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 2dok_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPEFMELEI RPLFLVPDTN GFIDHLASLA RLLESRKYIL VVPLIVINEL DATA SEQUENCE DGLAKXXXXX XXAGGYARVV QEKARKSIEF LEQRFESRDS CLRALTSRGN DATA SEQUENCE ELESIAFRSE DIXXXXGNND DLILSCCLHY CKDKAKDFMP AXXXEPIRLL DATA SEQUENCE REVVLLTDDR NLRVKALTRN VPVRDIPAFL TWAQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 S N 2.294 118.027 115.700 0.055 0.000 2.572 2 S HA 0.503 4.985 4.470 0.020 0.000 0.267 2 S C -1.695 172.962 174.600 0.095 0.000 1.361 2 S CA -0.488 57.758 58.200 0.077 0.000 1.009 2 S CB 0.294 63.550 63.200 0.093 0.000 0.888 2 S HN 0.456 nan 8.310 nan 0.000 0.553 3 P HA 0.188 nan 4.420 nan 0.000 0.266 3 P C -0.397 177.018 177.300 0.191 0.000 1.195 3 P CA -0.048 63.122 63.100 0.118 0.000 0.768 3 P CB 0.238 32.002 31.700 0.105 0.000 0.838 4 E N 1.672 121.941 120.200 0.117 0.000 2.343 4 E HA 0.440 4.802 4.350 0.020 0.000 0.269 4 E C -0.498 176.196 176.600 0.156 0.000 1.047 4 E CA -0.264 56.157 56.400 0.035 0.000 0.874 4 E CB 0.503 30.192 29.700 -0.018 0.000 1.033 4 E HN 0.397 nan 8.360 nan 0.000 0.409 5 F N -0.888 119.088 119.950 0.044 0.000 2.645 5 F HA 0.460 4.993 4.527 0.009 0.000 0.310 5 F C -0.577 175.262 175.800 0.065 0.000 1.102 5 F CA -1.606 56.423 58.000 0.049 0.000 0.952 5 F CB 0.737 39.758 39.000 0.035 0.000 1.326 5 F HN 0.278 nan 8.300 nan 0.000 0.456 6 M N 0.603 120.341 119.600 0.230 0.000 2.314 6 M HA 0.685 5.177 4.480 0.020 0.000 0.342 6 M C -1.415 175.007 176.300 0.203 0.000 1.171 6 M CA -0.016 55.373 55.300 0.147 0.000 1.098 6 M CB 1.751 34.465 32.600 0.190 0.000 1.559 6 M HN 0.796 nan 8.290 nan 0.000 0.459 7 E N 2.615 122.874 120.200 0.099 0.000 2.299 7 E HA 0.694 5.056 4.350 0.020 0.000 0.265 7 E C -1.469 175.162 176.600 0.051 0.000 0.911 7 E CA -0.936 55.532 56.400 0.113 0.000 0.789 7 E CB 2.820 32.583 29.700 0.105 0.000 1.246 7 E HN 0.677 nan 8.360 nan 0.000 0.427 8 L N 1.649 122.904 121.223 0.054 0.000 2.333 8 L HA 0.400 4.752 4.340 0.020 0.000 0.280 8 L C -0.408 176.482 176.870 0.033 0.000 1.004 8 L CA -0.877 53.983 54.840 0.034 0.000 0.820 8 L CB 1.534 43.617 42.059 0.041 0.000 1.247 8 L HN 0.460 nan 8.230 nan 0.000 0.416 9 E N 3.820 124.034 120.200 0.024 0.000 2.052 9 E HA 0.338 4.700 4.350 0.020 0.000 0.283 9 E C -0.809 175.822 176.600 0.051 0.000 1.071 9 E CA 0.010 56.431 56.400 0.034 0.000 0.851 9 E CB 0.432 30.145 29.700 0.023 0.000 1.066 9 E HN 0.358 nan 8.360 nan 0.000 0.396 10 I N 5.171 125.778 120.570 0.061 0.000 2.297 10 I HA 0.333 4.515 4.170 0.020 0.000 0.291 10 I C 0.314 176.503 176.117 0.119 0.000 1.033 10 I CA -0.373 60.971 61.300 0.073 0.000 1.253 10 I CB 0.843 38.867 38.000 0.040 0.000 1.396 10 I HN 0.310 nan 8.210 nan 0.000 0.476 11 R N 8.035 128.617 120.500 0.135 0.000 2.629 11 R HA 0.392 4.744 4.340 0.020 0.000 0.275 11 R C -2.761 173.656 176.300 0.195 0.000 1.719 11 R CA -1.514 54.688 56.100 0.169 0.000 1.472 11 R CB 1.094 31.462 30.300 0.114 0.000 1.237 11 R HN 0.238 nan 8.270 nan 0.000 0.589 12 P HA -0.015 nan 4.420 nan 0.000 0.267 12 P C -0.513 176.981 177.300 0.323 0.000 1.209 12 P CA -0.078 63.217 63.100 0.325 0.000 0.763 12 P CB 1.081 33.098 31.700 0.528 0.000 0.816 13 L N 3.790 125.090 121.223 0.127 0.000 2.658 13 L HA 0.431 4.784 4.340 0.020 0.000 0.201 13 L C -0.390 176.324 176.870 -0.260 0.000 1.050 13 L CA 0.867 55.637 54.840 -0.117 0.000 0.893 13 L CB -0.105 41.664 42.059 -0.484 0.000 1.503 13 L HN 0.044 nan 8.230 nan 0.000 0.485 14 F N 2.416 122.347 119.950 -0.032 0.000 2.405 14 F HA 0.562 5.100 4.527 0.020 0.000 0.355 14 F C -0.312 175.371 175.800 -0.195 0.000 1.121 14 F CA -0.502 57.380 58.000 -0.196 0.000 1.112 14 F CB 0.733 39.384 39.000 -0.583 0.000 1.126 14 F HN -0.204 nan 8.300 nan 0.000 0.481 15 L N 4.373 125.577 121.223 -0.031 0.000 2.322 15 L HA 0.674 5.026 4.340 0.020 0.000 0.281 15 L C -0.862 175.953 176.870 -0.091 0.000 1.014 15 L CA -0.986 53.751 54.840 -0.172 0.000 0.815 15 L CB 1.875 43.744 42.059 -0.316 0.000 1.247 15 L HN 0.274 nan 8.230 nan 0.000 0.421 16 V N 4.339 124.196 119.914 -0.095 0.000 2.349 16 V HA 0.393 4.526 4.120 0.020 0.000 0.284 16 V C -2.128 173.953 176.094 -0.022 0.000 1.014 16 V CA -1.344 60.949 62.300 -0.012 0.000 0.826 16 V CB 1.610 33.448 31.823 0.026 0.000 1.009 16 V HN 0.582 nan 8.190 nan 0.000 0.431 17 P HA 0.434 nan 4.420 nan 0.000 0.283 17 P C -1.260 176.104 177.300 0.108 0.000 1.271 17 P CA -0.351 62.751 63.100 0.003 0.000 0.841 17 P CB 1.672 33.313 31.700 -0.099 0.000 1.122 18 D N -0.818 119.637 120.400 0.092 0.000 2.478 18 D HA 0.175 4.827 4.640 0.020 0.000 0.263 18 D C 0.969 177.405 176.300 0.227 0.000 1.153 18 D CA -0.429 53.651 54.000 0.135 0.000 1.038 18 D CB -0.679 40.171 40.800 0.083 0.000 1.120 18 D HN 0.150 nan 8.370 nan 0.000 0.564 19 T N -0.686 113.984 114.554 0.194 0.000 2.777 19 T HA -0.123 4.239 4.350 0.020 0.000 0.266 19 T C 1.519 176.345 174.700 0.211 0.000 1.040 19 T CA 0.957 63.190 62.100 0.221 0.000 1.141 19 T CB -0.391 68.549 68.868 0.119 0.000 0.868 19 T HN 0.411 nan 8.240 nan 0.000 0.444 20 N N 0.807 119.588 118.700 0.135 0.000 2.205 20 N HA -0.096 4.656 4.740 0.020 0.000 0.186 20 N C 2.174 177.736 175.510 0.086 0.000 1.015 20 N CA 1.247 54.354 53.050 0.095 0.000 0.862 20 N CB -0.395 38.135 38.487 0.073 0.000 0.986 20 N HN 0.492 nan 8.380 nan 0.000 0.429 21 G N -0.057 108.799 108.800 0.093 0.000 2.440 21 G HA2 -0.215 3.758 3.960 0.020 0.000 0.218 21 G HA3 -0.215 3.758 3.960 0.020 0.000 0.218 21 G C 1.311 176.163 174.900 -0.081 0.000 1.154 21 G CA 0.368 45.482 45.100 0.023 0.000 0.767 21 G HN 0.231 nan 8.290 nan 0.000 0.552 22 F N 0.630 120.607 119.950 0.045 0.000 2.146 22 F HA 0.059 4.599 4.527 0.021 0.000 0.298 22 F C 2.628 178.419 175.800 -0.014 0.000 1.096 22 F CA 0.442 58.456 58.000 0.023 0.000 1.275 22 F CB -0.122 38.905 39.000 0.045 0.000 1.008 22 F HN 0.002 nan 8.300 nan 0.000 0.480 23 I N 0.119 120.783 120.570 0.157 0.000 2.179 23 I HA -0.256 3.927 4.170 0.020 0.000 0.242 23 I C 1.685 177.773 176.117 -0.049 0.000 1.088 23 I CA 1.668 62.998 61.300 0.048 0.000 1.357 23 I CB -1.081 36.944 38.000 0.040 0.000 1.051 23 I HN 0.131 nan 8.210 nan 0.000 0.409 24 D N -1.180 119.137 120.400 -0.139 0.000 2.338 24 D HA -0.001 4.651 4.640 0.020 0.000 0.208 24 D C 1.140 177.107 176.300 -0.555 0.000 0.997 24 D CA 0.876 54.643 54.000 -0.389 0.000 0.880 24 D CB 0.170 40.628 40.800 -0.569 0.000 0.980 24 D HN 0.390 nan 8.370 nan 0.000 0.509 25 H N -0.014 119.020 119.070 -0.060 0.000 2.750 25 H HA 0.133 4.702 4.556 0.021 0.000 0.239 25 H C 1.373 176.608 175.328 -0.156 0.000 1.210 25 H CA -0.333 55.657 56.048 -0.097 0.000 0.936 25 H CB 0.521 30.220 29.762 -0.105 0.000 2.074 25 H HN -0.027 nan 8.280 nan 0.000 0.622 26 L N 1.513 122.696 121.223 -0.065 0.000 2.043 26 L HA -0.153 4.199 4.340 0.020 0.000 0.212 26 L C 2.322 179.059 176.870 -0.222 0.000 1.075 26 L CA 2.177 56.924 54.840 -0.155 0.000 0.752 26 L CB -0.496 41.504 42.059 -0.098 0.000 0.891 26 L HN 0.294 nan 8.230 nan 0.000 0.432 27 A N -1.729 121.011 122.820 -0.132 0.000 1.902 27 A HA -0.185 4.148 4.320 0.020 0.000 0.217 27 A C 2.381 179.905 177.584 -0.100 0.000 1.181 27 A CA 1.982 53.946 52.037 -0.122 0.000 0.623 27 A CB -0.904 18.062 19.000 -0.057 0.000 0.818 27 A HN 0.544 nan 8.150 nan 0.000 0.443 28 S N -0.072 115.592 115.700 -0.060 0.000 2.368 28 S HA -0.068 4.414 4.470 0.020 0.000 0.224 28 S C 1.819 176.373 174.600 -0.078 0.000 1.029 28 S CA 1.348 59.517 58.200 -0.051 0.000 0.988 28 S CB -0.456 62.714 63.200 -0.049 0.000 0.838 28 S HN 0.509 nan 8.310 nan 0.000 0.462 29 L N 1.170 122.307 121.223 -0.142 0.000 2.042 29 L HA -0.166 4.187 4.340 0.020 0.000 0.210 29 L C 2.800 179.624 176.870 -0.077 0.000 1.076 29 L CA 1.239 55.984 54.840 -0.158 0.000 0.749 29 L CB -0.722 41.143 42.059 -0.323 0.000 0.893 29 L HN 0.334 nan 8.230 nan 0.000 0.432 30 A N 0.005 122.712 122.820 -0.189 0.000 1.902 30 A HA -0.195 4.138 4.320 0.020 0.000 0.217 30 A C 2.390 179.997 177.584 0.040 0.000 1.181 30 A CA 1.364 53.340 52.037 -0.101 0.000 0.623 30 A CB -0.449 18.348 19.000 -0.338 0.000 0.818 30 A HN 0.311 nan 8.150 nan 0.000 0.443 31 R N -0.653 119.848 120.500 0.001 0.000 2.081 31 R HA -0.070 4.282 4.340 0.020 0.000 0.235 31 R C 2.071 178.416 176.300 0.076 0.000 1.131 31 R CA 1.437 57.559 56.100 0.035 0.000 0.960 31 R CB -0.571 29.741 30.300 0.019 0.000 0.856 31 R HN 0.517 nan 8.270 nan 0.000 0.436 32 L N 0.339 121.610 121.223 0.081 0.000 2.017 32 L HA -0.206 4.147 4.340 0.020 0.000 0.208 32 L C 2.427 179.399 176.870 0.170 0.000 1.073 32 L CA 0.783 55.709 54.840 0.143 0.000 0.745 32 L CB -0.415 41.699 42.059 0.092 0.000 0.894 32 L HN 0.163 nan 8.230 nan 0.000 0.432 33 L N -0.042 121.267 121.223 0.144 0.000 2.083 33 L HA -0.199 4.153 4.340 0.020 0.000 0.209 33 L C 2.311 179.248 176.870 0.112 0.000 1.083 33 L CA 1.761 56.687 54.840 0.143 0.000 0.752 33 L CB -0.433 41.745 42.059 0.198 0.000 0.899 33 L HN 0.214 nan 8.230 nan 0.000 0.433 34 E N -1.147 119.120 120.200 0.112 0.000 2.274 34 E HA -0.153 4.209 4.350 0.020 0.000 0.194 34 E C 2.196 178.830 176.600 0.057 0.000 0.996 34 E CA 0.968 57.415 56.400 0.078 0.000 0.840 34 E CB -0.108 29.638 29.700 0.077 0.000 0.772 34 E HN 0.692 nan 8.360 nan 0.000 0.491 35 S N 0.626 116.371 115.700 0.075 0.000 2.419 35 S HA -0.168 4.314 4.470 0.020 0.000 0.233 35 S C 1.052 175.658 174.600 0.010 0.000 1.016 35 S CA 0.525 58.758 58.200 0.055 0.000 0.974 35 S CB -0.009 63.259 63.200 0.113 0.000 0.786 35 S HN 0.123 nan 8.310 nan 0.000 0.492 36 R N 0.026 120.535 120.500 0.015 0.000 3.989 36 R HA -0.147 4.205 4.340 0.020 0.000 0.377 36 R C 0.515 176.748 176.300 -0.113 0.000 1.158 36 R CA 1.592 57.673 56.100 -0.031 0.000 1.035 36 R CB -2.616 27.662 30.300 -0.037 0.000 1.557 36 R HN 0.631 nan 8.270 nan 0.000 0.551 37 K N -0.422 119.867 120.400 -0.184 0.000 2.400 37 K HA 0.115 4.447 4.320 0.020 0.000 0.194 37 K C 0.069 176.163 176.600 -0.842 0.000 1.033 37 K CA 0.908 56.874 56.287 -0.535 0.000 1.021 37 K CB 0.279 32.345 32.500 -0.724 0.000 0.808 37 K HN 0.209 nan 8.250 nan 0.000 0.505 38 Y N -0.449 119.843 120.300 -0.013 0.000 2.588 38 Y HA 0.413 4.974 4.550 0.019 0.000 0.343 38 Y C -0.348 175.514 175.900 -0.065 0.000 1.065 38 Y CA -1.245 56.832 58.100 -0.038 0.000 1.038 38 Y CB 1.577 40.056 38.460 0.032 0.000 1.297 38 Y HN -0.246 nan 8.280 nan 0.000 0.467 39 I N 3.365 123.965 120.570 0.051 0.000 2.330 39 I HA 0.210 4.393 4.170 0.020 0.000 0.289 39 I C -1.020 175.154 176.117 0.095 0.000 1.001 39 I CA -0.708 60.619 61.300 0.046 0.000 1.193 39 I CB 1.242 39.254 38.000 0.019 0.000 1.345 39 I HN 0.299 nan 8.210 nan 0.000 0.461 40 L N 8.888 130.164 121.223 0.089 0.000 2.315 40 L HA 0.316 4.668 4.340 0.020 0.000 0.283 40 L C -0.401 176.541 176.870 0.120 0.000 1.089 40 L CA 0.099 54.989 54.840 0.084 0.000 0.833 40 L CB 0.975 43.088 42.059 0.091 0.000 1.170 40 L HN 0.303 nan 8.230 nan 0.000 0.442 41 V N 6.483 126.472 119.914 0.125 0.000 2.334 41 V HA 0.347 4.480 4.120 0.020 0.000 0.281 41 V C -0.217 175.983 176.094 0.175 0.000 1.016 41 V CA -0.715 61.681 62.300 0.160 0.000 0.832 41 V CB 1.468 33.369 31.823 0.130 0.000 0.999 41 V HN 0.473 nan 8.190 nan 0.000 0.439 42 V N 7.865 127.915 119.914 0.226 0.000 2.383 42 V HA 0.326 4.458 4.120 0.020 0.000 0.275 42 V C -2.191 174.001 176.094 0.164 0.000 1.036 42 V CA -2.101 60.343 62.300 0.240 0.000 0.889 42 V CB 1.471 33.472 31.823 0.296 0.000 0.985 42 V HN 0.680 nan 8.190 nan 0.000 0.459 43 P HA 0.028 nan 4.420 nan 0.000 0.265 43 P C 0.696 178.024 177.300 0.046 0.000 1.193 43 P CA -0.192 62.956 63.100 0.080 0.000 0.765 43 P CB 0.694 32.439 31.700 0.076 0.000 0.823 44 L N 4.885 126.116 121.223 0.014 0.000 2.079 44 L HA -0.163 4.189 4.340 0.020 0.000 0.210 44 L C 1.863 178.723 176.870 -0.017 0.000 1.081 44 L CA 1.771 56.600 54.840 -0.018 0.000 0.752 44 L CB -1.253 40.786 42.059 -0.033 0.000 0.896 44 L HN 0.314 nan 8.230 nan 0.000 0.433 45 I N -1.356 119.214 120.570 -0.001 0.000 2.335 45 I HA -0.236 3.946 4.170 0.020 0.000 0.251 45 I C 2.215 178.335 176.117 0.005 0.000 1.129 45 I CA 1.304 62.605 61.300 0.002 0.000 1.402 45 I CB -0.275 37.732 38.000 0.012 0.000 1.069 45 I HN 0.099 nan 8.210 nan 0.000 0.424 46 V N 0.630 120.555 119.914 0.018 0.000 2.358 46 V HA -0.255 3.877 4.120 0.020 0.000 0.246 46 V C 2.400 178.462 176.094 -0.054 0.000 1.047 46 V CA 2.066 64.378 62.300 0.020 0.000 1.035 46 V CB -0.457 31.419 31.823 0.088 0.000 0.658 46 V HN 0.368 nan 8.190 nan 0.000 0.452 47 I N 0.608 121.131 120.570 -0.078 0.000 2.226 47 I HA -0.233 3.949 4.170 0.020 0.000 0.245 47 I C 2.344 178.409 176.117 -0.087 0.000 1.100 47 I CA 1.428 62.655 61.300 -0.122 0.000 1.374 47 I CB -0.624 37.305 38.000 -0.118 0.000 1.057 47 I HN 0.375 nan 8.210 nan 0.000 0.413 48 N N 0.993 119.659 118.700 -0.056 0.000 2.120 48 N HA -0.185 4.567 4.740 0.020 0.000 0.188 48 N C 1.724 177.215 175.510 -0.031 0.000 1.024 48 N CA 1.355 54.381 53.050 -0.040 0.000 0.852 48 N CB -0.332 38.139 38.487 -0.026 0.000 1.003 48 N HN 0.489 nan 8.380 nan 0.000 0.424 49 E N 0.728 120.915 120.200 -0.022 0.000 2.077 49 E HA -0.082 4.280 4.350 0.020 0.000 0.193 49 E C 2.143 178.731 176.600 -0.019 0.000 0.989 49 E CA 0.598 56.993 56.400 -0.008 0.000 0.800 49 E CB -0.137 29.570 29.700 0.011 0.000 0.746 49 E HN 0.289 nan 8.360 nan 0.000 0.452 50 L N 1.238 122.434 121.223 -0.045 0.000 2.046 50 L HA -0.210 4.142 4.340 0.020 0.000 0.208 50 L C 2.087 178.926 176.870 -0.051 0.000 1.077 50 L CA 0.949 55.754 54.840 -0.059 0.000 0.747 50 L CB -0.342 41.639 42.059 -0.129 0.000 0.896 50 L HN 0.061 nan 8.230 nan 0.000 0.432 51 D N 0.051 120.417 120.400 -0.056 0.000 2.144 51 D HA -0.144 4.509 4.640 0.020 0.000 0.199 51 D C 2.111 178.393 176.300 -0.030 0.000 0.984 51 D CA 1.559 55.531 54.000 -0.046 0.000 0.834 51 D CB -0.261 40.510 40.800 -0.049 0.000 0.955 51 D HN 0.375 nan 8.370 nan 0.000 0.465 52 G N 0.562 109.348 108.800 -0.023 0.000 2.408 52 G HA2 -0.155 3.817 3.960 0.020 0.000 0.217 52 G HA3 -0.155 3.817 3.960 0.020 0.000 0.217 52 G C 1.809 176.703 174.900 -0.010 0.000 1.150 52 G CA 0.126 45.219 45.100 -0.012 0.000 0.776 52 G HN 0.245 nan 8.290 nan 0.000 0.542 53 L N 0.566 121.782 121.223 -0.012 0.000 2.093 53 L HA 0.022 4.374 4.340 0.020 0.000 0.208 53 L C 3.282 180.137 176.870 -0.024 0.000 1.085 53 L CA 0.874 55.706 54.840 -0.014 0.000 0.755 53 L CB -0.266 41.786 42.059 -0.013 0.000 0.904 53 L HN 0.295 nan 8.230 nan 0.000 0.435 54 A N 0.048 122.853 122.820 -0.026 0.000 2.066 54 A HA 0.220 4.552 4.320 0.020 0.000 0.218 54 A C 1.117 178.688 177.584 -0.022 0.000 1.157 54 A CA 1.674 53.695 52.037 -0.027 0.000 0.670 54 A CB -0.256 18.727 19.000 -0.028 0.000 0.804 54 A HN 0.401 nan 8.150 nan 0.000 0.453 64 G N -0.398 108.402 108.800 -0.000 0.000 3.147 64 G HA2 0.385 4.357 3.960 0.020 0.000 0.605 64 G HA3 0.385 4.357 3.960 0.020 0.000 0.605 64 G C 1.525 176.435 174.900 0.016 0.000 1.632 64 G CA 1.010 46.114 45.100 0.006 0.000 1.148 64 G HN 2.636 nan 8.290 nan 0.000 0.587 65 G N 0.382 109.197 108.800 0.023 0.000 2.569 65 G HA2 -0.085 3.887 3.960 0.020 0.000 0.259 65 G HA3 -0.085 3.887 3.960 0.020 0.000 0.259 65 G C 0.794 175.730 174.900 0.060 0.000 1.263 65 G CA 1.448 46.580 45.100 0.054 0.000 0.928 65 G HN 2.332 nan 8.290 nan 0.000 0.572 66 Y N 1.428 121.728 120.300 -0.001 0.000 2.224 66 Y HA 0.120 4.682 4.550 0.020 0.000 0.289 66 Y C 3.029 178.928 175.900 -0.001 0.000 1.146 66 Y CA 2.844 60.943 58.100 -0.002 0.000 1.182 66 Y CB -0.694 37.765 38.460 -0.002 0.000 0.983 66 Y HN 0.894 nan 8.280 nan 0.000 0.524 67 A N 0.927 123.741 122.820 -0.010 0.000 1.902 67 A HA -0.225 4.108 4.320 0.020 0.000 0.217 67 A C 2.396 179.893 177.584 -0.145 0.000 1.181 67 A CA 1.845 53.837 52.037 -0.076 0.000 0.623 67 A CB -0.845 18.172 19.000 0.028 0.000 0.818 67 A HN 0.584 nan 8.150 nan 0.000 0.443 68 R N -0.368 120.073 120.500 -0.099 0.000 2.075 68 R HA -0.081 4.272 4.340 0.020 0.000 0.232 68 R C 1.939 178.163 176.300 -0.128 0.000 1.126 68 R CA 1.707 57.755 56.100 -0.085 0.000 0.963 68 R CB -0.479 29.794 30.300 -0.047 0.000 0.858 68 R HN 0.275 nan 8.270 nan 0.000 0.435 69 V N 0.539 120.347 119.914 -0.177 0.000 2.252 69 V HA -0.257 3.875 4.120 0.020 0.000 0.249 69 V C 2.332 178.284 176.094 -0.237 0.000 1.056 69 V CA 1.988 64.172 62.300 -0.194 0.000 1.022 69 V CB -0.523 31.180 31.823 -0.200 0.000 0.641 69 V HN 0.347 nan 8.190 nan 0.000 0.445 70 V N -0.717 118.958 119.914 -0.399 0.000 2.427 70 V HA -0.293 3.840 4.120 0.020 0.000 0.248 70 V C 2.421 178.419 176.094 -0.160 0.000 1.051 70 V CA 2.582 64.697 62.300 -0.308 0.000 1.048 70 V CB -0.201 31.374 31.823 -0.414 0.000 0.666 70 V HN 0.714 nan 8.190 nan 0.000 0.456 71 Q N -0.078 119.636 119.800 -0.144 0.000 2.061 71 Q HA -0.262 4.090 4.340 0.020 0.000 0.204 71 Q C 2.251 178.216 176.000 -0.059 0.000 0.984 71 Q CA 2.984 58.739 55.803 -0.080 0.000 0.846 71 Q CB -0.370 28.329 28.738 -0.066 0.000 0.902 71 Q HN 0.830 nan 8.270 nan 0.000 0.421 72 E N 1.208 121.370 120.200 -0.064 0.000 2.085 72 E HA -0.240 4.122 4.350 0.020 0.000 0.194 72 E C 1.728 178.310 176.600 -0.031 0.000 0.994 72 E CA 1.692 58.067 56.400 -0.042 0.000 0.801 72 E CB -0.529 29.145 29.700 -0.042 0.000 0.743 72 E HN 0.520 nan 8.360 nan 0.000 0.453 73 K N -0.370 120.004 120.400 -0.043 0.000 2.097 73 K HA 0.109 4.441 4.320 0.020 0.000 0.205 73 K C 2.604 179.206 176.600 0.004 0.000 1.050 73 K CA 0.966 57.241 56.287 -0.021 0.000 0.938 73 K CB -0.129 32.350 32.500 -0.035 0.000 0.718 73 K HN 0.359 nan 8.250 nan 0.000 0.442 74 A N 1.487 124.299 122.820 -0.013 0.000 1.930 74 A HA -0.147 4.186 4.320 0.020 0.000 0.217 74 A C 2.006 179.588 177.584 -0.005 0.000 1.175 74 A CA 1.179 53.212 52.037 -0.007 0.000 0.627 74 A CB -0.321 18.666 19.000 -0.023 0.000 0.815 74 A HN 0.184 nan 8.150 nan 0.000 0.443 75 R N -0.218 120.278 120.500 -0.007 0.000 2.081 75 R HA -0.108 4.244 4.340 0.020 0.000 0.235 75 R C 2.134 178.449 176.300 0.026 0.000 1.131 75 R CA 1.678 57.778 56.100 0.001 0.000 0.960 75 R CB -0.270 30.027 30.300 -0.005 0.000 0.856 75 R HN 0.481 nan 8.270 nan 0.000 0.436 76 K N 0.019 120.439 120.400 0.034 0.000 2.097 76 K HA -0.042 4.290 4.320 0.020 0.000 0.206 76 K C 2.183 178.855 176.600 0.120 0.000 1.049 76 K CA 1.468 57.794 56.287 0.064 0.000 0.933 76 K CB 0.064 32.589 32.500 0.042 0.000 0.717 76 K HN 0.031 nan 8.250 nan 0.000 0.442 77 S N 0.918 116.684 115.700 0.111 0.000 2.368 77 S HA -0.052 4.431 4.470 0.020 0.000 0.224 77 S C 1.839 176.516 174.600 0.127 0.000 1.029 77 S CA 0.789 59.093 58.200 0.174 0.000 0.988 77 S CB -0.082 63.186 63.200 0.113 0.000 0.838 77 S HN 0.151 nan 8.310 nan 0.000 0.462 78 I N 2.039 122.630 120.570 0.035 0.000 2.252 78 I HA -0.109 4.073 4.170 0.020 0.000 0.245 78 I C 2.330 178.474 176.117 0.046 0.000 1.102 78 I CA 1.318 62.620 61.300 0.002 0.000 1.385 78 I CB -1.329 36.652 38.000 -0.033 0.000 1.064 78 I HN 0.372 nan 8.210 nan 0.000 0.414 79 E N 0.222 120.465 120.200 0.072 0.000 2.110 79 E HA -0.262 4.100 4.350 0.020 0.000 0.193 79 E C 2.148 178.821 176.600 0.121 0.000 0.988 79 E CA 1.286 57.733 56.400 0.077 0.000 0.804 79 E CB -0.271 29.474 29.700 0.076 0.000 0.745 79 E HN 0.444 nan 8.360 nan 0.000 0.458 80 F N 1.165 121.143 119.950 0.047 0.000 2.113 80 F HA -0.173 4.366 4.527 0.020 0.000 0.297 80 F C 1.890 177.742 175.800 0.087 0.000 1.103 80 F CA 1.221 59.264 58.000 0.071 0.000 1.248 80 F CB -0.015 39.049 39.000 0.105 0.000 0.999 80 F HN -0.091 nan 8.300 nan 0.000 0.475 81 L N 0.234 121.467 121.223 0.017 0.000 2.017 81 L HA -0.198 4.155 4.340 0.020 0.000 0.208 81 L C 2.442 179.357 176.870 0.075 0.000 1.073 81 L CA 1.686 56.523 54.840 -0.005 0.000 0.745 81 L CB -0.831 41.310 42.059 0.137 0.000 0.894 81 L HN 0.189 nan 8.230 nan 0.000 0.432 82 E N -0.275 119.951 120.200 0.043 0.000 2.077 82 E HA -0.271 4.091 4.350 0.020 0.000 0.193 82 E C 2.247 178.854 176.600 0.012 0.000 0.989 82 E CA 1.148 57.568 56.400 0.033 0.000 0.800 82 E CB -0.079 29.608 29.700 -0.022 0.000 0.746 82 E HN 0.538 nan 8.360 nan 0.000 0.452 83 Q N 0.112 119.888 119.800 -0.041 0.000 2.050 83 Q HA -0.144 4.208 4.340 0.020 0.000 0.202 83 Q C 2.240 178.178 176.000 -0.103 0.000 0.980 83 Q CA 1.010 56.777 55.803 -0.059 0.000 0.840 83 Q CB 0.088 28.793 28.738 -0.054 0.000 0.898 83 Q HN 0.045 nan 8.270 nan 0.000 0.424 84 R N -0.256 120.105 120.500 -0.232 0.000 2.075 84 R HA -0.063 4.290 4.340 0.020 0.000 0.232 84 R C 1.979 178.157 176.300 -0.203 0.000 1.126 84 R CA 1.106 57.029 56.100 -0.295 0.000 0.963 84 R CB -0.786 29.184 30.300 -0.551 0.000 0.858 84 R HN 0.266 nan 8.270 nan 0.000 0.435 85 F N 1.447 121.315 119.950 -0.136 0.000 2.186 85 F HA -0.093 4.446 4.527 0.021 0.000 0.299 85 F C 2.197 177.960 175.800 -0.062 0.000 1.090 85 F CA 1.251 59.202 58.000 -0.082 0.000 1.307 85 F CB -0.121 38.835 39.000 -0.075 0.000 1.019 85 F HN 0.119 nan 8.300 nan 0.000 0.489 86 E N -0.789 119.474 120.200 0.106 0.000 2.152 86 E HA -0.123 4.240 4.350 0.020 0.000 0.192 86 E C 2.017 178.630 176.600 0.022 0.000 0.983 86 E CA 1.182 57.611 56.400 0.048 0.000 0.818 86 E CB -0.159 29.551 29.700 0.016 0.000 0.758 86 E HN 0.165 nan 8.360 nan 0.000 0.467 87 S N 0.247 115.944 115.700 -0.006 0.000 2.607 87 S HA 0.022 4.505 4.470 0.020 0.000 0.224 87 S C 0.230 174.819 174.600 -0.018 0.000 0.969 87 S CA -0.001 58.188 58.200 -0.018 0.000 0.927 87 S CB 0.123 63.298 63.200 -0.041 0.000 0.772 87 S HN 0.181 nan 8.310 nan 0.000 0.533 88 R N 1.814 122.309 120.500 -0.008 0.000 3.422 88 R HA -0.134 4.218 4.340 0.020 0.000 0.267 88 R C -0.765 175.510 176.300 -0.041 0.000 1.074 88 R CA 0.321 56.420 56.100 -0.002 0.000 0.718 88 R CB -2.479 27.832 30.300 0.019 0.000 1.157 88 R HN 0.436 nan 8.270 nan 0.000 0.440 89 D N 0.960 121.300 120.400 -0.101 0.000 2.426 89 D HA -0.003 4.649 4.640 0.020 0.000 0.261 89 D C 1.168 177.407 176.300 -0.102 0.000 1.245 89 D CA 0.941 54.871 54.000 -0.117 0.000 0.917 89 D CB 0.632 41.318 40.800 -0.191 0.000 1.123 89 D HN 0.368 nan 8.370 nan 0.000 0.508 90 S N 2.005 117.675 115.700 -0.050 0.000 2.507 90 S HA -0.137 4.346 4.470 0.020 0.000 0.235 90 S C 1.582 176.171 174.600 -0.018 0.000 0.988 90 S CA 0.207 58.394 58.200 -0.022 0.000 0.944 90 S CB -0.131 63.065 63.200 -0.007 0.000 0.762 90 S HN 0.567 nan 8.310 nan 0.000 0.526 91 C N 1.197 120.474 119.300 -0.038 0.000 2.688 91 C HA 0.617 5.089 4.460 0.020 0.000 0.297 91 C C -0.028 174.945 174.990 -0.029 0.000 1.308 91 C CA -0.737 58.271 59.018 -0.016 0.000 1.726 91 C CB -1.613 26.127 27.740 -0.001 0.000 1.982 91 C HN 0.603 nan 8.230 nan 0.000 0.604 92 L N 1.651 122.806 121.223 -0.113 0.000 2.376 92 L HA 0.630 4.982 4.340 0.020 0.000 0.275 92 L C -0.519 176.225 176.870 -0.211 0.000 0.987 92 L CA -0.241 54.471 54.840 -0.213 0.000 0.828 92 L CB 0.562 42.335 42.059 -0.478 0.000 1.249 92 L HN 0.150 nan 8.230 nan 0.000 0.409 93 R N 3.153 123.663 120.500 0.017 0.000 2.867 93 R HA 0.966 5.318 4.340 0.020 0.000 0.268 93 R C -1.293 175.250 176.300 0.404 0.000 1.014 93 R CA -0.936 55.303 56.100 0.231 0.000 0.946 93 R CB 2.017 32.451 30.300 0.224 0.000 1.208 93 R HN 0.729 nan 8.270 nan 0.000 0.477 94 A N 1.283 124.359 122.820 0.425 0.000 2.374 94 A HA 0.740 5.072 4.320 0.020 0.000 0.317 94 A C -1.632 176.024 177.584 0.120 0.000 1.094 94 A CA -0.559 51.627 52.037 0.249 0.000 0.765 94 A CB 1.425 20.487 19.000 0.103 0.000 1.268 94 A HN 0.460 nan 8.150 nan 0.000 0.438 95 L N 1.531 122.796 121.223 0.069 0.000 2.410 95 L HA 0.655 5.007 4.340 0.020 0.000 0.270 95 L C 0.542 177.388 176.870 -0.040 0.000 0.983 95 L CA 0.144 54.974 54.840 -0.016 0.000 0.822 95 L CB 2.226 44.268 42.059 -0.028 0.000 1.285 95 L HN 0.937 nan 8.230 nan 0.000 0.409 96 T N -0.044 114.465 114.554 -0.076 0.000 2.874 96 T HA 0.269 4.631 4.350 0.020 0.000 0.281 96 T C 1.330 175.985 174.700 -0.075 0.000 0.994 96 T CA 0.039 62.102 62.100 -0.062 0.000 1.015 96 T CB 1.058 69.892 68.868 -0.056 0.000 1.028 96 T HN 0.756 nan 8.240 nan 0.000 0.523 97 S N 0.916 116.590 115.700 -0.044 0.000 2.402 97 S HA -0.219 4.263 4.470 0.020 0.000 0.233 97 S C 1.799 176.376 174.600 -0.038 0.000 1.030 97 S CA 0.973 59.154 58.200 -0.031 0.000 1.003 97 S CB -0.640 62.550 63.200 -0.016 0.000 0.813 97 S HN 0.909 nan 8.310 nan 0.000 0.477 98 R N 1.515 121.988 120.500 -0.046 0.000 2.334 98 R HA 0.297 4.649 4.340 0.020 0.000 0.220 98 R C 1.237 177.504 176.300 -0.055 0.000 0.917 98 R CA 0.758 56.837 56.100 -0.036 0.000 1.073 98 R CB -0.937 29.347 30.300 -0.026 0.000 1.056 98 R HN 0.680 nan 8.270 nan 0.000 0.506 99 G N 0.907 109.627 108.800 -0.134 0.000 2.131 99 G HA2 -0.216 3.756 3.960 0.020 0.000 0.223 99 G HA3 -0.216 3.756 3.960 0.020 0.000 0.223 99 G C -0.647 174.070 174.900 -0.304 0.000 0.990 99 G CA -0.287 44.641 45.100 -0.287 0.000 0.671 99 G HN 0.423 nan 8.290 nan 0.000 0.521 100 N N 1.100 119.691 118.700 -0.181 0.000 2.421 100 N HA 0.355 5.107 4.740 0.020 0.000 0.285 100 N C -0.234 175.217 175.510 -0.098 0.000 1.027 100 N CA -0.184 52.802 53.050 -0.106 0.000 0.918 100 N CB 1.175 39.631 38.487 -0.052 0.000 1.152 100 N HN 0.475 nan 8.380 nan 0.000 0.485 101 E N 1.845 122.015 120.200 -0.051 0.000 2.259 101 E HA 0.324 4.686 4.350 0.020 0.000 0.281 101 E C -0.338 176.286 176.600 0.040 0.000 1.027 101 E CA -0.348 56.059 56.400 0.012 0.000 0.838 101 E CB 1.398 31.138 29.700 0.066 0.000 1.066 101 E HN 0.284 nan 8.360 nan 0.000 0.401 102 L N 2.771 124.031 121.223 0.061 0.000 2.307 102 L HA 0.286 4.638 4.340 0.020 0.000 0.284 102 L C 0.829 177.789 176.870 0.149 0.000 1.023 102 L CA -0.288 54.577 54.840 0.043 0.000 0.810 102 L CB 1.342 43.368 42.059 -0.055 0.000 1.231 102 L HN 0.620 nan 8.230 nan 0.000 0.423 103 E N 0.556 120.837 120.200 0.134 0.000 2.476 103 E HA 0.071 4.433 4.350 0.020 0.000 0.199 103 E C 0.067 176.802 176.600 0.225 0.000 1.021 103 E CA 0.009 56.547 56.400 0.230 0.000 0.907 103 E CB 1.117 30.904 29.700 0.145 0.000 0.974 103 E HN 0.444 nan 8.360 nan 0.000 0.489 104 S N 0.590 116.301 115.700 0.018 0.000 2.538 104 S HA 0.378 4.860 4.470 0.020 0.000 0.288 104 S C 0.042 174.453 174.600 -0.316 0.000 1.108 104 S CA -0.788 57.350 58.200 -0.102 0.000 0.971 104 S CB 0.915 64.103 63.200 -0.020 0.000 1.041 104 S HN 0.316 nan 8.310 nan 0.000 0.483 105 I N 1.889 122.169 120.570 -0.483 0.000 4.025 105 I HA 0.607 4.789 4.170 0.020 0.000 0.336 105 I C 0.650 176.595 176.117 -0.286 0.000 1.390 105 I CA -0.706 60.323 61.300 -0.452 0.000 1.099 105 I CB 0.058 37.647 38.000 -0.685 0.000 1.049 105 I HN 0.520 nan 8.210 nan 0.000 0.394 106 A N 1.033 123.707 122.820 -0.244 0.000 2.462 106 A HA 0.394 4.726 4.320 0.020 0.000 0.243 106 A C 0.291 177.749 177.584 -0.210 0.000 1.076 106 A CA 0.034 51.856 52.037 -0.357 0.000 0.773 106 A CB -0.541 18.236 19.000 -0.372 0.000 1.010 106 A HN 0.507 nan 8.150 nan 0.000 0.493 107 F N -0.927 118.983 119.950 -0.067 0.000 3.093 107 F HA -0.248 4.291 4.527 0.020 0.000 0.287 107 F C 1.246 177.007 175.800 -0.065 0.000 0.882 107 F CA 1.235 59.201 58.000 -0.056 0.000 1.063 107 F CB -2.190 36.783 39.000 -0.044 0.000 1.097 107 F HN 0.839 nan 8.300 nan 0.000 0.604 108 R N -0.257 120.243 120.500 -0.001 0.000 2.734 108 R HA 0.509 4.862 4.340 0.020 0.000 0.266 108 R C 0.581 176.877 176.300 -0.006 0.000 1.044 108 R CA 0.160 56.242 56.100 -0.030 0.000 1.128 108 R CB 0.916 31.156 30.300 -0.100 0.000 1.010 108 R HN 0.171 nan 8.270 nan 0.000 0.461 109 S N -0.101 115.590 115.700 -0.014 0.000 2.745 109 S HA 0.151 4.634 4.470 0.020 0.000 0.292 109 S C -0.565 174.023 174.600 -0.020 0.000 1.133 109 S CA -0.837 57.358 58.200 -0.009 0.000 0.998 109 S CB 1.103 64.299 63.200 -0.006 0.000 1.087 109 S HN 0.613 nan 8.310 nan 0.000 0.551 110 E N 2.326 122.517 120.200 -0.015 0.000 2.316 110 E HA 0.065 4.428 4.350 0.020 0.000 0.275 110 E C -0.732 175.859 176.600 -0.015 0.000 1.029 110 E CA -0.131 56.260 56.400 -0.016 0.000 0.871 110 E CB 0.634 30.328 29.700 -0.010 0.000 1.022 110 E HN 0.513 nan 8.360 nan 0.000 0.418 111 D N 2.364 122.754 120.400 -0.017 0.000 2.390 111 D HA 0.161 4.813 4.640 0.020 0.000 0.249 111 D C 0.291 176.585 176.300 -0.010 0.000 1.144 111 D CA -0.046 53.945 54.000 -0.015 0.000 0.880 111 D CB 0.553 41.344 40.800 -0.015 0.000 1.182 111 D HN 0.353 nan 8.370 nan 0.000 0.451 118 N N 0.519 119.225 118.700 0.011 0.000 2.178 118 N HA -0.026 4.726 4.740 0.020 0.000 0.220 118 N C 1.349 176.868 175.510 0.014 0.000 1.292 118 N CA 0.368 53.425 53.050 0.012 0.000 0.871 118 N CB 0.473 38.969 38.487 0.014 0.000 1.085 118 N HN 0.033 nan 8.380 nan 0.000 0.438 119 N N 0.921 119.631 118.700 0.016 0.000 2.205 119 N HA -0.134 4.618 4.740 0.020 0.000 0.186 119 N C 0.490 176.015 175.510 0.024 0.000 1.015 119 N CA 0.977 54.038 53.050 0.019 0.000 0.862 119 N CB -0.193 38.306 38.487 0.021 0.000 0.986 119 N HN 0.517 nan 8.380 nan 0.000 0.429 120 D N 0.907 121.321 120.400 0.024 0.000 2.117 120 D HA -0.127 4.525 4.640 0.020 0.000 0.197 120 D C 1.056 177.372 176.300 0.026 0.000 0.987 120 D CA 0.935 54.951 54.000 0.026 0.000 0.829 120 D CB -0.239 40.575 40.800 0.023 0.000 0.961 120 D HN 0.285 nan 8.370 nan 0.000 0.460 121 D N 0.683 121.096 120.400 0.022 0.000 2.149 121 D HA -0.100 4.552 4.640 0.020 0.000 0.198 121 D C 2.431 178.745 176.300 0.024 0.000 0.990 121 D CA 0.402 54.415 54.000 0.022 0.000 0.839 121 D CB -0.234 40.577 40.800 0.017 0.000 0.948 121 D HN 0.269 nan 8.370 nan 0.000 0.460 122 L N 0.386 121.622 121.223 0.022 0.000 2.056 122 L HA -0.114 4.239 4.340 0.020 0.000 0.207 122 L C 2.580 179.469 176.870 0.032 0.000 1.078 122 L CA 0.662 55.515 54.840 0.022 0.000 0.749 122 L CB -0.352 41.717 42.059 0.016 0.000 0.901 122 L HN -0.011 nan 8.230 nan 0.000 0.433 123 I N -0.586 120.007 120.570 0.038 0.000 2.179 123 I HA -0.297 3.885 4.170 0.020 0.000 0.242 123 I C 2.458 178.608 176.117 0.056 0.000 1.088 123 I CA 0.956 62.286 61.300 0.051 0.000 1.357 123 I CB -0.234 37.797 38.000 0.051 0.000 1.051 123 I HN 0.215 nan 8.210 nan 0.000 0.409 124 L N 0.207 121.459 121.223 0.047 0.000 2.042 124 L HA -0.198 4.154 4.340 0.020 0.000 0.210 124 L C 2.667 179.572 176.870 0.058 0.000 1.076 124 L CA 1.853 56.723 54.840 0.050 0.000 0.749 124 L CB -1.236 40.846 42.059 0.039 0.000 0.893 124 L HN 0.239 nan 8.230 nan 0.000 0.432 125 S N -1.192 114.537 115.700 0.048 0.000 2.382 125 S HA -0.181 4.301 4.470 0.020 0.000 0.228 125 S C 2.155 176.794 174.600 0.065 0.000 1.027 125 S CA 1.257 59.486 58.200 0.048 0.000 0.991 125 S CB -0.378 62.840 63.200 0.029 0.000 0.823 125 S HN 0.473 nan 8.310 nan 0.000 0.469 126 C N 1.042 120.384 119.300 0.069 0.000 2.413 126 C HA -0.128 4.345 4.460 0.020 0.000 0.276 126 C C 2.955 178.075 174.990 0.216 0.000 1.236 126 C CA 0.287 59.366 59.018 0.102 0.000 1.735 126 C CB -1.540 26.258 27.740 0.097 0.000 2.031 126 C HN 0.674 nan 8.230 nan 0.000 0.474 127 C N 0.461 119.870 119.300 0.182 0.000 2.413 127 C HA -0.123 4.349 4.460 0.020 0.000 0.276 127 C C 2.510 177.637 174.990 0.228 0.000 1.248 127 C CA 0.936 60.084 59.018 0.216 0.000 1.742 127 C CB -1.570 26.241 27.740 0.119 0.000 2.017 127 C HN 0.606 nan 8.230 nan 0.000 0.481 128 L N -0.115 121.191 121.223 0.138 0.000 2.376 128 L HA -0.111 4.242 4.340 0.020 0.000 0.219 128 L C 2.443 179.336 176.870 0.037 0.000 1.133 128 L CA 1.107 55.999 54.840 0.086 0.000 0.816 128 L CB -0.778 41.317 42.059 0.059 0.000 0.933 128 L HN 0.488 nan 8.230 nan 0.000 0.449 129 H N -0.347 118.658 119.070 -0.108 0.000 2.457 129 H HA -0.208 4.360 4.556 0.021 0.000 0.297 129 H C 1.254 176.263 175.328 -0.532 0.000 1.092 129 H CA 1.752 57.593 56.048 -0.345 0.000 1.309 129 H CB 0.032 29.495 29.762 -0.499 0.000 1.382 129 H HN 0.341 nan 8.280 nan 0.000 0.535 130 Y N -1.240 119.004 120.300 -0.094 0.000 2.468 130 Y HA 0.190 4.752 4.550 0.020 0.000 0.268 130 Y C 0.710 176.570 175.900 -0.066 0.000 1.177 130 Y CA -0.201 57.805 58.100 -0.157 0.000 1.265 130 Y CB 0.210 38.574 38.460 -0.161 0.000 1.103 130 Y HN 0.267 nan 8.280 nan 0.000 0.522 131 C N -0.327 118.991 119.300 0.029 0.000 3.206 131 C HA 0.360 4.833 4.460 0.020 0.000 0.206 131 C C 0.018 175.011 174.990 0.004 0.000 1.836 131 C CA -1.597 57.442 59.018 0.036 0.000 1.382 131 C CB -1.411 26.370 27.740 0.068 0.000 2.405 131 C HN 0.165 nan 8.230 nan 0.000 0.516 132 K N 2.153 122.524 120.400 -0.048 0.000 2.338 132 K HA 0.278 4.610 4.320 0.020 0.000 0.290 132 K C -0.474 176.126 176.600 -0.000 0.000 1.069 132 K CA 0.394 56.660 56.287 -0.034 0.000 0.941 132 K CB 0.529 32.974 32.500 -0.092 0.000 1.023 132 K HN 0.478 nan 8.250 nan 0.000 0.477 133 D N 3.088 123.521 120.400 0.054 0.000 2.163 133 D HA 0.209 4.861 4.640 0.020 0.000 0.248 133 D C -0.211 176.177 176.300 0.147 0.000 1.035 133 D CA -0.495 53.548 54.000 0.072 0.000 0.872 133 D CB 1.572 42.450 40.800 0.131 0.000 1.183 133 D HN 0.122 nan 8.370 nan 0.000 0.445 134 K N 0.329 120.798 120.400 0.115 0.000 2.098 134 K HA 0.516 4.848 4.320 0.020 0.000 0.258 134 K C 0.935 177.687 176.600 0.253 0.000 0.973 134 K CA -0.672 55.693 56.287 0.131 0.000 0.898 134 K CB 1.366 33.902 32.500 0.060 0.000 1.057 134 K HN 0.318 nan 8.250 nan 0.000 0.447 135 A N 2.566 125.506 122.820 0.200 0.000 1.927 135 A HA -0.308 4.024 4.320 0.020 0.000 0.220 135 A C 1.707 179.448 177.584 0.260 0.000 1.185 135 A CA 2.354 54.521 52.037 0.217 0.000 0.639 135 A CB -0.728 18.320 19.000 0.080 0.000 0.820 135 A HN 0.855 nan 8.150 nan 0.000 0.451 136 K N -0.932 119.554 120.400 0.143 0.000 2.283 136 K HA -0.143 4.189 4.320 0.020 0.000 0.202 136 K C 0.656 177.291 176.600 0.058 0.000 1.048 136 K CA 1.461 57.801 56.287 0.090 0.000 0.948 136 K CB -0.371 32.156 32.500 0.045 0.000 0.742 136 K HN 0.309 nan 8.250 nan 0.000 0.458 137 D N 0.745 121.154 120.400 0.016 0.000 2.310 137 D HA -0.106 4.546 4.640 0.020 0.000 0.212 137 D C 0.981 177.114 176.300 -0.279 0.000 0.965 137 D CA 0.895 54.797 54.000 -0.163 0.000 0.879 137 D CB -0.145 40.478 40.800 -0.295 0.000 0.921 137 D HN 0.319 nan 8.370 nan 0.000 0.510 138 F N -0.125 119.819 119.950 -0.010 0.000 2.765 138 F HA 0.178 4.717 4.527 0.021 0.000 0.302 138 F C 1.007 176.792 175.800 -0.024 0.000 1.111 138 F CA 0.195 58.185 58.000 -0.017 0.000 1.359 138 F CB 0.053 39.046 39.000 -0.013 0.000 1.097 138 F HN -0.243 nan 8.300 nan 0.000 0.577 139 M N 2.832 122.494 119.600 0.103 0.000 2.072 139 M HA 0.341 4.833 4.480 0.020 0.000 0.331 139 M C -2.423 173.886 176.300 0.015 0.000 1.004 139 M CA -1.528 53.807 55.300 0.059 0.000 0.952 139 M CB 0.930 33.564 32.600 0.056 0.000 1.511 139 M HN -0.168 nan 8.290 nan 0.000 0.422 140 P HA 0.748 nan 4.420 nan 0.000 0.282 140 P C -1.160 176.135 177.300 -0.009 0.000 1.287 140 P CA -0.393 62.698 63.100 -0.015 0.000 0.792 140 P CB 1.362 33.045 31.700 -0.027 0.000 1.163 146 P HA 0.218 nan 4.420 nan 0.000 0.261 146 P C 0.117 177.350 177.300 -0.111 0.000 1.183 146 P CA -0.436 62.587 63.100 -0.128 0.000 0.761 146 P CB -0.113 31.541 31.700 -0.076 0.000 0.785 147 I N 3.705 124.189 120.570 -0.143 0.000 2.818 147 I HA 0.024 4.206 4.170 0.020 0.000 0.285 147 I C 1.111 177.157 176.117 -0.117 0.000 1.160 147 I CA 0.821 62.051 61.300 -0.116 0.000 1.370 147 I CB -1.506 36.440 38.000 -0.090 0.000 1.440 147 I HN 0.387 nan 8.210 nan 0.000 0.555 148 R N 6.081 126.517 120.500 -0.107 0.000 2.628 148 R HA 0.675 5.028 4.340 0.020 0.000 0.288 148 R C -1.499 174.726 176.300 -0.126 0.000 0.980 148 R CA -0.809 55.241 56.100 -0.084 0.000 0.891 148 R CB 2.088 32.358 30.300 -0.050 0.000 1.188 148 R HN 0.348 nan 8.270 nan 0.000 0.450 149 L N 4.501 125.656 121.223 -0.113 0.000 2.386 149 L HA 0.416 4.768 4.340 0.020 0.000 0.271 149 L C -0.487 176.347 176.870 -0.059 0.000 0.993 149 L CA -0.980 53.772 54.840 -0.147 0.000 0.819 149 L CB 1.455 43.392 42.059 -0.202 0.000 1.294 149 L HN 0.581 nan 8.230 nan 0.000 0.414 150 L N 4.711 125.908 121.223 -0.043 0.000 2.455 150 L HA 0.257 4.610 4.340 0.020 0.000 0.272 150 L C -0.093 176.799 176.870 0.036 0.000 1.174 150 L CA 0.578 55.424 54.840 0.009 0.000 0.869 150 L CB 0.041 42.113 42.059 0.020 0.000 1.130 150 L HN 0.460 nan 8.230 nan 0.000 0.474 151 R N 4.868 125.405 120.500 0.062 0.000 2.422 151 R HA 0.248 4.601 4.340 0.020 0.000 0.307 151 R C -0.094 176.279 176.300 0.121 0.000 1.004 151 R CA -0.239 55.914 56.100 0.089 0.000 0.882 151 R CB 1.232 31.573 30.300 0.069 0.000 1.164 151 R HN 0.757 nan 8.270 nan 0.000 0.489 152 E N 0.692 120.999 120.200 0.178 0.000 2.474 152 E HA 0.053 4.415 4.350 0.020 0.000 0.195 152 E C 0.342 177.094 176.600 0.253 0.000 1.039 152 E CA 0.076 56.608 56.400 0.221 0.000 0.881 152 E CB 1.170 31.059 29.700 0.315 0.000 0.970 152 E HN 0.071 nan 8.360 nan 0.000 0.486 153 V N 1.187 121.224 119.914 0.205 0.000 2.612 153 V HA 0.328 4.460 4.120 0.020 0.000 0.301 153 V C -0.649 175.471 176.094 0.044 0.000 1.046 153 V CA -0.552 61.822 62.300 0.124 0.000 0.946 153 V CB 1.774 33.665 31.823 0.112 0.000 1.003 153 V HN -0.206 nan 8.190 nan 0.000 0.459 154 V N 6.594 126.484 119.914 -0.040 0.000 2.638 154 V HA 0.424 4.556 4.120 0.020 0.000 0.306 154 V C -0.560 175.449 176.094 -0.143 0.000 1.052 154 V CA -0.735 61.497 62.300 -0.113 0.000 0.885 154 V CB 1.623 33.305 31.823 -0.235 0.000 0.999 154 V HN 0.815 nan 8.190 nan 0.000 0.424 155 L N 6.115 127.279 121.223 -0.098 0.000 2.281 155 L HA 0.537 4.889 4.340 0.020 0.000 0.285 155 L C -0.594 176.200 176.870 -0.127 0.000 1.074 155 L CA 0.329 55.120 54.840 -0.082 0.000 0.817 155 L CB 0.622 42.663 42.059 -0.029 0.000 1.168 155 L HN 0.568 nan 8.230 nan 0.000 0.434 156 L N 5.871 127.004 121.223 -0.151 0.000 2.255 156 L HA 0.571 4.923 4.340 0.020 0.000 0.289 156 L C 0.177 176.996 176.870 -0.085 0.000 1.046 156 L CA -0.115 54.625 54.840 -0.167 0.000 0.816 156 L CB 1.027 42.940 42.059 -0.243 0.000 1.197 156 L HN 0.723 nan 8.230 nan 0.000 0.427 157 T N 0.082 114.601 114.554 -0.059 0.000 2.885 157 T HA 0.231 4.593 4.350 0.020 0.000 0.322 157 T C -0.498 174.199 174.700 -0.006 0.000 1.387 157 T CA -0.519 61.571 62.100 -0.016 0.000 1.041 157 T CB 1.670 70.536 68.868 -0.003 0.000 1.287 157 T HN 0.572 nan 8.240 nan 0.000 0.491 158 D N 1.387 121.802 120.400 0.025 0.000 2.398 158 D HA 0.132 4.784 4.640 0.020 0.000 0.210 158 D C -0.256 176.060 176.300 0.026 0.000 1.094 158 D CA -0.039 53.980 54.000 0.031 0.000 0.839 158 D CB 0.567 41.407 40.800 0.066 0.000 0.963 158 D HN 0.503 nan 8.370 nan 0.000 0.506 159 D N 0.404 120.818 120.400 0.023 0.000 2.295 159 D HA 0.192 4.844 4.640 0.020 0.000 0.248 159 D C 1.502 177.810 176.300 0.013 0.000 1.154 159 D CA -0.092 53.920 54.000 0.021 0.000 0.857 159 D CB 1.019 41.835 40.800 0.026 0.000 1.117 159 D HN -0.052 nan 8.370 nan 0.000 0.468 160 R N 4.311 124.818 120.500 0.011 0.000 2.103 160 R HA -0.232 4.121 4.340 0.020 0.000 0.242 160 R C 1.827 178.131 176.300 0.007 0.000 1.142 160 R CA 1.949 58.053 56.100 0.007 0.000 0.960 160 R CB -1.784 28.519 30.300 0.006 0.000 0.858 160 R HN 0.728 nan 8.270 nan 0.000 0.439 161 N N 0.781 119.487 118.700 0.010 0.000 2.025 161 N HA -0.113 4.639 4.740 0.020 0.000 0.194 161 N C 1.991 177.508 175.510 0.012 0.000 1.044 161 N CA 2.010 55.066 53.050 0.010 0.000 0.851 161 N CB -0.227 38.268 38.487 0.012 0.000 1.036 161 N HN 0.503 nan 8.380 nan 0.000 0.422 162 L N 0.890 122.121 121.223 0.014 0.000 2.079 162 L HA -0.140 4.213 4.340 0.020 0.000 0.210 162 L C 2.910 179.785 176.870 0.009 0.000 1.081 162 L CA 1.059 55.908 54.840 0.015 0.000 0.752 162 L CB -0.438 41.632 42.059 0.017 0.000 0.896 162 L HN 0.317 nan 8.230 nan 0.000 0.433 163 R N -0.066 120.437 120.500 0.005 0.000 2.073 163 R HA -0.155 4.197 4.340 0.020 0.000 0.234 163 R C 2.139 178.440 176.300 0.002 0.000 1.134 163 R CA 1.699 57.799 56.100 -0.001 0.000 0.952 163 R CB -0.189 30.109 30.300 -0.004 0.000 0.850 163 R HN 0.151 nan 8.270 nan 0.000 0.433 164 V N 1.374 121.290 119.914 0.004 0.000 2.427 164 V HA -0.198 3.935 4.120 0.020 0.000 0.248 164 V C 2.226 178.326 176.094 0.009 0.000 1.051 164 V CA 1.876 64.179 62.300 0.005 0.000 1.048 164 V CB -0.432 31.393 31.823 0.005 0.000 0.666 164 V HN 0.366 nan 8.190 nan 0.000 0.456 165 K N 0.394 120.801 120.400 0.012 0.000 2.044 165 K HA -0.206 4.126 4.320 0.020 0.000 0.210 165 K C 2.309 178.921 176.600 0.019 0.000 1.049 165 K CA 1.722 58.018 56.287 0.016 0.000 0.927 165 K CB -0.463 32.048 32.500 0.018 0.000 0.713 165 K HN 0.485 nan 8.250 nan 0.000 0.443 166 A N 1.179 124.009 122.820 0.016 0.000 1.873 166 A HA -0.128 4.204 4.320 0.020 0.000 0.215 166 A C 2.136 179.730 177.584 0.018 0.000 1.186 166 A CA 1.230 53.277 52.037 0.018 0.000 0.616 166 A CB -0.643 18.363 19.000 0.009 0.000 0.823 166 A HN 0.167 nan 8.150 nan 0.000 0.442 167 L N -0.020 121.210 121.223 0.011 0.000 2.042 167 L HA -0.192 4.161 4.340 0.020 0.000 0.210 167 L C 2.984 179.866 176.870 0.020 0.000 1.076 167 L CA 1.945 56.791 54.840 0.011 0.000 0.749 167 L CB -0.817 41.244 42.059 0.004 0.000 0.893 167 L HN 0.667 nan 8.230 nan 0.000 0.432 168 T N -3.156 111.410 114.554 0.020 0.000 3.023 168 T HA -0.115 4.248 4.350 0.020 0.000 0.266 168 T C 1.694 176.414 174.700 0.033 0.000 1.093 168 T CA 0.541 62.655 62.100 0.024 0.000 1.129 168 T CB -0.183 68.696 68.868 0.019 0.000 0.899 168 T HN 0.284 nan 8.240 nan 0.000 0.491 169 R N 1.268 121.789 120.500 0.035 0.000 2.466 169 R HA 0.303 4.655 4.340 0.020 0.000 0.279 169 R C -0.052 176.279 176.300 0.053 0.000 0.976 169 R CA -0.221 55.905 56.100 0.043 0.000 1.081 169 R CB 0.027 30.351 30.300 0.040 0.000 1.215 169 R HN 0.219 nan 8.270 nan 0.000 0.546 170 N N -0.016 118.714 118.700 0.051 0.000 2.754 170 N HA -0.135 4.618 4.740 0.020 0.000 0.248 170 N C -1.149 174.392 175.510 0.051 0.000 1.093 170 N CA 0.788 53.872 53.050 0.056 0.000 0.699 170 N CB -1.251 37.281 38.487 0.075 0.000 1.016 170 N HN -0.000 nan 8.380 nan 0.000 0.552 171 V N 0.990 120.929 119.914 0.041 0.000 2.328 171 V HA 0.326 4.458 4.120 0.020 0.000 0.278 171 V C -1.851 174.253 176.094 0.017 0.000 1.021 171 V CA -1.452 60.871 62.300 0.039 0.000 0.838 171 V CB 1.758 33.606 31.823 0.042 0.000 0.999 171 V HN -0.085 nan 8.190 nan 0.000 0.447 172 P HA 0.109 nan 4.420 nan 0.000 0.265 172 P C -0.743 176.533 177.300 -0.039 0.000 1.187 172 P CA 0.394 63.483 63.100 -0.018 0.000 0.766 172 P CB 0.764 32.454 31.700 -0.017 0.000 0.820 173 V N 3.592 123.473 119.914 -0.055 0.000 2.851 173 V HA 0.756 4.888 4.120 0.020 0.000 0.307 173 V C -1.100 174.951 176.094 -0.073 0.000 1.129 173 V CA -0.582 61.681 62.300 -0.062 0.000 0.932 173 V CB 2.110 33.911 31.823 -0.037 0.000 1.024 173 V HN 0.508 nan 8.190 nan 0.000 0.426 174 R N 4.028 124.480 120.500 -0.081 0.000 2.643 174 R HA 0.450 4.803 4.340 0.020 0.000 0.269 174 R C -1.240 175.024 176.300 -0.060 0.000 1.037 174 R CA -0.288 55.777 56.100 -0.058 0.000 0.894 174 R CB 1.516 31.808 30.300 -0.012 0.000 1.238 174 R HN 0.936 nan 8.270 nan 0.000 0.459 175 D N 3.879 124.252 120.400 -0.045 0.000 2.382 175 D HA -0.006 4.646 4.640 0.020 0.000 0.240 175 D C 1.091 177.339 176.300 -0.086 0.000 1.146 175 D CA -0.104 53.859 54.000 -0.063 0.000 0.897 175 D CB 0.935 41.706 40.800 -0.047 0.000 1.197 175 D HN 0.592 nan 8.370 nan 0.000 0.432 176 I N 1.286 121.745 120.570 -0.186 0.000 2.179 176 I HA -0.192 3.990 4.170 0.020 0.000 0.242 176 I C -0.674 175.337 176.117 -0.178 0.000 1.088 176 I CA 0.914 62.082 61.300 -0.221 0.000 1.357 176 I CB -1.274 36.508 38.000 -0.363 0.000 1.051 176 I HN 0.370 nan 8.210 nan 0.000 0.409 177 P HA -0.229 nan 4.420 nan 0.000 0.215 177 P C 1.459 178.735 177.300 -0.040 0.000 1.157 177 P CA 2.091 65.104 63.100 -0.145 0.000 0.874 177 P CB -0.052 31.569 31.700 -0.131 0.000 0.790 178 A N -1.775 121.032 122.820 -0.021 0.000 1.930 178 A HA -0.171 4.161 4.320 0.020 0.000 0.217 178 A C 2.122 179.742 177.584 0.059 0.000 1.175 178 A CA 1.162 53.208 52.037 0.016 0.000 0.627 178 A CB -1.766 17.232 19.000 -0.003 0.000 0.815 178 A HN 0.134 nan 8.150 nan 0.000 0.443 179 F N -0.062 119.856 119.950 -0.054 0.000 2.102 179 F HA -0.144 4.395 4.527 0.021 0.000 0.298 179 F C 1.894 177.734 175.800 0.066 0.000 1.105 179 F CA 1.689 59.681 58.000 -0.014 0.000 1.239 179 F CB -0.175 38.755 39.000 -0.118 0.000 0.991 179 F HN 0.215 nan 8.300 nan 0.000 0.474 180 L N 0.251 121.553 121.223 0.131 0.000 2.012 180 L HA -0.203 4.149 4.340 0.020 0.000 0.210 180 L C 2.353 179.219 176.870 -0.005 0.000 1.073 180 L CA 2.433 57.310 54.840 0.061 0.000 0.748 180 L CB -1.413 40.669 42.059 0.039 0.000 0.891 180 L HN 0.183 nan 8.230 nan 0.000 0.431 181 T N -1.679 112.878 114.554 0.006 0.000 2.684 181 T HA -0.289 4.074 4.350 0.020 0.000 0.267 181 T C 1.392 176.090 174.700 -0.004 0.000 1.036 181 T CA 1.883 63.984 62.100 0.002 0.000 1.148 181 T CB -0.674 68.205 68.868 0.019 0.000 0.863 181 T HN 0.639 nan 8.240 nan 0.000 0.436 182 W N 1.907 123.082 121.300 -0.208 0.000 2.363 182 W HA -0.006 4.661 4.660 0.012 0.000 0.296 182 W C 2.406 178.756 176.519 -0.281 0.000 1.212 182 W CA 0.940 58.137 57.345 -0.246 0.000 1.260 182 W CB -0.362 28.907 29.460 -0.319 0.000 1.131 182 W HN 0.227 nan 8.180 nan 0.000 0.530 183 A N 0.434 123.087 122.820 -0.279 0.000 2.119 183 A HA 0.249 4.581 4.320 0.020 0.000 0.216 183 A C 1.309 178.759 177.584 -0.223 0.000 1.152 183 A CA 2.075 53.910 52.037 -0.336 0.000 0.708 183 A CB -1.240 17.663 19.000 -0.162 0.000 0.805 183 A HN 0.761 nan 8.150 nan 0.000 0.460 184 Q N 0.000 119.696 119.800 -0.173 0.000 2.315 184 Q HA 0.000 4.352 4.340 0.020 0.000 0.214 184 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 184 Q CB 0.000 28.638 28.738 -0.166 0.000 1.108 184 Q HN 0.000 nan 8.270 nan 0.000 0.481