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 3ijm_1_B DATA FIRST_RESID 4 DATA SEQUENCE SHPISLKTLV QEDDIGVNAP IIHQSVIARL TAGLYPLYQS KKIPFEPLPE DATA SEQUENCE TXLTEGYSSP VPDVLLYDHQ TEEAKVIIEV CQNSGLKHDT SKIVKLIEDN DATA SEQUENCE AYGILEGFVF NYKTQQWLRY RLGDGGVATN SSFSEVLQVD LNTFV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.517 174.600 -0.139 0.000 1.055 4 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 4 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 5 H N 1.671 120.761 119.070 0.034 0.000 3.046 5 H HA 0.178 4.734 4.556 0.001 0.000 0.303 5 H C -1.448 173.895 175.328 0.025 0.000 1.002 5 H CA -0.665 55.402 56.048 0.031 0.000 1.460 5 H CB 0.067 29.852 29.762 0.038 0.000 1.493 5 H HN 0.461 nan 8.280 nan 0.000 0.559 6 P HA -0.106 nan 4.420 nan 0.000 0.217 6 P C 0.126 177.471 177.300 0.075 0.000 1.151 6 P CA 1.405 64.552 63.100 0.078 0.000 0.849 6 P CB 0.394 32.130 31.700 0.059 0.000 0.787 7 I N -1.590 119.031 120.570 0.086 0.000 2.478 7 I HA 0.169 4.340 4.170 0.001 0.000 0.287 7 I C 0.277 176.431 176.117 0.062 0.000 1.042 7 I CA -1.029 60.305 61.300 0.057 0.000 1.067 7 I CB 2.024 40.040 38.000 0.026 0.000 1.233 7 I HN -0.185 nan 8.210 nan 0.000 0.431 8 S N 5.627 121.367 115.700 0.068 0.000 2.593 8 S HA 0.358 4.828 4.470 0.001 0.000 0.269 8 S C 1.116 175.736 174.600 0.034 0.000 1.334 8 S CA -0.665 57.575 58.200 0.068 0.000 1.015 8 S CB 1.157 64.406 63.200 0.082 0.000 0.912 8 S HN 0.624 nan 8.310 nan 0.000 0.541 9 L N 1.032 122.277 121.223 0.037 0.000 2.046 9 L HA -0.137 4.203 4.340 0.001 0.000 0.208 9 L C 2.757 179.668 176.870 0.069 0.000 1.077 9 L CA 1.485 56.355 54.840 0.050 0.000 0.747 9 L CB -0.660 41.470 42.059 0.118 0.000 0.896 9 L HN 0.787 nan 8.230 nan 0.000 0.432 10 K N -0.427 120.018 120.400 0.076 0.000 2.044 10 K HA -0.186 4.134 4.320 0.001 0.000 0.210 10 K C 2.097 178.726 176.600 0.049 0.000 1.049 10 K CA 2.064 58.390 56.287 0.064 0.000 0.927 10 K CB -0.343 32.194 32.500 0.062 0.000 0.713 10 K HN 0.314 nan 8.250 nan 0.000 0.443 11 T N 1.910 116.490 114.554 0.043 0.000 2.737 11 T HA -0.080 4.271 4.350 0.001 0.000 0.265 11 T C 1.913 176.628 174.700 0.025 0.000 1.038 11 T CA 0.947 63.066 62.100 0.033 0.000 1.144 11 T CB -0.170 68.717 68.868 0.032 0.000 0.866 11 T HN 0.106 nan 8.240 nan 0.000 0.434 12 L N 0.717 121.951 121.223 0.019 0.000 2.042 12 L HA -0.113 4.227 4.340 0.001 0.000 0.210 12 L C 2.649 179.533 176.870 0.023 0.000 1.076 12 L CA 1.026 55.868 54.840 0.004 0.000 0.749 12 L CB -0.659 41.382 42.059 -0.030 0.000 0.893 12 L HN 0.151 nan 8.230 nan 0.000 0.432 13 V N -0.705 119.238 119.914 0.049 0.000 2.358 13 V HA -0.291 3.829 4.120 0.001 0.000 0.246 13 V C 2.422 178.544 176.094 0.046 0.000 1.047 13 V CA 1.578 63.924 62.300 0.076 0.000 1.035 13 V CB -0.490 31.397 31.823 0.106 0.000 0.658 13 V HN 0.482 nan 8.190 nan 0.000 0.452 14 Q N -0.232 119.589 119.800 0.036 0.000 2.096 14 Q HA -0.255 4.085 4.340 0.001 0.000 0.204 14 Q C 2.136 178.148 176.000 0.021 0.000 0.982 14 Q CA 1.948 57.766 55.803 0.026 0.000 0.850 14 Q CB -0.142 28.610 28.738 0.024 0.000 0.901 14 Q HN 0.697 nan 8.270 nan 0.000 0.422 15 E N 0.252 120.465 120.200 0.020 0.000 2.435 15 E HA -0.077 4.273 4.350 0.001 0.000 0.195 15 E C 0.009 176.618 176.600 0.014 0.000 1.029 15 E CA 0.061 56.470 56.400 0.015 0.000 0.865 15 E CB 0.233 29.940 29.700 0.012 0.000 0.833 15 E HN 0.142 nan 8.360 nan 0.000 0.510 16 D N 1.078 121.490 120.400 0.020 0.000 2.713 16 D HA -0.014 4.626 4.640 0.001 0.000 0.229 16 D C 0.347 176.658 176.300 0.019 0.000 1.136 16 D CA -0.010 54.003 54.000 0.021 0.000 1.010 16 D CB 0.058 40.880 40.800 0.037 0.000 1.084 16 D HN -0.115 nan 8.370 nan 0.000 0.495 17 D N 0.941 121.348 120.400 0.012 0.000 2.097 17 D HA -0.105 4.535 4.640 0.001 0.000 0.195 17 D C 1.847 178.151 176.300 0.007 0.000 0.989 17 D CA 0.952 54.958 54.000 0.009 0.000 0.827 17 D CB 0.290 41.094 40.800 0.006 0.000 0.966 17 D HN 0.525 nan 8.370 nan 0.000 0.456 18 I N -1.329 119.244 120.570 0.006 0.000 3.226 18 I HA 0.151 4.321 4.170 0.001 0.000 0.277 18 I C 1.636 177.756 176.117 0.005 0.000 1.243 18 I CA 0.594 61.896 61.300 0.003 0.000 1.459 18 I CB -0.001 38.000 38.000 0.001 0.000 1.093 18 I HN 0.041 nan 8.210 nan 0.000 0.453 19 G N 1.613 110.420 108.800 0.012 0.000 2.157 19 G HA2 -0.276 3.685 3.960 0.001 0.000 0.248 19 G HA3 -0.276 3.685 3.960 0.001 0.000 0.248 19 G C 0.947 175.858 174.900 0.017 0.000 0.979 19 G CA 0.446 45.557 45.100 0.018 0.000 0.650 19 G HN 0.400 nan 8.290 nan 0.000 0.529 20 V N -2.122 117.797 119.914 0.009 0.000 3.380 20 V HA 0.244 4.365 4.120 0.001 0.000 0.268 20 V C 1.675 177.771 176.094 0.004 0.000 1.168 20 V CA 1.828 64.131 62.300 0.004 0.000 1.156 20 V CB -0.095 31.728 31.823 -0.000 0.000 0.785 20 V HN 0.285 nan 8.190 nan 0.000 0.487 21 N N 0.653 119.358 118.700 0.008 0.000 2.336 21 N HA 0.256 4.997 4.740 0.001 0.000 0.189 21 N C 1.784 177.292 175.510 -0.004 0.000 1.113 21 N CA 0.968 54.017 53.050 -0.002 0.000 0.858 21 N CB 0.778 39.262 38.487 -0.006 0.000 0.970 21 N HN 0.625 nan 8.380 nan 0.000 0.471 22 A N 2.019 124.857 122.820 0.031 0.000 1.908 22 A HA -0.085 4.235 4.320 0.001 0.000 0.218 22 A C -0.348 177.258 177.584 0.037 0.000 1.181 22 A CA 1.280 53.365 52.037 0.080 0.000 0.627 22 A CB -1.296 17.780 19.000 0.127 0.000 0.818 22 A HN 0.178 nan 8.150 nan 0.000 0.445 23 P HA -0.118 nan 4.420 nan 0.000 0.217 23 P C 1.398 178.703 177.300 0.008 0.000 1.150 23 P CA 0.734 63.836 63.100 0.003 0.000 0.832 23 P CB -0.094 31.597 31.700 -0.015 0.000 0.787 24 I N -0.851 119.705 120.570 -0.022 0.000 2.179 24 I HA -0.188 3.982 4.170 0.001 0.000 0.242 24 I C 2.346 178.409 176.117 -0.090 0.000 1.088 24 I CA 1.518 62.794 61.300 -0.040 0.000 1.357 24 I CB -1.244 36.732 38.000 -0.039 0.000 1.051 24 I HN -0.046 nan 8.210 nan 0.000 0.409 25 I N -0.181 120.291 120.570 -0.164 0.000 2.226 25 I HA -0.331 3.840 4.170 0.001 0.000 0.245 25 I C 2.736 178.605 176.117 -0.414 0.000 1.100 25 I CA 1.273 62.361 61.300 -0.353 0.000 1.374 25 I CB -0.730 36.927 38.000 -0.572 0.000 1.057 25 I HN 0.324 nan 8.210 nan 0.000 0.413 26 H N 1.370 120.204 119.070 -0.393 0.000 2.319 26 H HA -0.176 4.381 4.556 0.001 0.000 0.299 26 H C 2.068 177.338 175.328 -0.098 0.000 1.092 26 H CA 1.642 57.575 56.048 -0.191 0.000 1.302 26 H CB 0.187 29.941 29.762 -0.014 0.000 1.373 26 H HN 0.321 nan 8.280 nan 0.000 0.497 27 Q N 0.174 119.998 119.800 0.040 0.000 2.167 27 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 27 Q C 2.549 178.505 176.000 -0.072 0.000 0.970 27 Q CA 0.982 56.788 55.803 0.005 0.000 0.855 27 Q CB -0.538 28.220 28.738 0.034 0.000 0.911 27 Q HN 0.330 nan 8.270 nan 0.000 0.438 28 S N 0.153 115.794 115.700 -0.099 0.000 2.368 28 S HA -0.108 4.362 4.470 0.001 0.000 0.225 28 S C 2.024 176.548 174.600 -0.126 0.000 1.030 28 S CA 1.126 59.261 58.200 -0.109 0.000 0.999 28 S CB -0.029 63.098 63.200 -0.122 0.000 0.844 28 S HN 0.187 nan 8.310 nan 0.000 0.459 29 V N 2.005 121.825 119.914 -0.157 0.000 2.343 29 V HA -0.143 3.977 4.120 0.001 0.000 0.247 29 V C 2.259 178.286 176.094 -0.112 0.000 1.051 29 V CA 1.874 64.103 62.300 -0.118 0.000 1.036 29 V CB -0.651 31.137 31.823 -0.057 0.000 0.654 29 V HN 0.511 nan 8.190 nan 0.000 0.451 30 I N 0.530 121.012 120.570 -0.148 0.000 2.163 30 I HA -0.283 3.887 4.170 0.001 0.000 0.243 30 I C 2.686 178.763 176.117 -0.067 0.000 1.085 30 I CA 1.621 62.859 61.300 -0.103 0.000 1.347 30 I CB -0.604 37.338 38.000 -0.096 0.000 1.044 30 I HN 0.305 nan 8.210 nan 0.000 0.408 31 A N 0.835 123.617 122.820 -0.064 0.000 1.877 31 A HA -0.219 4.102 4.320 0.001 0.000 0.216 31 A C 2.391 179.955 177.584 -0.033 0.000 1.186 31 A CA 1.603 53.612 52.037 -0.048 0.000 0.620 31 A CB -0.592 18.383 19.000 -0.041 0.000 0.822 31 A HN 0.311 nan 8.150 nan 0.000 0.443 32 R N -0.662 119.818 120.500 -0.033 0.000 2.073 32 R HA -0.063 4.278 4.340 0.001 0.000 0.234 32 R C 2.111 178.421 176.300 0.016 0.000 1.134 32 R CA 1.580 57.690 56.100 0.016 0.000 0.952 32 R CB -0.531 29.737 30.300 -0.054 0.000 0.850 32 R HN 0.509 nan 8.270 nan 0.000 0.433 33 L N -0.263 120.947 121.223 -0.020 0.000 2.027 33 L HA -0.162 4.179 4.340 0.001 0.000 0.206 33 L C 2.383 179.165 176.870 -0.147 0.000 1.074 33 L CA 1.414 56.218 54.840 -0.062 0.000 0.745 33 L CB -0.592 41.458 42.059 -0.015 0.000 0.898 33 L HN 0.249 nan 8.230 nan 0.000 0.433 34 T N -0.114 114.394 114.554 -0.077 0.000 2.674 34 T HA -0.182 4.168 4.350 0.001 0.000 0.265 34 T C 1.994 176.670 174.700 -0.040 0.000 1.039 34 T CA 1.397 63.471 62.100 -0.044 0.000 1.150 34 T CB -0.317 68.527 68.868 -0.039 0.000 0.864 34 T HN 0.432 nan 8.240 nan 0.000 0.427 35 A N 1.283 124.070 122.820 -0.056 0.000 1.933 35 A HA 0.129 4.450 4.320 0.001 0.000 0.218 35 A C 2.592 180.137 177.584 -0.064 0.000 1.175 35 A CA 1.818 53.835 52.037 -0.033 0.000 0.628 35 A CB -1.259 17.739 19.000 -0.005 0.000 0.814 35 A HN 0.522 nan 8.150 nan 0.000 0.444 36 G N -0.501 108.178 108.800 -0.202 0.000 2.403 36 G HA2 -0.044 3.916 3.960 0.001 0.000 0.216 36 G HA3 -0.044 3.916 3.960 0.001 0.000 0.216 36 G C 1.501 175.956 174.900 -0.741 0.000 1.154 36 G CA 0.886 45.712 45.100 -0.456 0.000 0.784 36 G HN 0.422 nan 8.290 nan 0.000 0.538 37 L N -1.250 119.559 121.223 -0.689 0.000 2.240 37 L HA 0.122 4.462 4.340 0.001 0.000 0.211 37 L C 2.467 179.271 176.870 -0.109 0.000 1.106 37 L CA 0.299 54.873 54.840 -0.442 0.000 0.793 37 L CB -0.268 41.606 42.059 -0.307 0.000 0.927 37 L HN 0.172 nan 8.230 nan 0.000 0.446 38 Y N 1.392 121.621 120.300 -0.117 0.000 2.128 38 Y HA -0.176 4.374 4.550 0.001 0.000 0.284 38 Y C -0.358 175.582 175.900 0.066 0.000 1.154 38 Y CA 1.858 59.971 58.100 0.022 0.000 1.149 38 Y CB -1.240 37.231 38.460 0.019 0.000 0.976 38 Y HN 0.155 nan 8.280 nan 0.000 0.505 39 P HA -0.172 nan 4.420 nan 0.000 0.218 39 P C 1.641 178.943 177.300 0.004 0.000 1.149 39 P CA 1.620 64.757 63.100 0.060 0.000 0.817 39 P CB -0.175 31.562 31.700 0.062 0.000 0.785 40 L N -2.294 118.932 121.223 0.005 0.000 2.083 40 L HA -0.196 4.145 4.340 0.001 0.000 0.209 40 L C 2.696 179.552 176.870 -0.023 0.000 1.083 40 L CA 1.552 56.392 54.840 -0.001 0.000 0.752 40 L CB -1.123 40.948 42.059 0.020 0.000 0.899 40 L HN -0.031 nan 8.230 nan 0.000 0.433 41 Y N 1.054 121.250 120.300 -0.172 0.000 2.163 41 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 41 Y C 2.646 178.425 175.900 -0.203 0.000 1.136 41 Y CA 1.541 59.507 58.100 -0.224 0.000 1.147 41 Y CB -0.310 37.935 38.460 -0.357 0.000 0.987 41 Y HN 0.149 nan 8.280 nan 0.000 0.509 42 Q N -0.404 119.178 119.800 -0.362 0.000 2.167 42 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 42 Q C 2.140 177.992 176.000 -0.247 0.000 0.970 42 Q CA 1.696 57.286 55.803 -0.355 0.000 0.855 42 Q CB -0.190 28.474 28.738 -0.123 0.000 0.911 42 Q HN 0.593 nan 8.270 nan 0.000 0.438 43 S N -0.423 115.179 115.700 -0.163 0.000 2.593 43 S HA 0.076 4.547 4.470 0.001 0.000 0.217 43 S C 0.367 174.892 174.600 -0.125 0.000 0.966 43 S CA -0.128 58.005 58.200 -0.112 0.000 0.914 43 S CB 0.336 63.500 63.200 -0.059 0.000 0.776 43 S HN 0.133 nan 8.310 nan 0.000 0.523 44 K N 0.074 120.367 120.400 -0.178 0.000 3.391 44 K HA -0.129 4.191 4.320 0.001 0.000 0.307 44 K C 0.426 176.959 176.600 -0.113 0.000 1.304 44 K CA 0.963 57.151 56.287 -0.166 0.000 0.904 44 K CB -1.900 30.513 32.500 -0.145 0.000 1.293 44 K HN 0.417 nan 8.250 nan 0.000 0.470 45 K N 0.514 120.863 120.400 -0.085 0.000 2.155 45 K HA 0.063 4.384 4.320 0.001 0.000 0.203 45 K C 1.553 178.111 176.600 -0.070 0.000 1.052 45 K CA 1.168 57.420 56.287 -0.058 0.000 0.948 45 K CB -0.053 32.430 32.500 -0.027 0.000 0.728 45 K HN 0.661 nan 8.250 nan 0.000 0.448 46 I N -2.085 118.442 120.570 -0.071 0.000 2.646 46 I HA 0.319 4.490 4.170 0.001 0.000 0.299 46 I C -2.264 173.770 176.117 -0.137 0.000 1.036 46 I CA -2.455 58.778 61.300 -0.112 0.000 1.074 46 I CB 2.573 40.548 38.000 -0.043 0.000 1.258 46 I HN -0.280 nan 8.210 nan 0.000 0.430 47 P HA 0.182 nan 4.420 nan 0.000 0.251 47 P C -0.395 176.783 177.300 -0.203 0.000 1.223 47 P CA 0.594 63.458 63.100 -0.394 0.000 0.796 47 P CB 0.029 31.305 31.700 -0.706 0.000 1.068 48 F N 0.574 120.601 119.950 0.129 0.000 2.469 48 F HA 0.419 4.947 4.527 0.001 0.000 0.332 48 F C 0.895 176.494 175.800 -0.334 0.000 1.103 48 F CA -2.345 55.635 58.000 -0.033 0.000 0.979 48 F CB 0.951 39.919 39.000 -0.053 0.000 1.137 48 F HN -0.244 nan 8.300 nan 0.000 0.463 49 E N 4.428 124.368 120.200 -0.434 0.000 2.259 49 E HA 0.265 4.616 4.350 0.001 0.000 0.281 49 E C -2.545 173.870 176.600 -0.308 0.000 1.037 49 E CA -2.020 53.798 56.400 -0.970 0.000 0.854 49 E CB 0.879 30.180 29.700 -0.666 0.000 1.051 49 E HN 0.167 nan 8.360 nan 0.000 0.409 50 P HA 0.101 nan 4.420 nan 0.000 0.276 50 P C -1.039 176.302 177.300 0.069 0.000 1.243 50 P CA 0.270 63.363 63.100 -0.012 0.000 0.768 50 P CB 0.397 32.126 31.700 0.048 0.000 0.856 51 L N 6.160 127.394 121.223 0.018 0.000 2.409 51 L HA 0.494 4.835 4.340 0.001 0.000 0.272 51 L C -2.339 174.520 176.870 -0.019 0.000 0.980 51 L CA -2.426 52.411 54.840 -0.004 0.000 0.826 51 L CB 2.877 44.895 42.059 -0.068 0.000 1.268 51 L HN 0.161 nan 8.230 nan 0.000 0.407 52 P HA 0.137 nan 4.420 nan 0.000 0.282 52 P C -0.629 176.655 177.300 -0.027 0.000 1.249 52 P CA -0.083 63.004 63.100 -0.021 0.000 0.806 52 P CB 0.948 32.633 31.700 -0.025 0.000 0.984 53 E N -0.878 119.314 120.200 -0.014 0.000 2.199 53 E HA -0.154 4.196 4.350 0.001 0.000 0.208 53 E C -0.267 176.309 176.600 -0.041 0.000 1.310 53 E CA 0.673 57.066 56.400 -0.013 0.000 0.709 53 E CB -1.606 28.097 29.700 0.004 0.000 1.127 53 E HN 0.506 nan 8.360 nan 0.000 0.354 57 T N -4.324 110.222 114.554 -0.013 0.000 2.778 57 T HA 0.364 4.715 4.350 0.001 0.000 0.293 57 T C 0.105 174.821 174.700 0.026 0.000 1.144 57 T CA -0.601 61.530 62.100 0.052 0.000 1.010 57 T CB 2.184 71.123 68.868 0.117 0.000 1.325 57 T HN -0.029 nan 8.240 nan 0.000 0.515 58 E N 0.241 120.469 120.200 0.046 0.000 2.502 58 E HA 0.157 4.507 4.350 0.001 0.000 0.194 58 E C 1.188 177.832 176.600 0.074 0.000 1.062 58 E CA 0.079 56.507 56.400 0.047 0.000 0.867 58 E CB -0.368 29.361 29.700 0.050 0.000 0.888 58 E HN 0.794 nan 8.360 nan 0.000 0.510 59 G N 1.034 109.883 108.800 0.082 0.000 2.491 59 G HA2 0.002 3.962 3.960 0.001 0.000 0.242 59 G HA3 0.002 3.962 3.960 0.001 0.000 0.242 59 G C 0.711 175.663 174.900 0.086 0.000 1.266 59 G CA -0.256 44.931 45.100 0.144 0.000 0.844 59 G HN 0.172 nan 8.290 nan 0.000 0.571 60 Y N 0.688 120.998 120.300 0.016 0.000 2.139 60 Y HA -0.194 4.356 4.550 0.001 0.000 0.282 60 Y C 2.379 178.285 175.900 0.011 0.000 1.179 60 Y CA 1.446 59.553 58.100 0.011 0.000 1.161 60 Y CB -0.758 37.708 38.460 0.010 0.000 0.970 60 Y HN 0.406 nan 8.280 nan 0.000 0.511 61 S N 0.075 115.146 115.700 -1.049 0.000 2.597 61 S HA 0.175 4.645 4.470 0.001 0.000 0.224 61 S C 0.702 175.087 174.600 -0.359 0.000 0.955 61 S CA -0.087 57.649 58.200 -0.773 0.000 0.933 61 S CB -0.889 61.604 63.200 -1.177 0.000 0.788 61 S HN 0.493 nan 8.310 nan 0.000 0.488 62 S N 3.141 118.697 115.700 -0.239 0.000 2.552 62 S HA 0.282 4.752 4.470 0.001 0.000 0.289 62 S C -2.441 172.078 174.600 -0.135 0.000 1.304 62 S CA -0.965 57.156 58.200 -0.133 0.000 1.063 62 S CB 0.081 63.229 63.200 -0.087 0.000 0.848 62 S HN 0.365 nan 8.310 nan 0.000 0.499 63 P HA 0.186 nan 4.420 nan 0.000 0.269 63 P C -1.237 175.972 177.300 -0.151 0.000 1.209 63 P CA -0.312 62.694 63.100 -0.157 0.000 0.776 63 P CB 0.427 31.994 31.700 -0.222 0.000 0.876 64 V N 3.689 123.543 119.914 -0.100 0.000 2.454 64 V HA 0.232 4.353 4.120 0.001 0.000 0.267 64 V C -2.275 173.793 176.094 -0.044 0.000 0.993 64 V CA -1.607 60.648 62.300 -0.076 0.000 0.836 64 V CB 0.905 32.696 31.823 -0.053 0.000 1.055 64 V HN 0.513 nan 8.190 nan 0.000 0.452 65 P HA 0.177 nan 4.420 nan 0.000 0.269 65 P C 0.561 177.873 177.300 0.020 0.000 1.209 65 P CA -0.005 63.093 63.100 -0.005 0.000 0.776 65 P CB 0.971 32.663 31.700 -0.013 0.000 0.876 66 D N 0.244 120.679 120.400 0.057 0.000 2.117 66 D HA -0.049 4.591 4.640 0.001 0.000 0.197 66 D C 0.496 176.813 176.300 0.028 0.000 0.987 66 D CA 1.553 55.591 54.000 0.064 0.000 0.829 66 D CB 0.124 40.971 40.800 0.078 0.000 0.961 66 D HN 0.093 nan 8.370 nan 0.000 0.460 67 V N 0.529 120.465 119.914 0.035 0.000 2.841 67 V HA 0.442 4.563 4.120 0.001 0.000 0.310 67 V C -0.670 175.443 176.094 0.032 0.000 1.090 67 V CA -1.034 61.281 62.300 0.024 0.000 0.930 67 V CB 2.438 34.276 31.823 0.025 0.000 1.014 67 V HN 0.018 nan 8.190 nan 0.000 0.425 68 L N 2.513 123.744 121.223 0.013 0.000 2.376 68 L HA 0.778 5.119 4.340 0.001 0.000 0.258 68 L C -1.509 175.369 176.870 0.014 0.000 1.013 68 L CA -0.681 54.168 54.840 0.014 0.000 0.822 68 L CB 1.906 43.962 42.059 -0.005 0.000 1.388 68 L HN 0.335 nan 8.230 nan 0.000 0.413 69 L N 2.572 123.799 121.223 0.006 0.000 2.295 69 L HA 0.406 4.747 4.340 0.001 0.000 0.281 69 L C -1.094 175.745 176.870 -0.051 0.000 1.018 69 L CA -0.126 54.719 54.840 0.009 0.000 0.841 69 L CB 0.869 42.958 42.059 0.050 0.000 1.218 69 L HN 0.759 nan 8.230 nan 0.000 0.424 70 Y N 3.086 123.289 120.300 -0.162 0.000 2.326 70 Y HA 0.221 4.772 4.550 0.001 0.000 0.337 70 Y C 0.352 176.169 175.900 -0.138 0.000 1.023 70 Y CA -0.528 57.432 58.100 -0.232 0.000 1.143 70 Y CB 0.968 39.235 38.460 -0.321 0.000 1.183 70 Y HN 0.491 nan 8.280 nan 0.000 0.485 71 D N 4.940 124.944 120.400 -0.660 0.000 2.428 71 D HA 0.080 4.721 4.640 0.001 0.000 0.221 71 D C 0.840 176.761 176.300 -0.631 0.000 1.123 71 D CA 0.158 53.976 54.000 -0.304 0.000 0.869 71 D CB 0.245 40.914 40.800 -0.219 0.000 1.032 71 D HN 0.787 nan 8.370 nan 0.000 0.506 72 H N 2.204 121.120 119.070 -0.257 0.000 2.421 72 H HA -0.096 4.460 4.556 0.001 0.000 0.298 72 H C 1.354 176.639 175.328 -0.071 0.000 1.087 72 H CA 1.042 57.018 56.048 -0.121 0.000 1.330 72 H CB 0.639 30.474 29.762 0.120 0.000 1.388 72 H HN 0.540 nan 8.280 nan 0.000 0.526 73 Q N -0.047 119.796 119.800 0.071 0.000 2.079 73 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 73 Q C 2.279 178.278 176.000 -0.001 0.000 0.974 73 Q CA 1.848 57.682 55.803 0.052 0.000 0.840 73 Q CB -0.410 28.365 28.738 0.062 0.000 0.898 73 Q HN 0.583 nan 8.270 nan 0.000 0.430 74 T N -2.759 111.758 114.554 -0.062 0.000 3.060 74 T HA 0.112 4.462 4.350 0.001 0.000 0.249 74 T C 0.114 174.754 174.700 -0.100 0.000 1.079 74 T CA 0.220 62.280 62.100 -0.066 0.000 1.013 74 T CB 0.126 68.957 68.868 -0.062 0.000 0.975 74 T HN 0.355 nan 8.240 nan 0.000 0.518 75 E N 0.829 120.910 120.200 -0.198 0.000 2.476 75 E HA -0.161 4.190 4.350 0.001 0.000 0.251 75 E C -0.615 175.926 176.600 -0.099 0.000 1.130 75 E CA 0.543 56.863 56.400 -0.133 0.000 0.736 75 E CB -1.640 28.104 29.700 0.074 0.000 1.298 75 E HN 0.756 nan 8.360 nan 0.000 0.400 76 E N -0.537 119.477 120.200 -0.310 0.000 2.317 76 E HA 0.616 4.966 4.350 0.001 0.000 0.270 76 E C -0.646 175.823 176.600 -0.218 0.000 0.885 76 E CA -0.553 55.766 56.400 -0.135 0.000 0.760 76 E CB 1.811 31.455 29.700 -0.095 0.000 1.227 76 E HN 0.203 nan 8.360 nan 0.000 0.434 77 A N 2.515 125.321 122.820 -0.023 0.000 2.404 77 A HA 0.146 4.466 4.320 0.001 0.000 0.273 77 A C 0.594 178.078 177.584 -0.167 0.000 1.144 77 A CA -0.182 51.822 52.037 -0.056 0.000 0.806 77 A CB 0.257 19.260 19.000 0.005 0.000 1.080 77 A HN 0.436 nan 8.150 nan 0.000 0.509 78 K N 1.443 121.642 120.400 -0.334 0.000 2.308 78 K HA 0.197 4.517 4.320 0.001 0.000 0.197 78 K C -0.065 176.438 176.600 -0.162 0.000 1.049 78 K CA 0.773 56.843 56.287 -0.362 0.000 0.991 78 K CB 0.217 32.208 32.500 -0.849 0.000 0.836 78 K HN 0.474 nan 8.250 nan 0.000 0.500 79 V N 2.925 122.782 119.914 -0.094 0.000 2.760 79 V HA 0.455 4.575 4.120 0.001 0.000 0.309 79 V C -0.342 175.798 176.094 0.075 0.000 1.077 79 V CA -1.187 61.142 62.300 0.049 0.000 0.910 79 V CB 2.298 34.191 31.823 0.116 0.000 1.008 79 V HN 0.138 nan 8.190 nan 0.000 0.424 80 I N 1.867 122.516 120.570 0.133 0.000 2.740 80 I HA 0.789 4.960 4.170 0.001 0.000 0.303 80 I C -1.140 175.123 176.117 0.244 0.000 1.044 80 I CA -0.916 60.464 61.300 0.133 0.000 1.064 80 I CB 2.369 40.415 38.000 0.076 0.000 1.249 80 I HN 0.455 nan 8.210 nan 0.000 0.433 81 I N 3.460 124.156 120.570 0.209 0.000 2.499 81 I HA 0.413 4.584 4.170 0.001 0.000 0.288 81 I C -0.780 175.449 176.117 0.186 0.000 1.048 81 I CA -0.505 60.961 61.300 0.277 0.000 1.062 81 I CB 2.073 40.222 38.000 0.249 0.000 1.238 81 I HN 0.550 nan 8.210 nan 0.000 0.426 82 E N 5.565 125.885 120.200 0.200 0.000 2.183 82 E HA 0.504 4.855 4.350 0.001 0.000 0.271 82 E C -1.044 175.643 176.600 0.144 0.000 0.919 82 E CA -0.710 55.780 56.400 0.150 0.000 0.781 82 E CB 3.134 32.913 29.700 0.132 0.000 1.140 82 E HN 0.195 nan 8.360 nan 0.000 0.402 83 V N 2.661 122.660 119.914 0.140 0.000 2.370 83 V HA 0.177 4.297 4.120 0.001 0.000 0.283 83 V C 0.345 176.577 176.094 0.230 0.000 1.023 83 V CA -0.889 61.492 62.300 0.134 0.000 0.857 83 V CB 1.276 33.062 31.823 -0.062 0.000 0.985 83 V HN 0.795 nan 8.190 nan 0.000 0.443 84 C N 4.206 123.558 119.300 0.087 0.000 2.679 84 C HA 0.317 4.778 4.460 0.001 0.000 0.417 84 C C 0.469 175.541 174.990 0.137 0.000 1.302 84 C CA -0.110 58.925 59.018 0.028 0.000 1.973 84 C CB -0.274 27.380 27.740 -0.144 0.000 2.715 84 C HN 0.932 nan 8.230 nan 0.000 0.628 85 Q N 2.115 121.954 119.800 0.065 0.000 2.350 85 Q HA 0.163 4.503 4.340 0.001 0.000 0.255 85 Q C -0.652 175.329 176.000 -0.031 0.000 0.951 85 Q CA -0.321 55.522 55.803 0.066 0.000 0.751 85 Q CB 0.528 29.215 28.738 -0.084 0.000 1.296 85 Q HN 0.842 nan 8.270 nan 0.000 0.453 86 N N 1.428 120.099 118.700 -0.048 0.000 2.714 86 N HA -0.183 4.557 4.740 0.001 0.000 0.252 86 N C -1.435 174.023 175.510 -0.086 0.000 1.014 86 N CA 1.722 54.731 53.050 -0.068 0.000 0.735 86 N CB -1.234 37.226 38.487 -0.045 0.000 0.924 86 N HN 0.682 nan 8.380 nan 0.000 0.540 87 S N -3.114 112.524 115.700 -0.102 0.000 2.570 87 S HA 0.763 5.234 4.470 0.001 0.000 0.270 87 S C 0.161 174.699 174.600 -0.105 0.000 1.149 87 S CA -0.439 57.701 58.200 -0.101 0.000 0.837 87 S CB 2.053 65.214 63.200 -0.064 0.000 1.124 87 S HN 0.316 nan 8.310 nan 0.000 0.465 88 G N 0.320 109.065 108.800 -0.091 0.000 2.415 88 G HA2 0.463 4.424 3.960 0.001 0.000 0.269 88 G HA3 0.463 4.424 3.960 0.001 0.000 0.269 88 G C 0.546 175.456 174.900 0.018 0.000 1.209 88 G CA -0.690 44.393 45.100 -0.029 0.000 0.835 88 G HN 0.836 nan 8.290 nan 0.000 0.534 89 L N 1.641 122.858 121.223 -0.009 0.000 2.017 89 L HA 0.001 4.341 4.340 0.001 0.000 0.208 89 L C 2.663 179.555 176.870 0.038 0.000 1.073 89 L CA 1.995 56.831 54.840 -0.006 0.000 0.745 89 L CB -0.372 41.666 42.059 -0.036 0.000 0.894 89 L HN 0.629 nan 8.230 nan 0.000 0.432 90 K N -1.625 118.806 120.400 0.052 0.000 2.025 90 K HA -0.156 4.164 4.320 0.001 0.000 0.207 90 K C 2.082 178.675 176.600 -0.011 0.000 1.049 90 K CA 1.606 57.900 56.287 0.013 0.000 0.933 90 K CB -0.385 32.104 32.500 -0.017 0.000 0.714 90 K HN 0.408 nan 8.250 nan 0.000 0.438 91 H N 0.956 120.013 119.070 -0.022 0.000 2.290 91 H HA -0.117 4.439 4.556 0.001 0.000 0.298 91 H C 1.650 176.967 175.328 -0.019 0.000 1.087 91 H CA 1.907 57.942 56.048 -0.023 0.000 1.291 91 H CB -0.110 29.636 29.762 -0.026 0.000 1.369 91 H HN 0.179 nan 8.280 nan 0.000 0.492 92 D N -0.905 119.561 120.400 0.110 0.000 2.219 92 D HA -0.082 4.558 4.640 0.001 0.000 0.205 92 D C 1.949 178.274 176.300 0.042 0.000 0.970 92 D CA 1.137 55.175 54.000 0.063 0.000 0.851 92 D CB -0.337 40.495 40.800 0.053 0.000 0.943 92 D HN 0.367 nan 8.370 nan 0.000 0.488 93 T N -0.256 114.319 114.554 0.035 0.000 2.777 93 T HA -0.076 4.275 4.350 0.001 0.000 0.266 93 T C 2.110 176.790 174.700 -0.034 0.000 1.040 93 T CA 1.013 63.124 62.100 0.019 0.000 1.141 93 T CB -0.146 68.741 68.868 0.031 0.000 0.868 93 T HN 0.022 nan 8.240 nan 0.000 0.444 94 S N 1.018 116.689 115.700 -0.050 0.000 2.399 94 S HA -0.073 4.397 4.470 0.001 0.000 0.231 94 S C 2.034 176.591 174.600 -0.071 0.000 1.022 94 S CA 1.008 59.157 58.200 -0.085 0.000 0.983 94 S CB -0.141 63.002 63.200 -0.094 0.000 0.803 94 S HN 0.507 nan 8.310 nan 0.000 0.480 95 K N 1.072 121.454 120.400 -0.030 0.000 2.025 95 K HA -0.041 4.280 4.320 0.001 0.000 0.207 95 K C 2.188 178.778 176.600 -0.017 0.000 1.049 95 K CA 1.540 57.818 56.287 -0.016 0.000 0.933 95 K CB -0.460 32.045 32.500 0.008 0.000 0.714 95 K HN 0.555 nan 8.250 nan 0.000 0.438 96 I N -1.626 118.940 120.570 -0.007 0.000 2.361 96 I HA -0.189 3.981 4.170 0.001 0.000 0.251 96 I C 1.944 178.042 176.117 -0.031 0.000 1.133 96 I CA 1.026 62.332 61.300 0.011 0.000 1.413 96 I CB -0.454 37.579 38.000 0.055 0.000 1.073 96 I HN -0.204 nan 8.210 nan 0.000 0.424 97 V N 1.599 121.422 119.914 -0.151 0.000 2.343 97 V HA -0.288 3.833 4.120 0.001 0.000 0.247 97 V C 2.795 178.754 176.094 -0.225 0.000 1.051 97 V CA 2.446 64.506 62.300 -0.400 0.000 1.036 97 V CB -0.922 30.525 31.823 -0.625 0.000 0.654 97 V HN 0.513 nan 8.190 nan 0.000 0.451 98 K N -0.472 119.852 120.400 -0.126 0.000 2.057 98 K HA -0.176 4.144 4.320 0.001 0.000 0.206 98 K C 2.155 178.756 176.600 0.002 0.000 1.050 98 K CA 1.291 57.541 56.287 -0.061 0.000 0.935 98 K CB -0.193 32.283 32.500 -0.041 0.000 0.715 98 K HN 0.268 nan 8.250 nan 0.000 0.439 99 L N 1.558 122.802 121.223 0.034 0.000 2.079 99 L HA -0.149 4.192 4.340 0.001 0.000 0.210 99 L C 1.980 178.932 176.870 0.137 0.000 1.081 99 L CA 1.552 56.460 54.840 0.113 0.000 0.752 99 L CB -0.293 41.825 42.059 0.098 0.000 0.896 99 L HN 0.253 nan 8.230 nan 0.000 0.433 100 I N -1.414 119.219 120.570 0.105 0.000 2.277 100 I HA -0.155 4.015 4.170 0.001 0.000 0.243 100 I C 2.147 178.334 176.117 0.117 0.000 1.094 100 I CA 0.641 62.026 61.300 0.142 0.000 1.393 100 I CB -0.242 37.899 38.000 0.235 0.000 1.078 100 I HN 0.166 nan 8.210 nan 0.000 0.417 101 E N 0.597 120.849 120.200 0.086 0.000 2.274 101 E HA -0.163 4.188 4.350 0.001 0.000 0.194 101 E C 1.267 177.882 176.600 0.025 0.000 0.996 101 E CA 0.802 57.242 56.400 0.065 0.000 0.840 101 E CB -0.237 29.483 29.700 0.034 0.000 0.772 101 E HN 0.418 nan 8.360 nan 0.000 0.491 102 D N 0.792 121.198 120.400 0.012 0.000 2.348 102 D HA -0.067 4.573 4.640 0.001 0.000 0.216 102 D C 0.248 176.520 176.300 -0.046 0.000 0.970 102 D CA 0.198 54.187 54.000 -0.017 0.000 0.889 102 D CB -0.072 40.715 40.800 -0.022 0.000 0.912 102 D HN 0.043 nan 8.370 nan 0.000 0.524 103 N N -1.041 117.644 118.700 -0.026 0.000 2.753 103 N HA -0.234 4.506 4.740 0.001 0.000 0.251 103 N C 0.874 176.310 175.510 -0.123 0.000 1.097 103 N CA 0.828 53.852 53.050 -0.043 0.000 0.786 103 N CB -1.220 37.248 38.487 -0.031 0.000 1.137 103 N HN 0.306 nan 8.380 nan 0.000 0.566 104 A N -0.988 121.672 122.820 -0.267 0.000 2.016 104 A HA 0.028 4.348 4.320 0.001 0.000 0.217 104 A C 1.323 178.596 177.584 -0.517 0.000 1.162 104 A CA 1.162 52.881 52.037 -0.529 0.000 0.662 104 A CB -0.156 18.271 19.000 -0.954 0.000 0.812 104 A HN 0.361 nan 8.150 nan 0.000 0.450 105 Y N -1.841 118.456 120.300 -0.006 0.000 2.500 105 Y HA 0.402 4.952 4.550 0.001 0.000 0.246 105 Y C 1.682 177.566 175.900 -0.027 0.000 1.146 105 Y CA -0.321 57.773 58.100 -0.010 0.000 1.230 105 Y CB 0.234 38.691 38.460 -0.005 0.000 1.214 105 Y HN 0.378 nan 8.280 nan 0.000 0.526 106 G N 1.145 109.992 108.800 0.078 0.000 2.148 106 G HA2 -0.309 3.651 3.960 0.001 0.000 0.254 106 G HA3 -0.309 3.651 3.960 0.001 0.000 0.254 106 G C 0.056 174.958 174.900 0.003 0.000 0.981 106 G CA 0.074 45.185 45.100 0.018 0.000 0.670 106 G HN 0.302 nan 8.290 nan 0.000 0.528 107 I N 0.924 121.525 120.570 0.052 0.000 2.517 107 I HA 0.198 4.368 4.170 0.001 0.000 0.285 107 I C 1.822 177.951 176.117 0.019 0.000 1.106 107 I CA -0.318 60.999 61.300 0.028 0.000 1.402 107 I CB 0.831 38.875 38.000 0.073 0.000 1.399 107 I HN 0.032 nan 8.210 nan 0.000 0.535 108 L N 4.930 126.144 121.223 -0.015 0.000 2.354 108 L HA 0.260 4.601 4.340 0.001 0.000 0.212 108 L C 0.803 177.653 176.870 -0.034 0.000 1.091 108 L CA 0.613 55.441 54.840 -0.019 0.000 0.828 108 L CB -0.033 42.012 42.059 -0.024 0.000 0.973 108 L HN 0.641 nan 8.230 nan 0.000 0.461 109 E N -0.602 119.588 120.200 -0.016 0.000 2.352 109 E HA 0.532 4.882 4.350 0.001 0.000 0.280 109 E C -1.301 175.289 176.600 -0.017 0.000 0.930 109 E CA -0.470 55.893 56.400 -0.062 0.000 0.765 109 E CB 2.407 32.098 29.700 -0.015 0.000 1.219 109 E HN 0.004 nan 8.360 nan 0.000 0.434 110 G N 2.215 110.938 108.800 -0.129 0.000 2.612 110 G HA2 0.695 4.655 3.960 0.001 0.000 0.298 110 G HA3 0.695 4.655 3.960 0.001 0.000 0.298 110 G C -1.662 173.077 174.900 -0.268 0.000 1.336 110 G CA -0.512 44.577 45.100 -0.020 0.000 0.953 110 G HN 0.284 nan 8.290 nan 0.000 0.482 111 F N -0.132 119.945 119.950 0.211 0.000 2.576 111 F HA 0.661 5.189 4.527 0.001 0.000 0.313 111 F C -0.091 175.882 175.800 0.288 0.000 1.078 111 F CA -0.903 57.288 58.000 0.318 0.000 0.921 111 F CB 2.918 42.198 39.000 0.467 0.000 1.232 111 F HN 0.302 nan 8.300 nan 0.000 0.459 112 V N 2.867 123.065 119.914 0.473 0.000 2.531 112 V HA 0.415 4.536 4.120 0.001 0.000 0.301 112 V C -1.403 174.821 176.094 0.215 0.000 1.034 112 V CA -0.850 61.615 62.300 0.276 0.000 0.865 112 V CB 1.974 33.892 31.823 0.158 0.000 0.995 112 V HN 0.560 nan 8.190 nan 0.000 0.424 113 F N 4.712 124.529 119.950 -0.222 0.000 2.477 113 F HA 0.587 5.114 4.527 0.001 0.000 0.335 113 F C -0.140 175.449 175.800 -0.351 0.000 1.130 113 F CA -0.794 56.828 58.000 -0.630 0.000 0.948 113 F CB 1.569 39.834 39.000 -1.225 0.000 1.154 113 F HN 0.510 nan 8.300 nan 0.000 0.439 114 N N 5.453 123.614 118.700 -0.898 0.000 2.462 114 N HA 0.044 4.784 4.740 0.001 0.000 0.242 114 N C 0.369 175.160 175.510 -1.199 0.000 1.010 114 N CA -0.349 52.217 53.050 -0.806 0.000 0.939 114 N CB 0.372 38.568 38.487 -0.485 0.000 1.127 114 N HN 0.701 nan 8.380 nan 0.000 0.509 115 Y N 3.048 122.816 120.300 -0.888 0.000 2.509 115 Y HA 0.189 4.740 4.550 0.001 0.000 0.293 115 Y C 1.357 177.046 175.900 -0.351 0.000 1.133 115 Y CA 0.696 58.374 58.100 -0.702 0.000 1.283 115 Y CB -0.112 38.208 38.460 -0.234 0.000 1.001 115 Y HN 0.340 nan 8.280 nan 0.000 0.555 116 K N 0.404 120.505 120.400 -0.499 0.000 2.103 116 K HA -0.049 4.271 4.320 0.001 0.000 0.204 116 K C 1.746 178.253 176.600 -0.155 0.000 1.052 116 K CA 1.817 57.965 56.287 -0.232 0.000 0.945 116 K CB -0.189 32.132 32.500 -0.298 0.000 0.722 116 K HN 0.555 nan 8.250 nan 0.000 0.443 117 T N -2.506 111.912 114.554 -0.227 0.000 3.023 117 T HA 0.076 4.426 4.350 0.001 0.000 0.253 117 T C 0.136 174.776 174.700 -0.099 0.000 1.038 117 T CA -0.305 61.716 62.100 -0.132 0.000 0.962 117 T CB 0.214 69.006 68.868 -0.126 0.000 1.018 117 T HN 0.046 nan 8.240 nan 0.000 0.521 118 Q N 1.249 120.917 119.800 -0.221 0.000 2.457 118 Q HA -0.151 4.189 4.340 0.001 0.000 0.283 118 Q C -0.533 175.501 176.000 0.056 0.000 1.234 118 Q CA 0.700 56.441 55.803 -0.103 0.000 0.877 118 Q CB -1.660 27.222 28.738 0.240 0.000 1.250 118 Q HN 0.563 nan 8.270 nan 0.000 0.481 119 Q N -0.796 118.908 119.800 -0.160 0.000 2.222 119 Q HA 0.547 4.887 4.340 0.001 0.000 0.252 119 Q C -0.424 175.616 176.000 0.067 0.000 0.926 119 Q CA -0.004 55.837 55.803 0.063 0.000 0.899 119 Q CB 0.924 29.676 28.738 0.024 0.000 1.250 119 Q HN 0.291 nan 8.270 nan 0.000 0.441 120 W N 1.680 123.126 121.300 0.243 0.000 2.736 120 W HA 0.599 5.260 4.660 0.001 0.000 0.335 120 W C -0.608 176.047 176.519 0.227 0.000 1.059 120 W CA -0.394 57.140 57.345 0.316 0.000 1.226 120 W CB 1.300 30.973 29.460 0.356 0.000 1.416 120 W HN 0.327 nan 8.180 nan 0.000 0.505 121 L N 2.682 124.200 121.223 0.491 0.000 2.354 121 L HA 0.667 5.007 4.340 0.001 0.000 0.269 121 L C -0.161 176.896 176.870 0.310 0.000 1.005 121 L CA -1.298 53.736 54.840 0.323 0.000 0.819 121 L CB 2.271 44.445 42.059 0.193 0.000 1.311 121 L HN 0.384 nan 8.230 nan 0.000 0.423 122 R N 1.329 121.905 120.500 0.127 0.000 2.670 122 R HA 0.487 4.828 4.340 0.001 0.000 0.289 122 R C -2.005 174.250 176.300 -0.075 0.000 0.965 122 R CA -0.559 55.423 56.100 -0.196 0.000 0.899 122 R CB 1.987 32.127 30.300 -0.267 0.000 1.173 122 R HN 0.525 nan 8.270 nan 0.000 0.456 123 Y N 2.785 122.917 120.300 -0.281 0.000 2.425 123 Y HA 0.470 5.020 4.550 0.001 0.000 0.344 123 Y C -1.095 174.702 175.900 -0.173 0.000 0.969 123 Y CA -0.843 57.161 58.100 -0.160 0.000 1.052 123 Y CB 1.598 40.004 38.460 -0.090 0.000 1.215 123 Y HN 0.516 nan 8.280 nan 0.000 0.451 124 R N 5.548 125.434 120.500 -1.024 0.000 2.445 124 R HA 0.398 4.738 4.340 0.001 0.000 0.308 124 R C -1.301 174.478 176.300 -0.867 0.000 0.961 124 R CA -1.340 54.344 56.100 -0.694 0.000 0.862 124 R CB 1.825 31.890 30.300 -0.392 0.000 1.144 124 R HN 0.698 nan 8.270 nan 0.000 0.447 125 L N 2.362 123.371 121.223 -0.357 0.000 2.640 125 L HA 0.012 4.352 4.340 0.001 0.000 0.280 125 L C 1.124 177.918 176.870 -0.126 0.000 1.229 125 L CA 2.174 56.947 54.840 -0.112 0.000 0.919 125 L CB 0.169 42.215 42.059 -0.022 0.000 1.168 125 L HN 0.995 nan 8.230 nan 0.000 0.496 126 G N 2.794 111.577 108.800 -0.028 0.000 2.176 126 G HA2 -0.242 3.718 3.960 0.001 0.000 0.232 126 G HA3 -0.242 3.718 3.960 0.001 0.000 0.232 126 G C 0.551 175.439 174.900 -0.020 0.000 0.986 126 G CA 0.229 45.321 45.100 -0.014 0.000 0.643 126 G HN 0.655 nan 8.290 nan 0.000 0.522 127 D N 0.657 121.018 120.400 -0.065 0.000 2.370 127 D HA 0.420 5.061 4.640 0.001 0.000 0.230 127 D C 1.763 178.152 176.300 0.148 0.000 1.143 127 D CA 1.164 55.150 54.000 -0.024 0.000 0.834 127 D CB -0.442 40.241 40.800 -0.195 0.000 0.944 127 D HN 1.334 nan 8.370 nan 0.000 0.504 128 G N 0.240 109.139 108.800 0.165 0.000 2.179 128 G HA2 -0.232 3.729 3.960 0.001 0.000 0.257 128 G HA3 -0.232 3.729 3.960 0.001 0.000 0.257 128 G C 1.176 176.157 174.900 0.135 0.000 1.010 128 G CA 0.418 45.593 45.100 0.126 0.000 0.736 128 G HN 0.823 nan 8.290 nan 0.000 0.513 129 G N -3.049 105.888 108.800 0.228 0.000 2.179 129 G HA2 -0.035 3.925 3.960 0.001 0.000 0.260 129 G HA3 -0.035 3.925 3.960 0.001 0.000 0.260 129 G C 0.370 175.274 174.900 0.008 0.000 0.977 129 G CA 0.580 45.657 45.100 -0.038 0.000 0.641 129 G HN 1.680 nan 8.290 nan 0.000 0.533 130 V N 1.282 121.337 119.914 0.235 0.000 2.383 130 V HA 0.745 4.865 4.120 0.001 0.000 0.275 130 V C 0.837 177.096 176.094 0.275 0.000 1.036 130 V CA -0.229 62.170 62.300 0.165 0.000 0.889 130 V CB 1.146 33.034 31.823 0.108 0.000 0.985 130 V HN 0.961 nan 8.190 nan 0.000 0.459 131 A N 4.410 127.347 122.820 0.195 0.000 2.271 131 A HA 0.879 5.200 4.320 0.001 0.000 0.288 131 A C 0.422 178.078 177.584 0.120 0.000 1.094 131 A CA 0.024 52.185 52.037 0.208 0.000 0.828 131 A CB 0.970 20.055 19.000 0.142 0.000 1.091 131 A HN 0.973 nan 8.150 nan 0.000 0.493 132 T N -1.436 113.180 114.554 0.102 0.000 2.865 132 T HA 0.465 4.816 4.350 0.001 0.000 0.294 132 T C -0.530 174.242 174.700 0.120 0.000 1.119 132 T CA -0.851 61.303 62.100 0.089 0.000 1.007 132 T CB 1.192 70.100 68.868 0.066 0.000 1.225 132 T HN 0.505 nan 8.240 nan 0.000 0.515 133 N N 1.211 119.984 118.700 0.122 0.000 2.508 133 N HA 0.411 5.152 4.740 0.001 0.000 0.253 133 N C -1.048 174.566 175.510 0.174 0.000 1.145 133 N CA 0.026 53.175 53.050 0.165 0.000 0.973 133 N CB -0.202 38.366 38.487 0.135 0.000 1.305 133 N HN 0.748 nan 8.380 nan 0.000 0.506 134 S N 1.142 116.979 115.700 0.228 0.000 2.537 134 S HA 0.424 4.895 4.470 0.001 0.000 0.270 134 S C 0.152 174.914 174.600 0.270 0.000 1.142 134 S CA -0.559 57.767 58.200 0.211 0.000 0.870 134 S CB 0.541 63.855 63.200 0.190 0.000 1.112 134 S HN 0.439 nan 8.310 nan 0.000 0.466 135 S N 2.554 118.257 115.700 0.005 0.000 2.578 135 S HA 0.346 4.817 4.470 0.001 0.000 0.231 135 S C -0.183 174.199 174.600 -0.364 0.000 0.994 135 S CA -0.324 57.549 58.200 -0.545 0.000 0.956 135 S CB -0.252 62.171 63.200 -1.294 0.000 0.870 135 S HN 0.556 nan 8.310 nan 0.000 0.494 136 F N 3.471 123.374 119.950 -0.078 0.000 2.411 136 F HA 0.583 5.111 4.527 0.001 0.000 0.355 136 F C 0.348 176.242 175.800 0.156 0.000 1.117 136 F CA -0.895 57.069 58.000 -0.060 0.000 1.139 136 F CB 1.334 40.316 39.000 -0.030 0.000 1.120 136 F HN 0.109 nan 8.300 nan 0.000 0.493 137 S N 5.084 120.445 115.700 -0.565 0.000 2.416 137 S HA 0.148 4.619 4.470 0.001 0.000 0.287 137 S C 1.019 175.306 174.600 -0.521 0.000 1.139 137 S CA -0.370 57.681 58.200 -0.249 0.000 1.058 137 S CB 0.295 63.368 63.200 -0.212 0.000 0.967 137 S HN 0.863 nan 8.310 nan 0.000 0.495 138 E N 3.324 123.477 120.200 -0.079 0.000 2.106 138 E HA -0.105 4.245 4.350 0.001 0.000 0.192 138 E C 1.885 178.497 176.600 0.019 0.000 0.984 138 E CA 1.044 57.476 56.400 0.054 0.000 0.806 138 E CB -0.066 29.718 29.700 0.141 0.000 0.750 138 E HN 0.634 nan 8.360 nan 0.000 0.458 139 V N 1.484 121.420 119.914 0.037 0.000 2.287 139 V HA -0.262 3.859 4.120 0.001 0.000 0.248 139 V C 2.177 178.315 176.094 0.073 0.000 1.053 139 V CA 1.655 64.010 62.300 0.091 0.000 1.027 139 V CB -0.364 31.539 31.823 0.134 0.000 0.646 139 V HN 0.274 nan 8.190 nan 0.000 0.447 140 L N -0.998 120.223 121.223 -0.004 0.000 2.477 140 L HA 0.129 4.469 4.340 0.001 0.000 0.220 140 L C 0.869 177.679 176.870 -0.101 0.000 1.106 140 L CA 0.155 54.978 54.840 -0.029 0.000 0.851 140 L CB -0.204 41.834 42.059 -0.034 0.000 0.994 140 L HN 0.310 nan 8.230 nan 0.000 0.462 141 Q N 0.283 119.956 119.800 -0.211 0.000 2.468 141 Q HA -0.155 4.185 4.340 0.001 0.000 0.289 141 Q C -0.834 175.021 176.000 -0.241 0.000 1.299 141 Q CA 0.457 56.150 55.803 -0.184 0.000 0.838 141 Q CB -2.000 26.778 28.738 0.067 0.000 1.195 141 Q HN 0.286 nan 8.270 nan 0.000 0.456 142 V N 0.273 119.848 119.914 -0.564 0.000 2.789 142 V HA 0.330 4.451 4.120 0.001 0.000 0.311 142 V C -0.063 175.751 176.094 -0.467 0.000 1.073 142 V CA -0.961 61.162 62.300 -0.294 0.000 0.921 142 V CB 2.309 34.084 31.823 -0.081 0.000 1.009 142 V HN 0.138 nan 8.190 nan 0.000 0.426 143 D N 2.836 123.146 120.400 -0.149 0.000 2.336 143 D HA 0.248 4.889 4.640 0.001 0.000 0.249 143 D C 0.931 176.956 176.300 -0.459 0.000 1.213 143 D CA 0.080 53.964 54.000 -0.193 0.000 0.870 143 D CB 1.188 41.955 40.800 -0.055 0.000 1.076 143 D HN 0.455 nan 8.370 nan 0.000 0.483 144 L N 3.566 124.432 121.223 -0.596 0.000 2.275 144 L HA -0.100 4.241 4.340 0.001 0.000 0.215 144 L C 1.915 178.518 176.870 -0.445 0.000 1.119 144 L CA 0.413 54.945 54.840 -0.512 0.000 0.790 144 L CB -0.365 41.192 42.059 -0.837 0.000 0.919 144 L HN 0.392 nan 8.230 nan 0.000 0.443 145 N N 0.036 118.385 118.700 -0.584 0.000 2.364 145 N HA -0.176 4.565 4.740 0.001 0.000 0.183 145 N C 1.813 177.233 175.510 -0.150 0.000 1.022 145 N CA 1.531 54.477 53.050 -0.174 0.000 0.883 145 N CB 0.003 38.424 38.487 -0.110 0.000 0.965 145 N HN 0.373 nan 8.380 nan 0.000 0.438 146 T N -3.099 111.219 114.554 -0.394 0.000 2.977 146 T HA -0.092 4.258 4.350 0.001 0.000 0.271 146 T C 1.245 175.753 174.700 -0.320 0.000 1.105 146 T CA 0.864 62.717 62.100 -0.413 0.000 1.116 146 T CB -0.508 67.997 68.868 -0.605 0.000 0.878 146 T HN 0.105 nan 8.240 nan 0.000 0.509 147 F N 1.788 121.759 119.950 0.034 0.000 2.714 147 F HA 0.387 4.915 4.527 0.001 0.000 0.294 147 F C 1.354 177.259 175.800 0.175 0.000 1.120 147 F CA -1.056 56.997 58.000 0.089 0.000 1.398 147 F CB -0.280 38.738 39.000 0.030 0.000 1.120 147 F HN 0.158 nan 8.300 nan 0.000 0.589 148 V N 0.000 120.049 119.914 0.225 0.000 2.409 148 V HA 0.000 4.120 4.120 0.001 0.000 0.244 148 V CA 0.000 62.337 62.300 0.061 0.000 1.235 148 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556