0.000 2.012 140 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 140 L C 2.179 179.170 176.870 0.202 0.000 1.073 140 L CA 1.938 56.910 54.840 0.219 0.000 0.748 140 L CB -0.476 41.696 42.059 0.187 0.000 0.891 140 L HN 0.055 nan 8.230 nan 0.000 0.431 141 K N -0.858 119.671 120.400 0.215 0.000 2.009 141 K HA -0.176 4.143 4.320 -0.000 0.000 0.210 141 K C 1.983 178.695 176.600 0.186 0.000 1.049 141 K CA 1.616 58.007 56.287 0.173 0.000 0.929 141 K CB -0.741 31.852 32.500 0.155 0.000 0.714 141 K HN 0.533 nan 8.250 nan 0.000 0.440 142 G N -0.091 108.892 108.800 0.305 0.000 2.442 142 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.219 142 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.219 142 G C 1.532 176.572 174.900 0.234 0.000 1.141 142 G CA 1.000 46.302 45.100 0.335 0.000 0.763 142 G HN 0.505 nan 8.290 nan 0.000 0.554 143 G N 1.024 109.966 108.800 0.237 0.000 2.418 143 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 143 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 143 G C 1.765 176.762 174.900 0.162 0.000 1.158 143 G CA 0.827 46.050 45.100 0.205 0.000 0.771 143 G HN 0.455 nan 8.290 nan 0.000 0.545 144 I N 0.593 121.257 120.570 0.157 0.000 2.252 144 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 144 I C 2.967 179.223 176.117 0.232 0.000 1.102 144 I CA 1.178 62.586 61.300 0.180 0.000 1.385 144 I CB -0.206 37.878 38.000 0.140 0.000 1.064 144 I HN 0.216 nan 8.210 nan 0.000 0.414 145 S N 0.436 116.232 115.700 0.159 0.000 2.382 145 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 145 S C 2.187 176.733 174.600 -0.091 0.000 1.027 145 S CA 1.387 59.652 58.200 0.107 0.000 0.991 145 S CB -0.180 63.067 63.200 0.077 0.000 0.823 145 S HN 0.483 nan 8.310 nan 0.000 0.469 146 A N -0.234 122.494 122.820 -0.153 0.000 1.969 146 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 146 A C 1.889 178.880 177.584 -0.989 0.000 1.169 146 A CA 1.391 53.146 52.037 -0.470 0.000 0.635 146 A CB -1.033 17.722 19.000 -0.409 0.000 0.810 146 A HN 0.721 nan 8.150 nan 0.000 0.445 147 Y N 1.281 121.093 120.300 -0.813 0.000 2.193 147 Y HA -0.281 4.269 4.550 -0.001 0.000 0.285 147 Y C 2.343 177.904 175.900 -0.565 0.000 1.166 147 Y CA 2.266 60.001 58.100 -0.608 0.000 1.181 147 Y CB -0.133 38.250 38.460 -0.129 0.000 0.976 147 Y HN 0.514 nan 8.280 nan 0.000 0.520 148 N N -0.476 117.844 118.700 -0.633 0.000 2.220 148 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 148 N C 1.354 176.585 175.510 -0.464 0.000 1.023 148 N CA 1.214 53.809 53.050 -0.757 0.000 0.856 148 N CB -0.048 37.709 38.487 -1.217 0.000 0.997 148 N HN 0.350 nan 8.380 nan 0.000 0.429 149 A N -0.026 122.567 122.820 -0.378 0.000 2.469 149 A HA 0.506 4.825 4.320 -0.000 0.000 0.245 149 A C 0.577 178.040 177.584 -0.202 0.000 1.221 149 A CA 0.517 52.412 52.037 -0.237 0.000 0.946 149 A CB 0.080 18.986 19.000 -0.155 0.000 1.049 149 A HN 0.506 nan 8.150 nan 0.000 0.529 150 G N -1.922 106.689 108.800 -0.315 0.000 2.690 150 G HA2 0.266 4.225 3.960 -0.000 0.000 0.686 150 G HA3 0.266 4.225 3.960 -0.000 0.000 0.686 150 G C 0.770 175.601 174.900 -0.114 0.000 1.277 150 G CA -0.271 44.718 45.100 -0.185 0.000 0.799 150 G HN 1.361 nan 8.290 nan 0.000 0.613 151 A N 0.322 123.168 122.820 0.043 0.000 1.972 151 A HA 0.267 4.586 4.320 -0.000 0.000 0.219 151 A C 2.834 180.459 177.584 0.069 0.000 1.169 151 A CA 2.565 54.658 52.037 0.094 0.000 0.635 151 A CB -0.751 18.364 19.000 0.193 0.000 0.810 151 A HN 2.415 nan 8.150 nan 0.000 0.446 152 G N -0.204 108.626 108.800 0.049 0.000 2.448 152 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 152 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 152 G C 1.359 176.287 174.900 0.046 0.000 1.127 152 G CA 1.175 46.298 45.100 0.039 0.000 0.766 152 G HN 0.612 nan 8.290 nan 0.000 0.552 153 N N -0.391 118.328 118.700 0.031 0.000 2.494 153 N HA -0.024 4.715 4.740 -0.000 0.000 0.182 153 N C 0.370 175.924 175.510 0.075 0.000 1.076 153 N CA 0.057 53.125 53.050 0.031 0.000 0.908 153 N CB 0.144 38.624 38.487 -0.012 0.000 0.967 153 N HN 0.051 nan 8.380 nan 0.000 0.449 154 V N 1.762 121.750 119.914 0.123 0.000 2.339 154 V HA 0.277 4.396 4.120 -0.000 0.000 0.261 154 V C 0.810 177.110 176.094 0.343 0.000 1.058 154 V CA -0.218 62.213 62.300 0.219 0.000 0.897 154 V CB 0.893 32.877 31.823 0.268 0.000 1.052 154 V HN 0.209 nan 8.190 nan 0.000 0.480 155 R N 2.318 122.993 120.500 0.292 0.000 2.373 155 R HA 0.281 4.621 4.340 -0.000 0.000 0.221 155 R C 0.544 177.073 176.300 0.383 0.000 0.893 155 R CA 0.425 56.736 56.100 0.353 0.000 1.049 155 R CB 0.900 31.317 30.300 0.196 0.000 1.119 155 R HN 0.735 nan 8.270 nan 0.000 0.535 156 S N -2.086 113.766 115.700 0.253 0.000 2.611 156 S HA 0.126 4.595 4.470 -0.000 0.000 0.268 156 S C -0.264 174.424 174.600 0.146 0.000 1.156 156 S CA -0.930 57.389 58.200 0.199 0.000 0.817 156 S CB 0.858 64.141 63.200 0.137 0.000 1.122 156 S HN 0.101 nan 8.310 nan 0.000 0.466 157 Y N 1.555 121.778 120.300 -0.128 0.000 2.184 157 Y HA 0.238 4.788 4.550 -0.000 0.000 0.290 157 Y C 2.555 178.306 175.900 -0.248 0.000 1.129 157 Y CA 2.314 60.113 58.100 -0.502 0.000 1.144 157 Y CB -0.826 37.030 38.460 -1.006 0.000 0.995 157 Y HN 0.906 nan 8.280 nan 0.000 0.513 158 A N 0.271 122.990 122.820 -0.168 0.000 1.930 158 A HA -0.107 4.212 4.320 -0.000 0.000 0.217 158 A C 1.974 179.469 177.584 -0.148 0.000 1.175 158 A CA 1.642 53.588 52.037 -0.152 0.000 0.627 158 A CB -0.368 18.613 19.000 -0.031 0.000 0.815 158 A HN 0.500 nan 8.150 nan 0.000 0.443 159 R N -0.745 119.702 120.500 -0.089 0.000 2.546 159 R HA 0.233 4.573 4.340 -0.000 0.000 0.320 159 R C 1.757 178.031 176.300 -0.044 0.000 1.021 159 R CA 0.392 56.460 56.100 -0.053 0.000 1.088 159 R CB -0.112 30.184 30.300 -0.006 0.000 1.278 159 R HN 0.807 nan 8.270 nan 0.000 0.557 160 M N -0.730 118.820 119.600 -0.083 0.000 2.144 160 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 160 M C 0.445 176.735 176.300 -0.017 0.000 1.067 160 M CA 1.861 57.142 55.300 -0.030 0.000 1.095 160 M CB -0.109 32.458 32.600 -0.056 0.000 1.365 160 M HN -0.163 nan 8.290 nan 0.000 0.406 161 D N 1.209 121.586 120.400 -0.039 0.000 2.363 161 D HA 0.253 4.893 4.640 -0.000 0.000 0.220 161 D C 0.545 176.851 176.300 0.010 0.000 0.994 161 D CA 0.427 54.427 54.000 -0.000 0.000 0.890 161 D CB -0.159 40.642 40.800 0.002 0.000 0.906 161 D HN 0.445 nan 8.370 nan 0.000 0.530 162 I N 0.035 120.605 120.570 0.001 0.000 2.533 162 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 162 I C 1.663 177.786 176.117 0.010 0.000 1.109 162 I CA 0.489 61.795 61.300 0.009 0.000 1.412 162 I CB 0.870 38.874 38.000 0.007 0.000 1.396 162 I HN 0.128 nan 8.210 nan 0.000 0.543 163 G N 3.524 112.331 108.800 0.012 0.000 2.232 163 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 163 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 163 G C 0.382 175.274 174.900 -0.013 0.000 0.996 163 G CA 0.103 45.203 45.100 0.001 0.000 0.626 163 G HN 0.732 nan 8.290 nan 0.000 0.509 164 T N -0.502 114.049 114.554 -0.005 0.000 2.816 164 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 164 T C 0.616 175.311 174.700 -0.009 0.000 0.993 164 T CA 0.614 62.702 62.100 -0.020 0.000 0.994 164 T CB 1.052 69.944 68.868 0.041 0.000 1.025 164 T HN 0.473 nan 8.240 nan 0.000 0.529 165 T N 2.123 116.648 114.554 -0.048 0.000 2.831 165 T HA 0.092 4.442 4.350 -0.000 0.000 0.291 165 T C 0.567 175.201 174.700 -0.110 0.000 0.981 165 T CA 0.828 62.843 62.100 -0.142 0.000 1.174 165 T CB -0.850 67.884 68.868 -0.224 0.000 0.929 165 T HN 0.953 nan 8.240 nan 0.000 0.532 166 H N 1.147 120.244 119.070 0.044 0.000 3.395 166 H HA -0.180 4.376 4.556 -0.001 0.000 0.222 166 H C 0.238 175.580 175.328 0.024 0.000 1.099 166 H CA 0.376 56.442 56.048 0.029 0.000 1.182 166 H CB -1.160 28.617 29.762 0.025 0.000 1.188 166 H HN 0.827 nan 8.280 nan 0.000 0.317 167 D N 0.148 120.622 120.400 0.124 0.000 2.837 167 D HA -0.161 4.479 4.640 -0.000 0.000 0.230 167 D C 0.300 176.641 176.300 0.069 0.000 1.152 167 D CA 1.806 55.851 54.000 0.075 0.000 0.736 167 D CB -1.103 39.728 40.800 0.051 0.000 1.084 167 D HN 0.908 nan 8.370 nan 0.000 0.429 168 D N -2.616 117.842 120.400 0.097 0.000 2.583 168 D HA -0.047 4.593 4.640 -0.000 0.000 0.282 168 D C 1.088 177.420 176.300 0.053 0.000 1.485 168 D CA -0.480 53.557 54.000 0.060 0.000 0.834 168 D CB -0.837 39.994 40.800 0.052 0.000 1.258 168 D HN 0.212 nan 8.370 nan 0.000 0.470 169 Y N 2.324 122.620 120.300 -0.008 0.000 1.967 169 Y HA -0.309 4.241 4.550 -0.001 0.000 0.260 169 Y C 2.559 178.453 175.900 -0.010 0.000 1.181 169 Y CA 3.504 61.597 58.100 -0.012 0.000 1.097 169 Y CB -0.525 37.923 38.460 -0.020 0.000 0.934 169 Y HN 0.120 nan 8.280 nan 0.000 0.492 170 A N 0.003 122.884 122.820 0.103 0.000 1.930 170 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 170 A C 2.117 179.669 177.584 -0.054 0.000 1.175 170 A CA 1.675 53.727 52.037 0.025 0.000 0.627 170 A CB -0.814 18.228 19.000 0.070 0.000 0.815 170 A HN 0.653 nan 8.150 nan 0.000 0.443 171 N N 0.283 118.953 118.700 -0.050 0.000 2.069 171 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 171 N C 1.544 177.014 175.510 -0.066 0.000 1.031 171 N CA 1.776 54.793 53.050 -0.054 0.000 0.852 171 N CB -0.420 38.038 38.487 -0.048 0.000 1.018 171 N HN 0.581 nan 8.380 nan 0.000 0.423 172 D N 0.756 121.100 120.400 -0.092 0.000 2.078 172 D HA -0.095 4.544 4.640 -0.000 0.000 0.193 172 D C 2.032 178.248 176.300 -0.140 0.000 0.990 172 D CA 0.843 54.775 54.000 -0.113 0.000 0.827 172 D CB -0.271 40.454 40.800 -0.125 0.000 0.975 172 D HN -0.060 nan 8.370 nan 0.000 0.451 173 V N 0.160 119.933 119.914 -0.235 0.000 2.282 173 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 173 V C 2.758 178.800 176.094 -0.086 0.000 1.057 173 V CA 1.614 63.789 62.300 -0.208 0.000 1.032 173 V CB -0.574 31.051 31.823 -0.330 0.000 0.645 173 V HN 0.152 nan 8.190 nan 0.000 0.447 174 V N 0.045 119.922 119.914 -0.062 0.000 2.343 174 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 174 V C 2.661 178.754 176.094 -0.002 0.000 1.051 174 V CA 2.010 64.303 62.300 -0.012 0.000 1.036 174 V CB -1.066 30.758 31.823 0.002 0.000 0.654 174 V HN 0.581 nan 8.190 nan 0.000 0.451 175 A N -0.022 122.785 122.820 -0.021 0.000 1.902 175 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 175 A C 2.368 179.942 177.584 -0.016 0.000 1.181 175 A CA 1.658 53.687 52.037 -0.012 0.000 0.623 175 A CB -0.453 18.534 19.000 -0.022 0.000 0.818 175 A HN 0.519 nan 8.150 nan 0.000 0.443 176 R N -0.439 120.036 120.500 -0.041 0.000 2.081 176 R HA -0.086 4.253 4.340 -0.000 0.000 0.235 176 R C 2.482 178.779 176.300 -0.005 0.000 1.131 176 R CA 1.221 57.281 56.100 -0.068 0.000 0.960 176 R CB -0.529 29.761 30.300 -0.017 0.000 0.856 176 R HN 0.501 nan 8.270 nan 0.000 0.436 177 A N 1.393 124.264 122.820 0.086 0.000 1.902 177 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 177 A C 2.084 179.732 177.584 0.108 0.000 1.181 177 A CA 1.331 53.455 52.037 0.145 0.000 0.623 177 A CB -0.408 18.647 19.000 0.092 0.000 0.818 177 A HN 0.350 nan 8.150 nan 0.000 0.443 178 Q N -2.104 117.734 119.800 0.064 0.000 2.124 178 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 178 Q C 1.976 178.006 176.000 0.051 0.000 0.977 178 Q CA 1.743 57.581 55.803 0.057 0.000 0.850 178 Q CB -0.375 28.390 28.738 0.045 0.000 0.901 178 Q HN 0.852 nan 8.270 nan 0.000 0.429 179 Y N 0.241 120.482 120.300 -0.098 0.000 2.097 179 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 179 Y C 1.735 177.596 175.900 -0.065 0.000 1.152 179 Y CA 1.756 59.768 58.100 -0.146 0.000 1.136 179 Y CB -0.420 37.809 38.460 -0.385 0.000 0.975 179 Y HN 0.075 nan 8.280 nan 0.000 0.498 180 Y N 0.567 120.909 120.300 0.070 0.000 2.151 180 Y HA -0.288 4.262 4.550 -0.001 0.000 0.284 180 Y C 2.627 178.585 175.900 0.096 0.000 1.166 180 Y CA 1.970 60.044 58.100 -0.044 0.000 1.163 180 Y CB -0.967 37.302 38.460 -0.317 0.000 0.974 180 Y HN 0.110 nan 8.280 nan 0.000 0.511 181 K N 0.156 120.673 120.400 0.196 0.000 2.103 181 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 181 K C 2.194 178.845 176.600 0.085 0.000 1.048 181 K CA 1.574 57.954 56.287 0.155 0.000 0.930 181 K CB -0.198 32.362 32.500 0.101 0.000 0.716 181 K HN 0.332 nan 8.250 nan 0.000 0.444 182 Q N -0.596 119.208 119.800 0.006 0.000 2.364 182 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 182 Q C 0.339 176.167 176.000 -0.287 0.000 0.970 182 Q CA 0.952 56.674 55.803 -0.134 0.000 0.888 182 Q CB 0.217 28.833 28.738 -0.204 0.000 0.951 182 Q HN 0.541 nan 8.270 nan 0.000 0.469 183 H N -1.698 117.332 119.070 -0.066 0.000 2.488 183 H HA 0.186 4.742 4.556 0.000 0.000 0.294 183 H C 0.681 176.107 175.328 0.163 0.000 1.088 183 H CA 0.482 56.550 56.048 0.033 0.000 1.086 183 H CB 0.869 30.639 29.762 0.013 0.000 1.569 183 H HN 0.403 nan 8.280 nan 0.000 0.548 184 G N 0.703 109.587 108.800 0.141 0.000 2.143 184 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.248 184 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.248 184 G C -0.244 174.674 174.900 0.030 0.000 0.991 184 G CA 0.044 45.174 45.100 0.049 0.000 0.689 184 G HN 0.339 nan 8.290 nan 0.000 0.522 185 Y N 0.000 120.350 120.300 0.084 0.000 2.660 185 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 185 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 185 Y CB 0.000 38.523 38.460 0.104 0.000 1.050 185 Y HN 0.000 nan 8.280 nan 0.000 0.758