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 3h0k_1_A DATA FIRST_RESID 9 DATA SEQUENCE KVILITGMPG SGKSEFAKLL KERGAKVIVM SDVVRKRYSI EAXXGERLMD DATA SEQUENCE FAKRLREIYG DGVVARLCVE ELGTSNHDLV VFDGVRSLAE VEEFKRLLGD DATA SEQUENCE SVYIVAVHSP PKIRYKRMIE RLXXXXSKEI SELIRRDREE LKLGIGEVIA DATA SEQUENCE MADYIITNDS NYEEFKRRCE EVTDRVL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.686 176.600 0.142 0.000 0.988 9 K CA 0.000 56.387 56.287 0.166 0.000 0.838 9 K CB 0.000 32.607 32.500 0.178 0.000 1.064 10 V N 3.634 123.658 119.914 0.183 0.000 2.459 10 V HA 0.558 4.695 4.120 0.028 0.000 0.295 10 V C -0.101 176.102 176.094 0.181 0.000 1.029 10 V CA -0.823 61.558 62.300 0.135 0.000 0.874 10 V CB 1.507 33.416 31.823 0.145 0.000 0.985 10 V HN 0.590 nan 8.190 nan 0.000 0.438 11 I N 5.133 125.751 120.570 0.080 0.000 2.406 11 I HA 0.430 4.617 4.170 0.028 0.000 0.290 11 I C -0.530 175.599 176.117 0.020 0.000 0.999 11 I CA -0.328 61.026 61.300 0.089 0.000 1.124 11 I CB 1.657 39.680 38.000 0.039 0.000 1.289 11 I HN 0.378 nan 8.210 nan 0.000 0.441 12 L N 6.991 128.237 121.223 0.038 0.000 2.264 12 L HA 0.537 4.894 4.340 0.028 0.000 0.289 12 L C -0.271 176.639 176.870 0.065 0.000 1.044 12 L CA -0.497 54.335 54.840 -0.013 0.000 0.807 12 L CB 0.869 42.873 42.059 -0.092 0.000 1.192 12 L HN 0.460 nan 8.230 nan 0.000 0.425 13 I N 2.412 123.018 120.570 0.060 0.000 2.395 13 I HA 0.288 4.475 4.170 0.028 0.000 0.289 13 I C 0.411 176.602 176.117 0.123 0.000 1.023 13 I CA 0.267 61.641 61.300 0.124 0.000 1.350 13 I CB 1.769 39.826 38.000 0.095 0.000 1.409 13 I HN 0.576 nan 8.210 nan 0.000 0.507 14 T N 4.095 118.738 114.554 0.148 0.000 2.912 14 T HA 0.819 5.186 4.350 0.028 0.000 0.299 14 T C -0.739 174.042 174.700 0.135 0.000 1.052 14 T CA -0.593 61.583 62.100 0.127 0.000 0.996 14 T CB 1.561 70.497 68.868 0.114 0.000 1.070 14 T HN 0.894 nan 8.240 nan 0.000 0.465 15 G N 4.013 112.880 108.800 0.113 0.000 2.633 15 G HA2 0.456 4.433 3.960 0.028 0.000 0.299 15 G HA3 0.456 4.433 3.960 0.028 0.000 0.299 15 G C -0.960 173.983 174.900 0.071 0.000 1.501 15 G CA -0.830 44.330 45.100 0.099 0.000 0.887 15 G HN 0.665 nan 8.290 nan 0.000 0.561 16 M N 1.601 121.233 119.600 0.052 0.000 2.245 16 M HA 0.189 4.686 4.480 0.028 0.000 0.330 16 M C -1.038 175.277 176.300 0.024 0.000 1.098 16 M CA -1.755 53.567 55.300 0.038 0.000 1.172 16 M CB 0.537 33.147 32.600 0.017 0.000 1.467 16 M HN 0.247 nan 8.290 nan 0.000 0.454 17 P HA -0.212 nan 4.420 nan 0.000 0.221 17 P C 0.889 178.203 177.300 0.024 0.000 1.107 17 P CA 2.238 65.365 63.100 0.045 0.000 0.986 17 P CB -0.054 31.690 31.700 0.073 0.000 0.774 18 G N -1.862 106.942 108.800 0.005 0.000 3.383 18 G HA2 0.064 4.041 3.960 0.028 0.000 0.251 18 G HA3 0.064 4.041 3.960 0.028 0.000 0.251 18 G C 1.153 176.013 174.900 -0.065 0.000 1.203 18 G CA 0.541 45.629 45.100 -0.020 0.000 0.852 18 G HN 0.366 nan 8.290 nan 0.000 0.531 19 S N -0.636 115.029 115.700 -0.058 0.000 2.447 19 S HA 0.190 4.677 4.470 0.028 0.000 0.233 19 S C 2.108 176.638 174.600 -0.117 0.000 1.006 19 S CA 1.088 59.235 58.200 -0.088 0.000 0.957 19 S CB -0.206 62.975 63.200 -0.033 0.000 0.773 19 S HN 1.415 nan 8.310 nan 0.000 0.507 20 G N 2.463 111.210 108.800 -0.087 0.000 2.176 20 G HA2 -0.387 3.590 3.960 0.028 0.000 0.253 20 G HA3 -0.387 3.590 3.960 0.028 0.000 0.253 20 G C 0.786 175.694 174.900 0.014 0.000 0.979 20 G CA 0.579 45.604 45.100 -0.125 0.000 0.641 20 G HN 0.762 nan 8.290 nan 0.000 0.530 21 K N 1.048 121.510 120.400 0.104 0.000 2.293 21 K HA -0.170 4.167 4.320 0.028 0.000 0.204 21 K C 2.458 179.207 176.600 0.248 0.000 1.045 21 K CA 2.326 58.763 56.287 0.250 0.000 0.933 21 K CB -0.549 32.071 32.500 0.200 0.000 0.736 21 K HN 0.947 nan 8.250 nan 0.000 0.463 22 S N 1.582 117.371 115.700 0.148 0.000 2.399 22 S HA -0.163 4.324 4.470 0.028 0.000 0.231 22 S C 1.777 176.478 174.600 0.169 0.000 1.022 22 S CA 1.070 59.340 58.200 0.116 0.000 0.983 22 S CB -0.219 63.020 63.200 0.064 0.000 0.803 22 S HN 0.491 nan 8.310 nan 0.000 0.480 23 E N 0.991 121.343 120.200 0.255 0.000 2.106 23 E HA -0.089 4.278 4.350 0.028 0.000 0.192 23 E C 1.814 178.711 176.600 0.495 0.000 0.984 23 E CA 0.813 57.441 56.400 0.379 0.000 0.806 23 E CB -0.659 29.359 29.700 0.529 0.000 0.750 23 E HN 0.735 nan 8.360 nan 0.000 0.458 24 F N 2.158 122.335 119.950 0.378 0.000 2.126 24 F HA -0.225 4.319 4.527 0.028 0.000 0.299 24 F C 2.460 178.302 175.800 0.070 0.000 1.096 24 F CA 1.242 59.335 58.000 0.154 0.000 1.255 24 F CB 0.062 39.149 39.000 0.145 0.000 0.997 24 F HN 0.034 nan 8.300 nan 0.000 0.479 25 A N 0.708 123.510 122.820 -0.031 0.000 1.898 25 A HA -0.186 4.151 4.320 0.028 0.000 0.216 25 A C 2.261 179.793 177.584 -0.086 0.000 1.181 25 A CA 2.407 54.330 52.037 -0.190 0.000 0.620 25 A CB -1.414 17.521 19.000 -0.109 0.000 0.819 25 A HN 0.420 nan 8.150 nan 0.000 0.442 26 K N 0.036 120.449 120.400 0.023 0.000 2.074 26 K HA -0.097 4.240 4.320 0.028 0.000 0.209 26 K C 1.980 178.600 176.600 0.034 0.000 1.048 26 K CA 1.797 58.105 56.287 0.035 0.000 0.926 26 K CB -1.333 31.211 32.500 0.074 0.000 0.713 26 K HN 0.510 nan 8.250 nan 0.000 0.444 27 L N -0.211 121.060 121.223 0.079 0.000 2.012 27 L HA -0.185 4.172 4.340 0.028 0.000 0.210 27 L C 2.849 179.712 176.870 -0.013 0.000 1.073 27 L CA 1.524 56.406 54.840 0.070 0.000 0.748 27 L CB -0.418 41.727 42.059 0.144 0.000 0.891 27 L HN 0.335 nan 8.230 nan 0.000 0.431 28 L N -0.011 121.146 121.223 -0.110 0.000 2.017 28 L HA -0.242 4.115 4.340 0.028 0.000 0.208 28 L C 2.713 179.515 176.870 -0.113 0.000 1.073 28 L CA 1.781 56.525 54.840 -0.161 0.000 0.745 28 L CB -0.506 41.361 42.059 -0.321 0.000 0.894 28 L HN 0.341 nan 8.230 nan 0.000 0.432 29 K N 0.053 120.390 120.400 -0.105 0.000 2.211 29 K HA -0.179 4.158 4.320 0.028 0.000 0.203 29 K C 1.669 178.242 176.600 -0.044 0.000 1.050 29 K CA 1.431 57.672 56.287 -0.077 0.000 0.945 29 K CB -0.165 32.290 32.500 -0.074 0.000 0.732 29 K HN 0.307 nan 8.250 nan 0.000 0.451 30 E N 0.368 120.551 120.200 -0.029 0.000 2.150 30 E HA -0.112 4.255 4.350 0.028 0.000 0.193 30 E C 1.583 178.175 176.600 -0.013 0.000 0.985 30 E CA 1.206 57.599 56.400 -0.011 0.000 0.814 30 E CB 0.006 29.712 29.700 0.009 0.000 0.752 30 E HN 0.471 nan 8.360 nan 0.000 0.466 31 R N 1.192 121.679 120.500 -0.023 0.000 4.031 31 R HA 0.271 4.628 4.340 0.028 0.000 0.269 31 R C 0.528 176.810 176.300 -0.030 0.000 1.668 31 R CA 0.529 56.615 56.100 -0.024 0.000 1.432 31 R CB -1.129 29.156 30.300 -0.025 0.000 1.374 31 R HN 0.219 nan 8.270 nan 0.000 0.681 32 G N -0.406 108.378 108.800 -0.026 0.000 2.415 32 G HA2 0.315 4.292 3.960 0.028 0.000 0.189 32 G HA3 0.315 4.292 3.960 0.028 0.000 0.189 32 G C 0.168 175.047 174.900 -0.034 0.000 0.317 32 G CA 0.402 45.488 45.100 -0.023 0.000 0.991 32 G HN 1.951 nan 8.290 nan 0.000 0.415 33 A N 2.027 124.816 122.820 -0.050 0.000 2.594 33 A HA 0.775 5.112 4.320 0.028 0.000 0.296 33 A C -0.290 177.225 177.584 -0.116 0.000 1.056 33 A CA -0.505 51.486 52.037 -0.076 0.000 0.693 33 A CB 1.294 20.227 19.000 -0.112 0.000 1.278 33 A HN 1.210 nan 8.150 nan 0.000 0.408 34 K N 1.282 121.581 120.400 -0.169 0.000 2.315 34 K HA 0.471 4.808 4.320 0.028 0.000 0.291 34 K C -0.924 175.475 176.600 -0.335 0.000 1.074 34 K CA 0.241 56.353 56.287 -0.291 0.000 0.936 34 K CB 0.085 32.222 32.500 -0.605 0.000 1.049 34 K HN 0.477 nan 8.250 nan 0.000 0.471 35 V N 6.852 126.611 119.914 -0.257 0.000 2.370 35 V HA 0.426 4.563 4.120 0.028 0.000 0.279 35 V C 0.092 176.049 176.094 -0.228 0.000 1.029 35 V CA -0.702 61.441 62.300 -0.261 0.000 0.870 35 V CB 1.009 32.722 31.823 -0.184 0.000 0.984 35 V HN 0.628 nan 8.190 nan 0.000 0.451 36 I N 4.940 125.340 120.570 -0.284 0.000 2.389 36 I HA 0.386 4.573 4.170 0.028 0.000 0.288 36 I C -0.477 175.638 176.117 -0.004 0.000 0.999 36 I CA -0.665 60.554 61.300 -0.133 0.000 1.129 36 I CB 2.182 40.100 38.000 -0.137 0.000 1.288 36 I HN 0.288 nan 8.210 nan 0.000 0.444 37 V N 7.644 127.580 119.914 0.037 0.000 2.320 37 V HA 0.172 4.309 4.120 0.028 0.000 0.265 37 V C 1.173 177.334 176.094 0.112 0.000 1.048 37 V CA -0.284 62.054 62.300 0.063 0.000 0.865 37 V CB 1.050 32.892 31.823 0.032 0.000 1.043 37 V HN 0.828 nan 8.190 nan 0.000 0.474 38 M N 2.054 121.749 119.600 0.158 0.000 2.108 38 M HA -0.212 4.285 4.480 0.028 0.000 0.257 38 M C 2.221 178.596 176.300 0.124 0.000 1.071 38 M CA 1.948 57.352 55.300 0.173 0.000 1.093 38 M CB -0.370 32.346 32.600 0.194 0.000 1.345 38 M HN 0.637 nan 8.290 nan 0.000 0.403 39 S N 0.036 115.796 115.700 0.101 0.000 2.423 39 S HA -0.109 4.378 4.470 0.028 0.000 0.231 39 S C 1.212 175.864 174.600 0.087 0.000 1.014 39 S CA 0.998 59.251 58.200 0.088 0.000 0.965 39 S CB -0.280 62.962 63.200 0.069 0.000 0.785 39 S HN 0.417 nan 8.310 nan 0.000 0.495 40 D N 0.723 121.170 120.400 0.079 0.000 2.234 40 D HA 0.018 4.675 4.640 0.028 0.000 0.205 40 D C 1.951 178.307 176.300 0.094 0.000 0.962 40 D CA 0.429 54.473 54.000 0.073 0.000 0.855 40 D CB -0.353 40.479 40.800 0.053 0.000 0.951 40 D HN 0.203 nan 8.370 nan 0.000 0.500 41 V N 1.053 121.030 119.914 0.105 0.000 2.261 41 V HA -0.230 3.907 4.120 0.028 0.000 0.246 41 V C 2.681 178.855 176.094 0.132 0.000 1.047 41 V CA 1.251 63.616 62.300 0.109 0.000 1.015 41 V CB -0.497 31.393 31.823 0.111 0.000 0.642 41 V HN 0.064 nan 8.190 nan 0.000 0.446 42 V N -0.176 119.824 119.914 0.143 0.000 2.343 42 V HA -0.299 3.838 4.120 0.028 0.000 0.247 42 V C 2.481 178.774 176.094 0.332 0.000 1.051 42 V CA 2.364 64.795 62.300 0.217 0.000 1.036 42 V CB -0.924 31.009 31.823 0.183 0.000 0.654 42 V HN 0.456 nan 8.190 nan 0.000 0.451 43 R N 0.982 121.608 120.500 0.209 0.000 2.094 43 R HA -0.234 4.123 4.340 0.028 0.000 0.239 43 R C 2.518 178.935 176.300 0.194 0.000 1.137 43 R CA 2.647 58.843 56.100 0.160 0.000 0.943 43 R CB -0.479 29.863 30.300 0.069 0.000 0.850 43 R HN 0.524 nan 8.270 nan 0.000 0.433 44 K N 0.757 121.251 120.400 0.156 0.000 2.211 44 K HA -0.060 4.277 4.320 0.028 0.000 0.203 44 K C 2.083 178.778 176.600 0.158 0.000 1.050 44 K CA 1.416 57.780 56.287 0.129 0.000 0.945 44 K CB -0.499 32.057 32.500 0.093 0.000 0.732 44 K HN 0.178 nan 8.250 nan 0.000 0.451 45 R N -1.561 119.077 120.500 0.229 0.000 2.115 45 R HA 0.015 4.372 4.340 0.028 0.000 0.226 45 R C 2.064 178.567 176.300 0.339 0.000 1.100 45 R CA 1.070 57.342 56.100 0.286 0.000 0.980 45 R CB -0.431 30.048 30.300 0.298 0.000 0.875 45 R HN 0.692 nan 8.270 nan 0.000 0.445 46 Y N 1.405 121.803 120.300 0.163 0.000 2.097 46 Y HA -0.296 4.244 4.550 -0.018 0.000 0.282 46 Y C 2.668 178.427 175.900 -0.236 0.000 1.152 46 Y CA 2.128 59.999 58.100 -0.381 0.000 1.136 46 Y CB -0.393 37.906 38.460 -0.270 0.000 0.975 46 Y HN 0.051 nan 8.280 nan 0.000 0.498 47 S N -0.496 115.294 115.700 0.149 0.000 2.461 47 S HA -0.237 4.250 4.470 0.028 0.000 0.249 47 S C 1.571 176.168 174.600 -0.005 0.000 1.012 47 S CA 1.942 60.187 58.200 0.075 0.000 0.982 47 S CB -0.629 62.618 63.200 0.079 0.000 0.764 47 S HN 0.471 nan 8.310 nan 0.000 0.506 48 I N 0.688 121.243 120.570 -0.025 0.000 3.300 48 I HA 0.288 4.475 4.170 0.028 0.000 0.279 48 I C 0.538 176.615 176.117 -0.067 0.000 1.172 48 I CA 0.301 61.592 61.300 -0.016 0.000 1.431 48 I CB 0.275 38.301 38.000 0.044 0.000 1.240 48 I HN 0.458 nan 8.210 nan 0.000 0.453 49 E N 0.038 120.148 120.200 -0.151 0.000 2.340 49 E HA 0.778 5.145 4.350 0.028 0.000 0.273 49 E C -1.081 175.230 176.600 -0.480 0.000 0.891 49 E CA -1.099 55.203 56.400 -0.165 0.000 0.757 49 E CB 2.273 32.018 29.700 0.076 0.000 1.231 49 E HN -0.027 nan 8.360 nan 0.000 0.439 54 E N -0.772 119.494 120.200 0.110 0.000 2.021 54 E HA 0.055 4.422 4.350 0.028 0.000 0.189 54 E C 1.096 177.826 176.600 0.216 0.000 0.980 54 E CA 0.343 56.806 56.400 0.105 0.000 0.803 54 E CB 0.152 29.896 29.700 0.073 0.000 0.766 54 E HN 0.302 nan 8.360 nan 0.000 0.449 55 R N 1.292 121.912 120.500 0.199 0.000 2.410 55 R HA 0.046 4.403 4.340 0.028 0.000 0.288 55 R C 1.298 177.768 176.300 0.283 0.000 1.051 55 R CA -0.168 56.046 56.100 0.190 0.000 1.021 55 R CB 0.450 30.805 30.300 0.092 0.000 1.032 55 R HN 0.228 nan 8.270 nan 0.000 0.481 56 L N 3.272 124.590 121.223 0.158 0.000 2.149 56 L HA -0.381 3.976 4.340 0.028 0.000 0.223 56 L C 1.412 178.455 176.870 0.289 0.000 1.089 56 L CA 2.303 57.266 54.840 0.205 0.000 0.800 56 L CB -0.473 41.562 42.059 -0.041 0.000 0.897 56 L HN 0.903 nan 8.230 nan 0.000 0.443 57 M N -0.095 119.609 119.600 0.172 0.000 2.443 57 M HA -0.279 4.218 4.480 0.028 0.000 0.267 57 M C 1.833 178.231 176.300 0.164 0.000 1.069 57 M CA 2.697 58.080 55.300 0.138 0.000 1.085 57 M CB -0.816 31.841 32.600 0.095 0.000 1.243 57 M HN 0.393 nan 8.290 nan 0.000 0.464 58 D N -0.243 120.256 120.400 0.164 0.000 2.265 58 D HA -0.211 4.445 4.640 0.028 0.000 0.208 58 D C 1.760 178.180 176.300 0.199 0.000 0.977 58 D CA 1.205 55.293 54.000 0.145 0.000 0.871 58 D CB -0.835 40.037 40.800 0.120 0.000 0.925 58 D HN 0.343 nan 8.370 nan 0.000 0.485 59 F N 2.517 122.534 119.950 0.111 0.000 2.075 59 F HA -0.012 4.547 4.527 0.053 0.000 0.297 59 F C 2.480 178.340 175.800 0.100 0.000 1.113 59 F CA 1.496 59.563 58.000 0.111 0.000 1.218 59 F CB -0.555 38.574 39.000 0.215 0.000 0.984 59 F HN 0.014 nan 8.300 nan 0.000 0.472 60 A N 0.135 122.941 122.820 -0.023 0.000 2.066 60 A HA -0.013 4.324 4.320 0.028 0.000 0.218 60 A C 2.269 179.816 177.584 -0.061 0.000 1.157 60 A CA 1.789 53.744 52.037 -0.137 0.000 0.670 60 A CB -1.218 17.772 19.000 -0.017 0.000 0.804 60 A HN 0.443 nan 8.150 nan 0.000 0.453 61 K N -0.541 119.861 120.400 0.003 0.000 2.057 61 K HA -0.113 4.224 4.320 0.028 0.000 0.207 61 K C 2.430 179.016 176.600 -0.024 0.000 1.049 61 K CA 2.228 58.517 56.287 0.004 0.000 0.931 61 K CB -1.397 31.122 32.500 0.032 0.000 0.714 61 K HN 0.700 nan 8.250 nan 0.000 0.440 62 R N 0.319 120.801 120.500 -0.031 0.000 2.062 62 R HA 0.190 4.547 4.340 0.028 0.000 0.229 62 R C 2.536 178.772 176.300 -0.107 0.000 1.128 62 R CA 1.478 57.543 56.100 -0.058 0.000 0.960 62 R CB -1.204 29.082 30.300 -0.024 0.000 0.855 62 R HN 0.361 nan 8.270 nan 0.000 0.432 63 L N 1.006 122.151 121.223 -0.129 0.000 1.997 63 L HA -0.189 4.168 4.340 0.028 0.000 0.216 63 L C 2.751 179.623 176.870 0.005 0.000 1.074 63 L CA 2.427 57.246 54.840 -0.035 0.000 0.763 63 L CB -0.471 41.499 42.059 -0.149 0.000 0.890 63 L HN 0.410 nan 8.230 nan 0.000 0.434 64 R N -0.897 119.583 120.500 -0.035 0.000 2.115 64 R HA -0.109 4.248 4.340 0.028 0.000 0.230 64 R C 2.304 178.580 176.300 -0.039 0.000 1.111 64 R CA 1.250 57.337 56.100 -0.023 0.000 0.976 64 R CB -0.658 29.629 30.300 -0.023 0.000 0.870 64 R HN 0.549 nan 8.270 nan 0.000 0.445 65 E N 1.192 121.356 120.200 -0.061 0.000 2.152 65 E HA -0.068 4.299 4.350 0.028 0.000 0.192 65 E C 1.808 178.339 176.600 -0.116 0.000 0.983 65 E CA 1.117 57.474 56.400 -0.072 0.000 0.818 65 E CB -0.186 29.476 29.700 -0.062 0.000 0.758 65 E HN 0.122 nan 8.360 nan 0.000 0.467 66 I N -1.190 119.261 120.570 -0.198 0.000 2.512 66 I HA 0.040 4.227 4.170 0.028 0.000 0.247 66 I C 2.144 178.058 176.117 -0.339 0.000 1.094 66 I CA 0.920 62.010 61.300 -0.351 0.000 1.427 66 I CB -0.901 36.726 38.000 -0.623 0.000 1.149 66 I HN 0.300 nan 8.210 nan 0.000 0.438 67 Y N 1.246 121.510 120.300 -0.061 0.000 2.476 67 Y HA 0.436 5.000 4.550 0.024 0.000 0.283 67 Y C 1.308 177.169 175.900 -0.064 0.000 1.109 67 Y CA 0.229 58.291 58.100 -0.063 0.000 1.246 67 Y CB -0.074 38.340 38.460 -0.077 0.000 1.068 67 Y HN 0.221 nan 8.280 nan 0.000 0.552 68 G N -1.360 107.480 108.800 0.067 0.000 2.352 68 G HA2 0.276 4.253 3.960 0.028 0.000 0.305 68 G HA3 0.276 4.253 3.960 0.028 0.000 0.305 68 G C 0.134 175.029 174.900 -0.009 0.000 1.537 68 G CA -0.158 44.952 45.100 0.016 0.000 0.959 68 G HN 0.075 nan 8.290 nan 0.000 0.668 69 D N -1.036 119.352 120.400 -0.019 0.000 2.600 69 D HA 0.177 4.834 4.640 0.028 0.000 0.194 69 D C 2.708 178.993 176.300 -0.025 0.000 1.040 69 D CA 4.610 58.596 54.000 -0.022 0.000 0.871 69 D CB -0.435 40.352 40.800 -0.023 0.000 0.973 69 D HN 2.542 nan 8.370 nan 0.000 0.470 70 G N -2.667 106.108 108.800 -0.042 0.000 3.180 70 G HA2 -0.061 3.916 3.960 0.028 0.000 0.197 70 G HA3 -0.061 3.916 3.960 0.028 0.000 0.197 70 G C 1.646 176.483 174.900 -0.105 0.000 1.149 70 G CA 1.193 46.252 45.100 -0.069 0.000 0.847 70 G HN 1.519 nan 8.290 nan 0.000 0.469 71 V N 1.584 121.455 119.914 -0.072 0.000 2.295 71 V HA -0.026 4.111 4.120 0.028 0.000 0.246 71 V C 2.632 178.643 176.094 -0.139 0.000 1.049 71 V CA 3.326 65.577 62.300 -0.082 0.000 1.024 71 V CB -0.143 31.675 31.823 -0.008 0.000 0.648 71 V HN 1.069 nan 8.190 nan 0.000 0.447 72 V N 0.590 120.431 119.914 -0.121 0.000 2.490 72 V HA -0.103 4.034 4.120 0.028 0.000 0.250 72 V C 2.637 178.607 176.094 -0.207 0.000 1.061 72 V CA 2.418 64.650 62.300 -0.114 0.000 1.064 72 V CB -0.791 31.006 31.823 -0.042 0.000 0.670 72 V HN 0.707 nan 8.190 nan 0.000 0.461 73 A N 0.514 123.102 122.820 -0.386 0.000 1.865 73 A HA -0.261 4.076 4.320 0.028 0.000 0.217 73 A C 2.267 179.431 177.584 -0.700 0.000 1.191 73 A CA 2.121 53.604 52.037 -0.924 0.000 0.623 73 A CB -0.741 17.434 19.000 -1.375 0.000 0.826 73 A HN 0.593 nan 8.150 nan 0.000 0.444 74 R N -0.571 119.655 120.500 -0.457 0.000 2.134 74 R HA -0.200 4.157 4.340 0.028 0.000 0.248 74 R C 2.065 178.248 176.300 -0.195 0.000 1.143 74 R CA 1.888 57.818 56.100 -0.284 0.000 0.957 74 R CB -0.762 29.418 30.300 -0.201 0.000 0.867 74 R HN 0.554 nan 8.270 nan 0.000 0.441 75 L N -0.355 120.769 121.223 -0.165 0.000 2.191 75 L HA -0.230 4.127 4.340 0.028 0.000 0.212 75 L C 2.555 179.413 176.870 -0.019 0.000 1.103 75 L CA 0.827 55.615 54.840 -0.088 0.000 0.769 75 L CB -0.381 41.633 42.059 -0.075 0.000 0.908 75 L HN 0.375 nan 8.230 nan 0.000 0.438 76 C N -1.252 118.032 119.300 -0.027 0.000 2.486 76 C HA -0.055 4.422 4.460 0.028 0.000 0.279 76 C C 2.761 177.870 174.990 0.197 0.000 1.302 76 C CA 0.192 59.298 59.018 0.146 0.000 1.720 76 C CB -0.220 27.633 27.740 0.190 0.000 2.030 76 C HN 0.333 nan 8.230 nan 0.000 0.490 77 V N 1.234 121.150 119.914 0.003 0.000 2.515 77 V HA -0.112 4.025 4.120 0.028 0.000 0.250 77 V C 2.755 178.898 176.094 0.083 0.000 1.058 77 V CA 2.522 64.865 62.300 0.072 0.000 1.064 77 V CB -1.387 30.398 31.823 -0.062 0.000 0.675 77 V HN 0.740 nan 8.190 nan 0.000 0.461 78 E N 0.507 120.723 120.200 0.027 0.000 2.152 78 E HA -0.264 4.103 4.350 0.028 0.000 0.192 78 E C 2.002 178.639 176.600 0.062 0.000 0.983 78 E CA 1.320 57.736 56.400 0.027 0.000 0.818 78 E CB -0.440 29.253 29.700 -0.012 0.000 0.758 78 E HN 0.722 nan 8.360 nan 0.000 0.467 79 E N 0.036 120.290 120.200 0.091 0.000 2.023 79 E HA -0.050 4.317 4.350 0.028 0.000 0.196 79 E C 0.942 177.609 176.600 0.112 0.000 1.003 79 E CA 0.314 56.778 56.400 0.107 0.000 0.809 79 E CB -0.529 29.259 29.700 0.146 0.000 0.755 79 E HN 0.514 nan 8.360 nan 0.000 0.449 80 L N 0.860 122.181 121.223 0.163 0.000 2.554 80 L HA 0.027 4.384 4.340 0.028 0.000 0.293 80 L C 1.058 178.005 176.870 0.128 0.000 1.252 80 L CA 0.349 55.269 54.840 0.133 0.000 0.862 80 L CB 0.173 42.361 42.059 0.215 0.000 1.113 80 L HN 0.342 nan 8.230 nan 0.000 0.510 81 G N 0.666 109.557 108.800 0.152 0.000 2.553 81 G HA2 0.173 4.150 3.960 0.028 0.000 0.278 81 G HA3 0.173 4.150 3.960 0.028 0.000 0.278 81 G C 0.867 175.847 174.900 0.133 0.000 1.349 81 G CA 0.237 45.418 45.100 0.134 0.000 1.037 81 G HN 0.752 nan 8.290 nan 0.000 0.508 82 T N -2.366 112.243 114.554 0.092 0.000 3.148 82 T HA 0.072 4.439 4.350 0.028 0.000 0.253 82 T C 2.137 176.876 174.700 0.065 0.000 1.134 82 T CA 0.894 63.040 62.100 0.076 0.000 1.051 82 T CB -0.138 68.758 68.868 0.046 0.000 0.959 82 T HN 0.293 nan 8.240 nan 0.000 0.525 83 S N 2.602 118.349 115.700 0.080 0.000 2.369 83 S HA -0.270 4.217 4.470 0.028 0.000 0.299 83 S C 0.748 175.255 174.600 -0.155 0.000 1.123 83 S CA 1.850 60.033 58.200 -0.029 0.000 1.430 83 S CB -0.523 62.710 63.200 0.056 0.000 1.297 83 S HN 0.762 nan 8.310 nan 0.000 0.463 84 N N 0.383 118.972 118.700 -0.186 0.000 4.976 84 N HA -0.071 4.686 4.740 0.028 0.000 0.294 84 N C -1.542 173.775 175.510 -0.321 0.000 0.780 84 N CA 0.115 53.065 53.050 -0.167 0.000 0.693 84 N CB -1.171 37.237 38.487 -0.132 0.000 1.699 84 N HN 0.594 nan 8.380 nan 0.000 0.666 85 H N -0.214 118.857 119.070 0.003 0.000 2.621 85 H HA 0.312 4.885 4.556 0.029 0.000 0.360 85 H C 0.457 175.780 175.328 -0.008 0.000 1.163 85 H CA -0.697 55.344 56.048 -0.011 0.000 1.194 85 H CB 1.752 31.496 29.762 -0.030 0.000 1.649 85 H HN 0.098 nan 8.280 nan 0.000 0.532 86 D N 0.725 121.185 120.400 0.101 0.000 2.110 86 D HA 0.014 4.671 4.640 0.028 0.000 0.202 86 D C 0.466 176.792 176.300 0.044 0.000 0.975 86 D CA 1.018 55.050 54.000 0.053 0.000 0.839 86 D CB 0.710 41.525 40.800 0.025 0.000 0.996 86 D HN 0.253 nan 8.370 nan 0.000 0.464 87 L N 1.245 122.481 121.223 0.022 0.000 2.349 87 L HA 0.327 4.684 4.340 0.028 0.000 0.278 87 L C -1.214 175.601 176.870 -0.092 0.000 0.996 87 L CA -0.572 54.252 54.840 -0.027 0.000 0.825 87 L CB 2.280 44.305 42.059 -0.057 0.000 1.243 87 L HN -0.307 nan 8.230 nan 0.000 0.412 88 V N 5.036 124.876 119.914 -0.124 0.000 2.459 88 V HA 0.499 4.636 4.120 0.028 0.000 0.295 88 V C -0.317 175.553 176.094 -0.372 0.000 1.029 88 V CA -0.651 61.469 62.300 -0.300 0.000 0.874 88 V CB 1.971 33.639 31.823 -0.258 0.000 0.985 88 V HN 0.417 nan 8.190 nan 0.000 0.438 89 V N 5.094 124.677 119.914 -0.551 0.000 2.443 89 V HA 0.497 4.634 4.120 0.028 0.000 0.293 89 V C -1.016 174.736 176.094 -0.570 0.000 1.021 89 V CA -0.395 61.641 62.300 -0.441 0.000 0.848 89 V CB 1.529 33.152 31.823 -0.333 0.000 0.998 89 V HN 0.690 nan 8.190 nan 0.000 0.424 90 F N 2.747 122.579 119.950 -0.197 0.000 2.388 90 F HA 0.444 4.987 4.527 0.027 0.000 0.358 90 F C 0.390 176.117 175.800 -0.122 0.000 1.122 90 F CA -0.663 57.230 58.000 -0.178 0.000 1.056 90 F CB 1.249 40.021 39.000 -0.380 0.000 1.155 90 F HN 0.397 nan 8.300 nan 0.000 0.461 91 D N 2.905 123.361 120.400 0.094 0.000 2.396 91 D HA 0.407 5.064 4.640 0.028 0.000 0.225 91 D C 0.614 176.976 176.300 0.103 0.000 1.121 91 D CA 0.151 54.187 54.000 0.061 0.000 0.853 91 D CB 0.948 41.760 40.800 0.021 0.000 1.043 91 D HN 0.848 nan 8.370 nan 0.000 0.500 92 G N 3.245 112.107 108.800 0.103 0.000 2.356 92 G HA2 -0.177 3.800 3.960 0.028 0.000 0.233 92 G HA3 -0.177 3.800 3.960 0.028 0.000 0.233 92 G C 0.238 175.213 174.900 0.125 0.000 1.105 92 G CA -0.145 45.020 45.100 0.108 0.000 0.861 92 G HN 0.510 nan 8.290 nan 0.000 0.493 93 V N 0.175 120.166 119.914 0.129 0.000 3.032 93 V HA 0.278 4.415 4.120 0.028 0.000 0.307 93 V C 1.542 177.704 176.094 0.114 0.000 1.097 93 V CA 0.671 63.058 62.300 0.145 0.000 1.191 93 V CB 0.917 32.817 31.823 0.128 0.000 0.964 93 V HN 0.603 nan 8.190 nan 0.000 0.494 94 R N 0.869 121.431 120.500 0.104 0.000 2.555 94 R HA 0.245 4.602 4.340 0.028 0.000 0.312 94 R C 0.102 176.442 176.300 0.067 0.000 0.938 94 R CA 0.480 56.627 56.100 0.080 0.000 1.112 94 R CB 0.729 31.070 30.300 0.069 0.000 1.535 94 R HN 0.832 nan 8.270 nan 0.000 0.525 95 S N -0.922 114.821 115.700 0.071 0.000 2.588 95 S HA 0.387 4.874 4.470 0.028 0.000 0.269 95 S C 0.572 175.207 174.600 0.060 0.000 1.157 95 S CA -0.879 57.353 58.200 0.054 0.000 0.824 95 S CB 1.305 64.526 63.200 0.037 0.000 1.126 95 S HN -0.010 nan 8.310 nan 0.000 0.464 96 L N 1.034 122.283 121.223 0.044 0.000 2.275 96 L HA 0.036 4.393 4.340 0.028 0.000 0.215 96 L C 2.899 179.787 176.870 0.031 0.000 1.119 96 L CA 1.303 56.168 54.840 0.041 0.000 0.790 96 L CB -0.983 41.093 42.059 0.029 0.000 0.919 96 L HN 0.949 nan 8.230 nan 0.000 0.443 97 A N 0.649 123.479 122.820 0.017 0.000 1.865 97 A HA -0.259 4.078 4.320 0.028 0.000 0.217 97 A C 2.165 179.734 177.584 -0.025 0.000 1.191 97 A CA 1.948 53.980 52.037 -0.008 0.000 0.623 97 A CB -0.474 18.517 19.000 -0.015 0.000 0.826 97 A HN 0.437 nan 8.150 nan 0.000 0.444 98 E N -0.450 119.748 120.200 -0.002 0.000 2.077 98 E HA -0.127 4.240 4.350 0.028 0.000 0.193 98 E C 2.008 178.670 176.600 0.104 0.000 0.989 98 E CA 1.366 57.750 56.400 -0.027 0.000 0.800 98 E CB -0.314 29.445 29.700 0.099 0.000 0.746 98 E HN 0.446 nan 8.360 nan 0.000 0.452 99 V N 1.344 121.364 119.914 0.177 0.000 2.261 99 V HA -0.292 3.845 4.120 0.028 0.000 0.246 99 V C 2.660 178.830 176.094 0.127 0.000 1.047 99 V CA 2.453 64.880 62.300 0.212 0.000 1.015 99 V CB -1.378 30.516 31.823 0.119 0.000 0.642 99 V HN 0.468 nan 8.190 nan 0.000 0.446 100 E N 0.217 120.446 120.200 0.047 0.000 2.070 100 E HA -0.340 4.027 4.350 0.028 0.000 0.197 100 E C 2.052 178.642 176.600 -0.017 0.000 1.004 100 E CA 1.779 58.185 56.400 0.011 0.000 0.805 100 E CB -0.697 28.999 29.700 -0.007 0.000 0.744 100 E HN 0.684 nan 8.360 nan 0.000 0.451 101 E N -0.451 119.700 120.200 -0.081 0.000 2.033 101 E HA -0.129 4.238 4.350 0.028 0.000 0.199 101 E C 1.971 178.467 176.600 -0.173 0.000 1.011 101 E CA 1.248 57.540 56.400 -0.179 0.000 0.815 101 E CB -0.656 28.847 29.700 -0.328 0.000 0.755 101 E HN 0.601 nan 8.360 nan 0.000 0.451 102 F N 1.803 121.677 119.950 -0.126 0.000 2.063 102 F HA -0.253 4.290 4.527 0.028 0.000 0.298 102 F C 2.377 178.128 175.800 -0.082 0.000 1.109 102 F CA 1.380 59.289 58.000 -0.153 0.000 1.212 102 F CB -0.484 38.408 39.000 -0.179 0.000 0.973 102 F HN -0.034 nan 8.300 nan 0.000 0.480 103 K N 0.116 120.603 120.400 0.145 0.000 2.001 103 K HA -0.237 4.100 4.320 0.028 0.000 0.214 103 K C 2.217 178.837 176.600 0.033 0.000 1.050 103 K CA 1.737 58.062 56.287 0.063 0.000 0.934 103 K CB -0.831 31.688 32.500 0.033 0.000 0.718 103 K HN 0.261 nan 8.250 nan 0.000 0.443 104 R N 1.089 121.595 120.500 0.010 0.000 2.096 104 R HA -0.139 4.218 4.340 0.028 0.000 0.240 104 R C 2.489 178.787 176.300 -0.003 0.000 1.139 104 R CA 1.453 57.550 56.100 -0.006 0.000 0.952 104 R CB -0.362 29.922 30.300 -0.026 0.000 0.854 104 R HN 0.102 nan 8.270 nan 0.000 0.436 105 L N 0.248 121.465 121.223 -0.009 0.000 2.027 105 L HA -0.135 4.222 4.340 0.028 0.000 0.206 105 L C 2.278 179.173 176.870 0.042 0.000 1.074 105 L CA 1.172 56.013 54.840 0.001 0.000 0.745 105 L CB -0.113 41.925 42.059 -0.034 0.000 0.898 105 L HN 0.242 nan 8.230 nan 0.000 0.433 106 L N -2.205 119.063 121.223 0.074 0.000 2.408 106 L HA 0.324 4.681 4.340 0.028 0.000 0.215 106 L C 1.257 178.169 176.870 0.069 0.000 1.081 106 L CA 0.548 55.449 54.840 0.101 0.000 0.840 106 L CB 0.021 42.181 42.059 0.168 0.000 1.002 106 L HN 0.400 nan 8.230 nan 0.000 0.468 107 G N 0.890 109.717 108.800 0.045 0.000 2.246 107 G HA2 -0.227 3.750 3.960 0.028 0.000 0.196 107 G HA3 -0.227 3.750 3.960 0.028 0.000 0.196 107 G C -0.632 174.266 174.900 -0.003 0.000 1.180 107 G CA 0.201 45.314 45.100 0.022 0.000 1.291 107 G HN 0.257 nan 8.290 nan 0.000 0.508 108 D N -0.782 119.607 120.400 -0.018 0.000 2.486 108 D HA 0.319 4.976 4.640 0.028 0.000 0.243 108 D C 1.297 177.516 176.300 -0.134 0.000 1.146 108 D CA 0.956 54.919 54.000 -0.062 0.000 0.821 108 D CB 0.324 41.103 40.800 -0.034 0.000 1.201 108 D HN 0.341 nan 8.370 nan 0.000 0.525 109 S N 0.510 116.162 115.700 -0.080 0.000 2.768 109 S HA 0.219 4.706 4.470 0.028 0.000 0.246 109 S C 0.070 174.558 174.600 -0.187 0.000 1.006 109 S CA -0.360 57.788 58.200 -0.087 0.000 1.075 109 S CB -0.083 63.188 63.200 0.118 0.000 0.786 109 S HN 0.124 nan 8.310 nan 0.000 0.468 110 V N 2.736 122.451 119.914 -0.331 0.000 2.364 110 V HA 0.383 4.520 4.120 0.028 0.000 0.272 110 V C -0.836 175.032 176.094 -0.378 0.000 1.036 110 V CA -0.580 61.598 62.300 -0.203 0.000 0.880 110 V CB 0.110 31.889 31.823 -0.073 0.000 0.991 110 V HN 0.384 nan 8.190 nan 0.000 0.460 111 Y N 4.218 124.558 120.300 0.067 0.000 2.429 111 Y HA 0.615 5.182 4.550 0.028 0.000 0.342 111 Y C 0.239 176.199 175.900 0.100 0.000 1.004 111 Y CA -1.080 57.082 58.100 0.103 0.000 1.075 111 Y CB 1.518 40.075 38.460 0.161 0.000 1.214 111 Y HN 0.434 nan 8.280 nan 0.000 0.455 112 I N 3.800 124.517 120.570 0.246 0.000 2.325 112 I HA 0.301 4.488 4.170 0.028 0.000 0.291 112 I C -0.776 175.492 176.117 0.252 0.000 1.019 112 I CA -0.704 60.711 61.300 0.191 0.000 1.302 112 I CB 0.666 38.743 38.000 0.128 0.000 1.401 112 I HN 0.257 nan 8.210 nan 0.000 0.485 113 V N 6.451 126.514 119.914 0.249 0.000 2.350 113 V HA 0.471 4.608 4.120 0.028 0.000 0.285 113 V C 0.459 176.686 176.094 0.222 0.000 1.014 113 V CA -0.591 61.869 62.300 0.267 0.000 0.831 113 V CB 1.420 33.446 31.823 0.338 0.000 1.000 113 V HN 0.840 nan 8.190 nan 0.000 0.433 114 A N 5.096 128.023 122.820 0.177 0.000 2.320 114 A HA 0.676 5.013 4.320 0.028 0.000 0.287 114 A C -0.260 177.423 177.584 0.166 0.000 1.181 114 A CA -0.335 51.799 52.037 0.161 0.000 0.831 114 A CB 0.777 19.856 19.000 0.131 0.000 1.102 114 A HN 0.663 nan 8.150 nan 0.000 0.513 115 V N 4.412 124.439 119.914 0.187 0.000 2.334 115 V HA 0.164 4.301 4.120 0.028 0.000 0.267 115 V C 0.060 176.252 176.094 0.163 0.000 1.040 115 V CA -0.164 62.253 62.300 0.194 0.000 0.866 115 V CB 0.152 32.136 31.823 0.267 0.000 1.019 115 V HN 0.955 nan 8.190 nan 0.000 0.468 116 H N 3.129 122.242 119.070 0.072 0.000 2.487 116 H HA 0.691 5.264 4.556 0.028 0.000 0.333 116 H C -0.216 175.116 175.328 0.006 0.000 1.114 116 H CA 0.249 56.316 56.048 0.033 0.000 1.310 116 H CB 1.443 31.219 29.762 0.024 0.000 1.462 116 H HN 0.645 nan 8.280 nan 0.000 0.516 117 S N 4.890 120.050 115.700 -0.899 0.000 2.562 117 S HA 0.305 4.792 4.470 0.028 0.000 0.274 117 S C -2.970 171.196 174.600 -0.723 0.000 1.160 117 S CA -1.237 56.610 58.200 -0.588 0.000 0.933 117 S CB 1.149 64.159 63.200 -0.316 0.000 1.100 117 S HN 0.591 nan 8.310 nan 0.000 0.468 118 P HA 0.348 nan 4.420 nan 0.000 0.278 118 P C -2.283 174.850 177.300 -0.279 0.000 1.238 118 P CA -1.313 61.657 63.100 -0.218 0.000 0.794 118 P CB 0.173 31.843 31.700 -0.050 0.000 0.955 119 P HA -0.332 nan 4.420 nan 0.000 0.210 119 P C 1.783 178.672 177.300 -0.684 0.000 1.151 119 P CA 3.020 65.727 63.100 -0.654 0.000 0.949 119 P CB -0.794 30.616 31.700 -0.483 0.000 0.786 120 K N -0.301 119.908 120.400 -0.318 0.000 2.227 120 K HA -0.246 4.091 4.320 0.028 0.000 0.208 120 K C 2.023 178.570 176.600 -0.089 0.000 1.045 120 K CA 2.401 58.633 56.287 -0.092 0.000 0.931 120 K CB -1.951 30.543 32.500 -0.011 0.000 0.721 120 K HN 0.171 nan 8.250 nan 0.000 0.469 121 I N -0.173 120.308 120.570 -0.148 0.000 2.193 121 I HA -0.196 3.991 4.170 0.028 0.000 0.240 121 I C 2.817 178.863 176.117 -0.119 0.000 1.084 121 I CA 1.184 62.417 61.300 -0.112 0.000 1.365 121 I CB -0.547 37.378 38.000 -0.126 0.000 1.064 121 I HN 0.394 nan 8.210 nan 0.000 0.410 122 R N 0.098 120.472 120.500 -0.211 0.000 2.103 122 R HA -0.220 4.137 4.340 0.028 0.000 0.242 122 R C 2.376 178.668 176.300 -0.013 0.000 1.142 122 R CA 1.678 57.678 56.100 -0.166 0.000 0.960 122 R CB -0.523 29.624 30.300 -0.255 0.000 0.858 122 R HN 0.307 nan 8.270 nan 0.000 0.439 123 Y N 0.793 121.074 120.300 -0.033 0.000 2.049 123 Y HA -0.246 4.321 4.550 0.028 0.000 0.277 123 Y C 2.967 178.853 175.900 -0.023 0.000 1.143 123 Y CA 1.414 59.501 58.100 -0.023 0.000 1.115 123 Y CB -1.335 37.115 38.460 -0.016 0.000 0.975 123 Y HN 0.143 nan 8.280 nan 0.000 0.487 124 K N 0.802 121.284 120.400 0.138 0.000 2.113 124 K HA -0.229 4.108 4.320 0.028 0.000 0.208 124 K C 2.352 178.970 176.600 0.031 0.000 1.047 124 K CA 2.442 58.767 56.287 0.063 0.000 0.928 124 K CB -1.660 30.861 32.500 0.036 0.000 0.716 124 K HN 0.464 nan 8.250 nan 0.000 0.446 125 R N 0.440 120.948 120.500 0.013 0.000 2.082 125 R HA 0.038 4.395 4.340 0.028 0.000 0.234 125 R C 2.674 178.978 176.300 0.008 0.000 1.136 125 R CA 2.077 58.172 56.100 -0.008 0.000 0.935 125 R CB -1.054 29.222 30.300 -0.040 0.000 0.842 125 R HN 0.675 nan 8.270 nan 0.000 0.430 126 M N -0.114 119.505 119.600 0.033 0.000 2.065 126 M HA -0.047 4.450 4.480 0.028 0.000 0.259 126 M C 2.623 178.939 176.300 0.026 0.000 1.069 126 M CA 2.048 57.370 55.300 0.036 0.000 1.110 126 M CB -0.471 32.170 32.600 0.067 0.000 1.328 126 M HN 0.319 nan 8.290 nan 0.000 0.405 127 I N 0.203 120.794 120.570 0.036 0.000 2.290 127 I HA -0.300 3.886 4.170 0.028 0.000 0.253 127 I C 0.929 177.051 176.117 0.008 0.000 1.112 127 I CA 1.404 62.714 61.300 0.018 0.000 1.377 127 I CB -0.317 37.697 38.000 0.023 0.000 1.060 127 I HN 0.344 nan 8.210 nan 0.000 0.428 128 E N 0.959 121.163 120.200 0.007 0.000 2.338 128 E HA 0.197 4.564 4.350 0.028 0.000 0.231 128 E C 0.410 177.007 176.600 -0.006 0.000 1.231 128 E CA -0.169 56.231 56.400 -0.001 0.000 1.490 128 E CB -0.015 29.684 29.700 -0.003 0.000 1.360 128 E HN 0.371 nan 8.360 nan 0.000 0.435 129 R N 1.667 122.164 120.500 -0.004 0.000 2.332 129 R HA 0.324 4.681 4.340 0.028 0.000 0.306 129 R C 0.163 176.458 176.300 -0.008 0.000 1.117 129 R CA -0.486 55.610 56.100 -0.007 0.000 1.108 129 R CB -0.794 29.503 30.300 -0.005 0.000 1.126 129 R HN 0.152 nan 8.270 nan 0.000 0.548 136 K N 0.671 121.055 120.400 -0.026 0.000 2.387 136 K HA 0.663 5.000 4.320 0.028 0.000 0.198 136 K C 0.269 176.843 176.600 -0.044 0.000 1.022 136 K CA 0.792 57.062 56.287 -0.029 0.000 1.128 136 K CB -0.414 32.075 32.500 -0.018 0.000 0.853 136 K HN 0.783 nan 8.250 nan 0.000 0.523 137 E N 0.606 120.774 120.200 -0.053 0.000 2.227 137 E HA 0.511 4.878 4.350 0.028 0.000 0.282 137 E C 0.932 177.466 176.600 -0.110 0.000 1.015 137 E CA -0.246 56.115 56.400 -0.065 0.000 0.823 137 E CB 0.310 29.980 29.700 -0.050 0.000 1.081 137 E HN 0.336 nan 8.360 nan 0.000 0.396 138 I N 1.756 122.248 120.570 -0.130 0.000 2.315 138 I HA -0.263 3.924 4.170 0.028 0.000 0.251 138 I C 2.659 178.639 176.117 -0.229 0.000 1.125 138 I CA 1.997 63.163 61.300 -0.224 0.000 1.392 138 I CB -0.791 37.106 38.000 -0.171 0.000 1.065 138 I HN 0.610 nan 8.210 nan 0.000 0.424 139 S N 0.845 116.465 115.700 -0.133 0.000 2.359 139 S HA -0.299 4.188 4.470 0.028 0.000 0.223 139 S C 2.054 176.591 174.600 -0.105 0.000 1.039 139 S CA 1.601 59.741 58.200 -0.100 0.000 1.042 139 S CB -0.685 62.479 63.200 -0.060 0.000 0.915 139 S HN 0.503 nan 8.310 nan 0.000 0.439 140 E N 1.345 121.487 120.200 -0.097 0.000 2.106 140 E HA 0.045 4.412 4.350 0.028 0.000 0.192 140 E C 1.952 178.499 176.600 -0.088 0.000 0.984 140 E CA 1.019 57.376 56.400 -0.073 0.000 0.806 140 E CB -0.495 29.173 29.700 -0.053 0.000 0.750 140 E HN 0.652 nan 8.360 nan 0.000 0.458 141 L N -0.035 121.088 121.223 -0.166 0.000 1.994 141 L HA -0.161 4.196 4.340 0.028 0.000 0.208 141 L C 2.435 179.207 176.870 -0.163 0.000 1.071 141 L CA 1.188 55.909 54.840 -0.200 0.000 0.745 141 L CB -0.541 41.244 42.059 -0.456 0.000 0.892 141 L HN 0.190 nan 8.230 nan 0.000 0.431 142 I N 0.062 120.475 120.570 -0.261 0.000 2.194 142 I HA -0.371 3.816 4.170 0.028 0.000 0.246 142 I C 3.362 179.480 176.117 0.002 0.000 1.093 142 I CA 1.723 62.974 61.300 -0.081 0.000 1.355 142 I CB -0.762 37.189 38.000 -0.081 0.000 1.046 142 I HN 0.298 nan 8.210 nan 0.000 0.413 143 R N 1.089 121.575 120.500 -0.023 0.000 2.080 143 R HA -0.169 4.188 4.340 0.028 0.000 0.236 143 R C 2.609 178.921 176.300 0.020 0.000 1.137 143 R CA 2.251 58.351 56.100 0.001 0.000 0.943 143 R CB -1.970 28.324 30.300 -0.009 0.000 0.846 143 R HN 0.505 nan 8.270 nan 0.000 0.431 144 R N 1.445 121.956 120.500 0.018 0.000 2.105 144 R HA -0.154 4.203 4.340 0.028 0.000 0.239 144 R C 2.166 178.503 176.300 0.063 0.000 1.135 144 R CA 1.921 58.044 56.100 0.038 0.000 0.967 144 R CB -1.378 28.943 30.300 0.035 0.000 0.861 144 R HN 0.686 nan 8.270 nan 0.000 0.442 145 D N -0.302 120.152 120.400 0.091 0.000 2.117 145 D HA -0.088 4.569 4.640 0.028 0.000 0.197 145 D C 2.591 178.937 176.300 0.076 0.000 0.987 145 D CA 2.281 56.346 54.000 0.107 0.000 0.829 145 D CB -0.316 40.584 40.800 0.166 0.000 0.961 145 D HN 0.597 nan 8.370 nan 0.000 0.460 146 R N 0.948 121.486 120.500 0.064 0.000 2.075 146 R HA -0.063 4.294 4.340 0.028 0.000 0.232 146 R C 2.296 178.622 176.300 0.042 0.000 1.126 146 R CA 2.263 58.393 56.100 0.049 0.000 0.963 146 R CB -1.840 28.484 30.300 0.039 0.000 0.858 146 R HN 0.447 nan 8.270 nan 0.000 0.435 147 E N 0.939 121.164 120.200 0.040 0.000 2.085 147 E HA -0.257 4.110 4.350 0.028 0.000 0.194 147 E C 1.905 178.530 176.600 0.042 0.000 0.994 147 E CA 1.747 58.169 56.400 0.037 0.000 0.801 147 E CB -0.548 29.174 29.700 0.036 0.000 0.743 147 E HN 0.786 nan 8.360 nan 0.000 0.453 148 E N -0.160 120.069 120.200 0.049 0.000 2.106 148 E HA 0.010 4.377 4.350 0.028 0.000 0.192 148 E C 2.047 178.677 176.600 0.050 0.000 0.984 148 E CA 0.811 57.242 56.400 0.052 0.000 0.806 148 E CB -0.233 29.502 29.700 0.059 0.000 0.750 148 E HN 0.558 nan 8.360 nan 0.000 0.458 149 L N -0.089 121.164 121.223 0.050 0.000 2.093 149 L HA -0.158 4.199 4.340 0.028 0.000 0.208 149 L C 2.739 179.632 176.870 0.038 0.000 1.085 149 L CA 1.643 56.511 54.840 0.046 0.000 0.755 149 L CB -0.669 41.419 42.059 0.047 0.000 0.904 149 L HN 0.191 nan 8.230 nan 0.000 0.435 150 K N 0.455 120.876 120.400 0.035 0.000 2.281 150 K HA -0.126 4.211 4.320 0.028 0.000 0.203 150 K C 1.790 178.407 176.600 0.028 0.000 1.046 150 K CA 1.474 57.778 56.287 0.029 0.000 0.938 150 K CB -0.987 31.529 32.500 0.026 0.000 0.737 150 K HN 0.312 nan 8.250 nan 0.000 0.458 151 L N -1.427 119.816 121.223 0.033 0.000 2.313 151 L HA 0.174 4.531 4.340 0.028 0.000 0.214 151 L C 1.898 178.788 176.870 0.033 0.000 1.119 151 L CA 1.052 55.911 54.840 0.033 0.000 0.809 151 L CB 0.313 42.395 42.059 0.039 0.000 0.933 151 L HN 0.616 nan 8.230 nan 0.000 0.449 152 G N -0.715 108.107 108.800 0.036 0.000 2.154 152 G HA2 -0.262 3.715 3.960 0.028 0.000 0.186 152 G HA3 -0.262 3.715 3.960 0.028 0.000 0.186 152 G C 0.804 175.731 174.900 0.044 0.000 1.000 152 G CA 0.169 45.291 45.100 0.036 0.000 0.664 152 G HN 0.277 nan 8.290 nan 0.000 0.513 153 I N 1.036 121.637 120.570 0.051 0.000 2.423 153 I HA 0.020 4.207 4.170 0.028 0.000 0.254 153 I C 2.582 178.734 176.117 0.059 0.000 1.151 153 I CA 2.261 63.597 61.300 0.061 0.000 1.421 153 I CB -0.184 37.856 38.000 0.066 0.000 1.079 153 I HN 0.254 nan 8.210 nan 0.000 0.431 154 G N 0.265 109.095 108.800 0.051 0.000 2.440 154 G HA2 -0.266 3.711 3.960 0.028 0.000 0.218 154 G HA3 -0.266 3.711 3.960 0.028 0.000 0.218 154 G C 1.419 176.342 174.900 0.038 0.000 1.154 154 G CA 0.940 46.068 45.100 0.046 0.000 0.767 154 G HN 0.532 nan 8.290 nan 0.000 0.552 155 E N 0.132 120.353 120.200 0.036 0.000 2.152 155 E HA -0.036 4.330 4.350 0.028 0.000 0.192 155 E C 2.626 179.248 176.600 0.036 0.000 0.983 155 E CA 0.715 57.133 56.400 0.030 0.000 0.818 155 E CB -0.088 29.628 29.700 0.027 0.000 0.758 155 E HN 0.345 nan 8.360 nan 0.000 0.467 156 V N 1.515 121.457 119.914 0.048 0.000 2.427 156 V HA -0.231 3.906 4.120 0.028 0.000 0.248 156 V C 2.206 178.336 176.094 0.060 0.000 1.051 156 V CA 1.395 63.730 62.300 0.058 0.000 1.048 156 V CB -0.392 31.474 31.823 0.072 0.000 0.666 156 V HN 0.244 nan 8.190 nan 0.000 0.456 157 I N 0.489 121.094 120.570 0.059 0.000 2.233 157 I HA -0.172 4.015 4.170 0.028 0.000 0.243 157 I C 2.699 178.833 176.117 0.029 0.000 1.093 157 I CA 1.338 62.672 61.300 0.056 0.000 1.380 157 I CB -0.556 37.483 38.000 0.065 0.000 1.067 157 I HN 0.266 nan 8.210 nan 0.000 0.413 158 A N 0.651 123.483 122.820 0.020 0.000 1.940 158 A HA -0.190 4.147 4.320 0.028 0.000 0.219 158 A C 2.082 179.668 177.584 0.003 0.000 1.176 158 A CA 1.553 53.592 52.037 0.004 0.000 0.631 158 A CB -0.341 18.662 19.000 0.005 0.000 0.814 158 A HN 0.345 nan 8.150 nan 0.000 0.446 159 M N -0.200 119.408 119.600 0.014 0.000 2.505 159 M HA 0.312 4.809 4.480 0.028 0.000 0.230 159 M C 0.945 177.256 176.300 0.018 0.000 1.153 159 M CA -0.293 55.014 55.300 0.011 0.000 0.997 159 M CB -1.577 31.032 32.600 0.016 0.000 1.606 159 M HN 0.375 nan 8.290 nan 0.000 0.481 160 A N 1.123 123.959 122.820 0.027 0.000 2.547 160 A HA 0.024 4.361 4.320 0.028 0.000 0.233 160 A C 0.719 178.306 177.584 0.006 0.000 1.067 160 A CA 0.436 52.501 52.037 0.046 0.000 0.763 160 A CB 0.206 19.242 19.000 0.061 0.000 1.007 160 A HN 0.348 nan 8.150 nan 0.000 0.506 161 D N -1.220 119.203 120.400 0.039 0.000 2.301 161 D HA 0.206 4.863 4.640 0.028 0.000 0.206 161 D C -0.626 175.398 176.300 -0.460 0.000 0.979 161 D CA 1.570 55.507 54.000 -0.106 0.000 0.874 161 D CB 0.070 40.958 40.800 0.146 0.000 0.968 161 D HN 0.533 nan 8.370 nan 0.000 0.510 162 Y N -0.818 119.514 120.300 0.053 0.000 2.513 162 Y HA 0.482 5.048 4.550 0.028 0.000 0.340 162 Y C -0.788 175.121 175.900 0.014 0.000 1.055 162 Y CA -0.928 57.182 58.100 0.016 0.000 1.020 162 Y CB 1.946 40.403 38.460 -0.005 0.000 1.301 162 Y HN -0.346 nan 8.280 nan 0.000 0.453 163 I N 4.344 124.998 120.570 0.140 0.000 2.439 163 I HA 0.406 4.593 4.170 0.028 0.000 0.285 163 I C -0.917 175.240 176.117 0.066 0.000 1.021 163 I CA -0.417 60.939 61.300 0.094 0.000 1.091 163 I CB 1.258 39.289 38.000 0.052 0.000 1.242 163 I HN 0.422 nan 8.210 nan 0.000 0.439 164 I N 5.416 126.008 120.570 0.035 0.000 2.371 164 I HA 0.237 4.424 4.170 0.028 0.000 0.290 164 I C 0.866 177.052 176.117 0.115 0.000 1.028 164 I CA -0.155 61.145 61.300 -0.000 0.000 1.345 164 I CB 1.371 39.272 38.000 -0.165 0.000 1.407 164 I HN 0.568 nan 8.210 nan 0.000 0.501 165 T N 2.825 117.452 114.554 0.123 0.000 2.927 165 T HA 0.502 4.869 4.350 0.028 0.000 0.281 165 T C -0.430 174.372 174.700 0.170 0.000 0.998 165 T CA -0.802 61.396 62.100 0.164 0.000 1.019 165 T CB 1.344 70.313 68.868 0.169 0.000 1.061 165 T HN 0.741 nan 8.240 nan 0.000 0.518 166 N N 0.856 119.605 118.700 0.081 0.000 2.793 166 N HA 0.202 4.959 4.740 0.028 0.000 0.251 166 N C -1.929 173.546 175.510 -0.058 0.000 1.308 166 N CA -0.680 52.388 53.050 0.029 0.000 0.781 166 N CB 0.582 39.053 38.487 -0.026 0.000 1.439 166 N HN 0.762 nan 8.380 nan 0.000 0.562 167 D N 0.602 120.988 120.400 -0.024 0.000 2.354 167 D HA 0.638 5.295 4.640 0.028 0.000 0.247 167 D C -0.289 176.006 176.300 -0.008 0.000 1.138 167 D CA 0.068 54.049 54.000 -0.032 0.000 0.958 167 D CB 0.657 41.447 40.800 -0.017 0.000 1.144 167 D HN 0.534 nan 8.370 nan 0.000 0.458 168 S N -0.323 115.372 115.700 -0.007 0.000 3.161 168 S HA -0.152 4.335 4.470 0.028 0.000 0.856 168 S C -0.049 174.571 174.600 0.034 0.000 1.047 168 S CA -0.142 58.066 58.200 0.014 0.000 1.225 168 S CB -1.268 61.944 63.200 0.020 0.000 0.864 168 S HN 1.065 nan 8.310 nan 0.000 0.251 169 N N 0.482 119.211 118.700 0.048 0.000 2.776 169 N HA -0.264 4.493 4.740 0.028 0.000 0.292 169 N C 0.581 176.170 175.510 0.133 0.000 1.561 169 N CA 1.073 54.171 53.050 0.080 0.000 1.336 169 N CB -0.089 38.429 38.487 0.051 0.000 0.970 169 N HN 0.877 nan 8.380 nan 0.000 0.524 170 Y N 3.501 123.834 120.300 0.054 0.000 2.181 170 Y HA -0.150 4.417 4.550 0.028 0.000 0.288 170 Y C 2.168 178.155 175.900 0.145 0.000 1.146 170 Y CA 2.009 60.177 58.100 0.112 0.000 1.164 170 Y CB -0.081 38.427 38.460 0.081 0.000 0.982 170 Y HN 0.649 nan 8.280 nan 0.000 0.515 171 E N 0.731 120.911 120.200 -0.034 0.000 2.118 171 E HA -0.197 4.170 4.350 0.028 0.000 0.195 171 E C 2.006 178.528 176.600 -0.130 0.000 0.992 171 E CA 1.177 57.495 56.400 -0.137 0.000 0.804 171 E CB -0.149 29.546 29.700 -0.009 0.000 0.741 171 E HN 0.536 nan 8.360 nan 0.000 0.458 172 E N 0.128 120.302 120.200 -0.043 0.000 2.019 172 E HA -0.211 4.156 4.350 0.028 0.000 0.208 172 E C 1.972 178.547 176.600 -0.042 0.000 1.030 172 E CA 1.017 57.404 56.400 -0.022 0.000 0.856 172 E CB -0.899 28.820 29.700 0.031 0.000 0.781 172 E HN 0.266 nan 8.360 nan 0.000 0.471 173 F N 2.142 121.998 119.950 -0.157 0.000 2.063 173 F HA -0.370 4.174 4.527 0.028 0.000 0.298 173 F C 2.531 178.187 175.800 -0.239 0.000 1.105 173 F CA 2.769 60.670 58.000 -0.165 0.000 1.215 173 F CB -0.603 38.339 39.000 -0.096 0.000 0.972 173 F HN 0.048 nan 8.300 nan 0.000 0.483 174 K N 0.389 120.518 120.400 -0.451 0.000 2.052 174 K HA -0.301 4.036 4.320 0.028 0.000 0.215 174 K C 2.325 178.696 176.600 -0.382 0.000 1.053 174 K CA 2.993 58.966 56.287 -0.523 0.000 0.934 174 K CB -0.745 31.387 32.500 -0.614 0.000 0.717 174 K HN 0.297 nan 8.250 nan 0.000 0.450 175 R N -0.077 120.254 120.500 -0.281 0.000 2.066 175 R HA 0.018 4.375 4.340 0.028 0.000 0.232 175 R C 2.686 178.847 176.300 -0.232 0.000 1.131 175 R CA 2.294 58.271 56.100 -0.206 0.000 0.955 175 R CB -1.944 28.272 30.300 -0.140 0.000 0.851 175 R HN 0.598 nan 8.270 nan 0.000 0.432 176 R N 0.110 120.460 120.500 -0.250 0.000 2.170 176 R HA -0.099 4.258 4.340 0.028 0.000 0.242 176 R C 2.590 178.661 176.300 -0.381 0.000 1.145 176 R CA 1.824 57.770 56.100 -0.255 0.000 0.984 176 R CB -2.071 28.110 30.300 -0.198 0.000 0.869 176 R HN 0.730 nan 8.270 nan 0.000 0.455 177 C N -0.882 118.099 119.300 -0.530 0.000 2.541 177 C HA 0.113 4.590 4.460 0.028 0.000 0.282 177 C C 3.372 178.177 174.990 -0.308 0.000 1.263 177 C CA 1.231 59.899 59.018 -0.584 0.000 1.709 177 C CB -0.612 26.759 27.740 -0.615 0.000 2.097 177 C HN 0.779 nan 8.230 nan 0.000 0.480 178 E N 1.696 121.761 120.200 -0.226 0.000 2.108 178 E HA -0.355 4.012 4.350 0.028 0.000 0.203 178 E C 1.683 178.195 176.600 -0.147 0.000 1.022 178 E CA 2.214 58.529 56.400 -0.141 0.000 0.823 178 E CB -1.057 28.570 29.700 -0.122 0.000 0.744 178 E HN 0.931 nan 8.360 nan 0.000 0.456 179 E N -0.244 119.853 120.200 -0.172 0.000 2.015 179 E HA -0.084 4.283 4.350 0.028 0.000 0.191 179 E C 2.228 178.699 176.600 -0.214 0.000 0.991 179 E CA 1.282 57.586 56.400 -0.161 0.000 0.802 179 E CB -0.513 29.110 29.700 -0.130 0.000 0.759 179 E HN 0.298 nan 8.360 nan 0.000 0.447 180 V N 2.119 121.865 119.914 -0.281 0.000 2.660 180 V HA -0.255 3.882 4.120 0.028 0.000 0.257 180 V C 2.268 178.097 176.094 -0.441 0.000 1.088 180 V CA 2.231 64.277 62.300 -0.423 0.000 1.106 180 V CB -0.958 30.607 31.823 -0.429 0.000 0.686 180 V HN 0.482 nan 8.190 nan 0.000 0.481 181 T N -1.137 113.268 114.554 -0.248 0.000 2.770 181 T HA -0.127 4.240 4.350 0.028 0.000 0.258 181 T C 1.666 176.257 174.700 -0.181 0.000 1.039 181 T CA 1.257 63.273 62.100 -0.140 0.000 1.143 181 T CB -0.298 68.562 68.868 -0.012 0.000 0.866 181 T HN 0.388 nan 8.240 nan 0.000 0.428 182 D N 1.444 121.750 120.400 -0.157 0.000 2.117 182 D HA -0.022 4.635 4.640 0.028 0.000 0.198 182 D C 2.579 178.787 176.300 -0.154 0.000 0.982 182 D CA 1.303 55.224 54.000 -0.131 0.000 0.828 182 D CB -0.324 40.418 40.800 -0.096 0.000 0.967 182 D HN 0.380 nan 8.370 nan 0.000 0.464 183 R N 0.609 120.996 120.500 -0.189 0.000 2.397 183 R HA 0.006 4.363 4.340 0.028 0.000 0.213 183 R C 2.029 178.186 176.300 -0.239 0.000 1.102 183 R CA 0.786 56.784 56.100 -0.169 0.000 1.040 183 R CB -1.238 28.982 30.300 -0.133 0.000 0.844 183 R HN 0.214 nan 8.270 nan 0.000 0.478 184 V N -1.318 118.392 119.914 -0.341 0.000 3.307 184 V HA 0.319 4.456 4.120 0.028 0.000 0.244 184 V C 1.021 176.943 176.094 -0.288 0.000 1.196 184 V CA 0.233 62.278 62.300 -0.424 0.000 1.132 184 V CB 0.384 31.877 31.823 -0.549 0.000 0.875 184 V HN 0.491 nan 8.190 nan 0.000 0.468 185 L N 0.000 121.108 121.223 -0.191 0.000 2.949 185 L HA 0.000 4.357 4.340 0.028 0.000 0.249 185 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 185 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502