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 2xl9_1_B DATA FIRST_RESID 34 DATA SEQUENCE EIHTFDDIPX PKLADPLLIY TPANEIFDIA ScSAKDIGFA IAHAQIPPGG DATA SEQUENCE GPXPHIHYFI NEWFWTPEGG IELFHSTKQY PNXDELPVVG GAGRGDLYSI DATA SEQUENCE QSEPKQLIYS PNHYXHGFVN PTDKTLPIVF VWXRNEVAPD FPYHDGGXRE DATA SEQUENCE YFQAVGPRIT DLNNLPELTN AQRAAFASEA PKYGINQSSY FXEYVNTISD DATA SEQUENCE KLPAQIAKLK NDKDLERXVE VIEAFNRGDK SVTcS 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.411 176.600 -0.315 0.000 1.382 34 E CA 0.000 56.273 56.400 -0.211 0.000 0.976 34 E CB 0.000 29.552 29.700 -0.247 0.000 0.812 35 I N 3.524 123.922 120.570 -0.287 0.000 2.411 35 I HA 0.386 4.555 4.170 -0.000 0.000 0.284 35 I C -0.191 175.786 176.117 -0.232 0.000 1.012 35 I CA -0.737 60.417 61.300 -0.244 0.000 1.119 35 I CB 1.553 39.494 38.000 -0.100 0.000 1.261 35 I HN 0.594 nan 8.210 nan 0.000 0.448 36 H N 4.121 123.218 119.070 0.045 0.000 2.525 36 H HA 0.637 5.193 4.556 -0.000 0.000 0.339 36 H C 0.145 175.545 175.328 0.120 0.000 1.109 36 H CA -0.367 55.727 56.048 0.077 0.000 1.352 36 H CB 1.302 31.110 29.762 0.077 0.000 1.461 36 H HN 0.579 nan 8.280 nan 0.000 0.533 37 T N -0.707 114.010 114.554 0.273 0.000 2.883 37 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 37 T C -0.968 173.948 174.700 0.360 0.000 1.117 37 T CA -0.858 61.409 62.100 0.279 0.000 1.006 37 T CB 2.035 71.011 68.868 0.179 0.000 1.191 37 T HN 0.326 nan 8.240 nan 0.000 0.508 38 F N 0.314 120.361 119.950 0.163 0.000 2.591 38 F HA 0.479 5.006 4.527 -0.000 0.000 0.309 38 F C 0.140 175.952 175.800 0.020 0.000 1.098 38 F CA -1.140 56.834 58.000 -0.044 0.000 0.937 38 F CB 2.386 41.185 39.000 -0.335 0.000 1.250 38 F HN 0.660 nan 8.300 nan 0.000 0.447 39 D N 1.036 121.162 120.400 -0.457 0.000 2.123 39 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 39 D C -0.418 175.817 176.300 -0.109 0.000 0.976 39 D CA 1.716 55.592 54.000 -0.208 0.000 0.831 39 D CB 0.222 40.840 40.800 -0.304 0.000 0.974 39 D HN 0.515 nan 8.370 nan 0.000 0.469 40 D N -1.564 118.556 120.400 -0.467 0.000 2.745 40 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 40 D C -1.668 174.276 176.300 -0.593 0.000 1.237 40 D CA -0.475 53.244 54.000 -0.469 0.000 0.781 40 D CB 1.263 41.983 40.800 -0.134 0.000 1.575 40 D HN -0.197 nan 8.370 nan 0.000 0.482 41 I N 4.077 124.210 120.570 -0.727 0.000 2.495 41 I HA 0.341 4.511 4.170 -0.000 0.000 0.277 41 I C -2.083 174.056 176.117 0.037 0.000 1.045 41 I CA -1.710 59.384 61.300 -0.343 0.000 1.135 41 I CB 1.538 39.260 38.000 -0.463 0.000 1.241 41 I HN 0.174 nan 8.210 nan 0.000 0.469 45 K N 2.930 123.495 120.400 0.276 0.000 2.206 45 K HA 0.408 4.728 4.320 -0.000 0.000 0.268 45 K C -0.125 176.637 176.600 0.270 0.000 1.111 45 K CA -0.178 56.215 56.287 0.177 0.000 0.955 45 K CB -0.378 32.173 32.500 0.086 0.000 1.406 45 K HN 0.423 nan 8.250 nan 0.000 0.427 46 L N 3.102 124.446 121.223 0.202 0.000 2.395 46 L HA 0.265 4.605 4.340 -0.000 0.000 0.269 46 L C 1.571 178.521 176.870 0.134 0.000 1.133 46 L CA -0.450 54.513 54.840 0.204 0.000 0.812 46 L CB 1.136 43.258 42.059 0.106 0.000 1.125 46 L HN 0.680 nan 8.230 nan 0.000 0.452 47 A N 1.510 124.411 122.820 0.134 0.000 1.883 47 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 47 A C 0.900 178.525 177.584 0.069 0.000 1.186 47 A CA 1.718 53.806 52.037 0.085 0.000 0.624 47 A CB -0.293 18.756 19.000 0.081 0.000 0.822 47 A HN 0.805 nan 8.150 nan 0.000 0.444 48 D N -0.420 120.024 120.400 0.073 0.000 2.432 48 D HA 0.457 5.096 4.640 -0.000 0.000 0.265 48 D C -2.849 173.484 176.300 0.055 0.000 1.160 48 D CA -2.096 51.939 54.000 0.060 0.000 0.911 48 D CB 0.551 41.387 40.800 0.059 0.000 1.052 48 D HN 0.056 nan 8.370 nan 0.000 0.508 49 P HA 0.100 nan 4.420 nan 0.000 0.268 49 P C -0.670 176.658 177.300 0.047 0.000 1.204 49 P CA -0.583 62.545 63.100 0.046 0.000 0.768 49 P CB 0.555 32.283 31.700 0.046 0.000 0.842 50 L N 4.991 126.240 121.223 0.043 0.000 2.261 50 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 50 L C -1.024 175.897 176.870 0.086 0.000 1.059 50 L CA 0.142 55.013 54.840 0.051 0.000 0.816 50 L CB -0.466 41.607 42.059 0.023 0.000 1.191 50 L HN 0.214 nan 8.230 nan 0.000 0.431 51 L N 7.106 128.382 121.223 0.090 0.000 2.319 51 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 51 L C -0.581 176.362 176.870 0.122 0.000 1.005 51 L CA -0.390 54.520 54.840 0.118 0.000 0.828 51 L CB 1.380 43.497 42.059 0.096 0.000 1.227 51 L HN 0.532 nan 8.230 nan 0.000 0.415 52 I N 2.550 123.216 120.570 0.160 0.000 2.545 52 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 52 I C -1.158 175.044 176.117 0.142 0.000 1.040 52 I CA -0.755 60.614 61.300 0.116 0.000 1.068 52 I CB 2.681 40.716 38.000 0.058 0.000 1.251 52 I HN 0.382 nan 8.210 nan 0.000 0.424 53 Y N 5.607 125.885 120.300 -0.038 0.000 2.504 53 Y HA 0.313 4.863 4.550 -0.000 0.000 0.339 53 Y C 0.595 176.413 175.900 -0.138 0.000 0.974 53 Y CA -1.154 56.906 58.100 -0.067 0.000 1.232 53 Y CB 0.644 39.086 38.460 -0.031 0.000 1.108 53 Y HN 0.631 nan 8.280 nan 0.000 0.509 54 T N 3.809 118.086 114.554 -0.462 0.000 2.898 54 T HA 0.198 4.547 4.350 -0.000 0.000 0.301 54 T C -1.908 172.442 174.700 -0.584 0.000 1.049 54 T CA -1.717 60.107 62.100 -0.461 0.000 1.095 54 T CB 1.354 69.888 68.868 -0.557 0.000 0.976 54 T HN 0.434 nan 8.240 nan 0.000 0.539 55 P HA 0.092 nan 4.420 nan 0.000 0.229 55 P C 0.721 177.549 177.300 -0.787 0.000 1.150 55 P CA 0.573 63.325 63.100 -0.581 0.000 0.765 55 P CB -0.202 31.246 31.700 -0.420 0.000 0.783 56 A N -0.616 121.647 122.820 -0.928 0.000 2.415 56 A HA 0.156 4.476 4.320 -0.000 0.000 0.248 56 A C 0.185 177.528 177.584 -0.402 0.000 1.299 56 A CA -0.346 51.296 52.037 -0.657 0.000 0.899 56 A CB -1.396 17.242 19.000 -0.602 0.000 0.997 56 A HN 0.200 nan 8.150 nan 0.000 0.506 57 N N 0.550 118.942 118.700 -0.513 0.000 2.671 57 N HA -0.175 4.565 4.740 -0.000 0.000 0.261 57 N C -0.995 174.401 175.510 -0.191 0.000 1.053 57 N CA 1.042 53.824 53.050 -0.446 0.000 0.732 57 N CB -1.113 37.281 38.487 -0.155 0.000 0.887 57 N HN 0.768 nan 8.380 nan 0.000 0.546 58 E N 0.387 120.438 120.200 -0.247 0.000 2.272 58 E HA 0.486 4.835 4.350 -0.000 0.000 0.269 58 E C -0.434 176.288 176.600 0.204 0.000 0.877 58 E CA -0.794 55.672 56.400 0.110 0.000 0.755 58 E CB 1.895 31.725 29.700 0.218 0.000 1.192 58 E HN 0.198 nan 8.360 nan 0.000 0.422 59 I N 3.220 124.032 120.570 0.403 0.000 2.301 59 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 59 I C -0.740 175.694 176.117 0.528 0.000 1.046 59 I CA -0.359 61.194 61.300 0.421 0.000 1.282 59 I CB 0.094 38.281 38.000 0.310 0.000 1.409 59 I HN 0.291 nan 8.210 nan 0.000 0.484 60 F N 4.310 124.346 119.950 0.144 0.000 2.420 60 F HA 0.304 4.831 4.527 -0.000 0.000 0.342 60 F C 0.383 176.250 175.800 0.111 0.000 1.113 60 F CA -1.156 56.915 58.000 0.118 0.000 1.059 60 F CB 1.127 40.136 39.000 0.014 0.000 1.128 60 F HN 0.353 nan 8.300 nan 0.000 0.475 61 D N 4.572 125.099 120.400 0.212 0.000 2.441 61 D HA 0.341 4.981 4.640 -0.000 0.000 0.231 61 D C -1.024 175.341 176.300 0.107 0.000 1.073 61 D CA -0.085 54.000 54.000 0.142 0.000 0.850 61 D CB 0.639 41.499 40.800 0.100 0.000 1.062 61 D HN 0.490 nan 8.370 nan 0.000 0.524 62 I N 2.277 122.921 120.570 0.123 0.000 2.646 62 I HA 0.785 4.955 4.170 -0.000 0.000 0.299 62 I C -1.225 174.923 176.117 0.053 0.000 1.036 62 I CA -0.574 60.802 61.300 0.126 0.000 1.074 62 I CB 1.651 39.784 38.000 0.221 0.000 1.258 62 I HN 0.497 nan 8.210 nan 0.000 0.430 63 A N 4.196 127.040 122.820 0.039 0.000 2.587 63 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 63 A C -1.343 176.186 177.584 -0.092 0.000 1.087 63 A CA -0.502 51.495 52.037 -0.068 0.000 0.692 63 A CB 1.844 20.787 19.000 -0.095 0.000 1.291 63 A HN 0.561 nan 8.150 nan 0.000 0.407 64 S N -0.474 115.098 115.700 -0.214 0.000 2.482 64 S HA 0.680 5.150 4.470 -0.000 0.000 0.303 64 S C -0.694 173.700 174.600 -0.343 0.000 1.091 64 S CA -0.377 57.684 58.200 -0.232 0.000 1.057 64 S CB 0.956 64.039 63.200 -0.196 0.000 1.031 64 S HN 0.864 nan 8.310 nan 0.000 0.485 65 c N 2.070 120.308 118.600 -0.603 0.000 2.889 65 c HA 0.972 5.542 4.570 -0.000 0.000 0.307 65 c C -0.077 173.664 174.090 -0.580 0.000 1.251 65 c CA -0.839 55.093 56.329 -0.661 0.000 1.593 65 c CB 1.430 43.431 42.510 -0.849 0.000 2.104 65 c HN 0.984 nan 8.230 nan 0.000 0.476 66 S N 0.367 115.912 115.700 -0.259 0.000 2.565 66 S HA 0.943 5.413 4.470 -0.000 0.000 0.269 66 S C -0.912 173.692 174.600 0.007 0.000 1.153 66 S CA -0.158 57.999 58.200 -0.073 0.000 0.835 66 S CB 1.564 64.774 63.200 0.017 0.000 1.122 66 S HN 1.724 nan 8.310 nan 0.000 0.462 67 A N 0.992 123.848 122.820 0.060 0.000 2.525 67 A HA 0.831 5.151 4.320 -0.000 0.000 0.291 67 A C 0.829 178.442 177.584 0.048 0.000 1.268 67 A CA -0.334 51.739 52.037 0.059 0.000 0.712 67 A CB 0.418 19.469 19.000 0.084 0.000 1.320 67 A HN 0.973 nan 8.150 nan 0.000 0.456 68 K N 0.129 120.551 120.400 0.038 0.000 2.074 68 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 68 K C 1.304 177.927 176.600 0.039 0.000 1.048 68 K CA 2.733 59.036 56.287 0.027 0.000 0.926 68 K CB -0.713 31.801 32.500 0.023 0.000 0.713 68 K HN 0.856 nan 8.250 nan 0.000 0.444 69 D N -1.820 118.613 120.400 0.054 0.000 2.346 69 D HA 0.138 4.778 4.640 -0.000 0.000 0.206 69 D C 0.843 177.195 176.300 0.086 0.000 1.001 69 D CA 0.098 54.133 54.000 0.060 0.000 0.871 69 D CB 0.174 41.004 40.800 0.050 0.000 0.943 69 D HN 0.461 nan 8.370 nan 0.000 0.518 70 I N -0.894 119.745 120.570 0.115 0.000 3.004 70 I HA 0.559 4.729 4.170 -0.000 0.000 0.305 70 I C -1.546 174.706 176.117 0.225 0.000 1.312 70 I CA -0.713 60.691 61.300 0.175 0.000 0.992 70 I CB 2.385 40.491 38.000 0.177 0.000 1.282 70 I HN -0.006 nan 8.210 nan 0.000 0.449 71 G N 4.331 113.310 108.800 0.298 0.000 2.733 71 G HA2 0.745 4.705 3.960 -0.000 0.000 0.297 71 G HA3 0.745 4.705 3.960 -0.000 0.000 0.297 71 G C -1.764 173.381 174.900 0.408 0.000 1.422 71 G CA -0.468 44.785 45.100 0.256 0.000 0.942 71 G HN 0.771 nan 8.290 nan 0.000 0.510 72 F N -0.783 119.248 119.950 0.135 0.000 2.770 72 F HA 0.852 5.379 4.527 -0.000 0.000 0.313 72 F C -0.511 175.390 175.800 0.168 0.000 1.154 72 F CA -1.528 56.567 58.000 0.159 0.000 0.923 72 F CB 0.938 40.001 39.000 0.105 0.000 1.301 72 F HN 0.934 nan 8.300 nan 0.000 0.449 73 A N 1.956 125.043 122.820 0.445 0.000 2.337 73 A HA 0.894 5.214 4.320 -0.000 0.000 0.331 73 A C -1.421 176.529 177.584 0.609 0.000 1.137 73 A CA -0.945 51.346 52.037 0.424 0.000 0.807 73 A CB 1.490 20.750 19.000 0.434 0.000 1.250 73 A HN 1.204 nan 8.150 nan 0.000 0.468 74 I N 0.506 121.334 120.570 0.431 0.000 2.607 74 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 74 I C -0.631 175.622 176.117 0.226 0.000 1.129 74 I CA -0.642 60.819 61.300 0.268 0.000 1.042 74 I CB 1.883 40.031 38.000 0.246 0.000 1.242 74 I HN 0.806 nan 8.210 nan 0.000 0.421 75 A N 6.417 129.284 122.820 0.078 0.000 2.343 75 A HA 0.555 4.875 4.320 -0.000 0.000 0.308 75 A C -1.357 176.221 177.584 -0.010 0.000 1.092 75 A CA -0.459 51.572 52.037 -0.011 0.000 0.751 75 A CB 0.759 19.547 19.000 -0.353 0.000 1.203 75 A HN 0.848 nan 8.150 nan 0.000 0.452 76 H N 1.427 120.431 119.070 -0.110 0.000 2.604 76 H HA 0.545 5.100 4.556 -0.000 0.000 0.306 76 H C 0.179 175.458 175.328 -0.082 0.000 1.075 76 H CA 0.087 56.080 56.048 -0.092 0.000 1.357 76 H CB 1.613 31.367 29.762 -0.013 0.000 1.426 76 H HN 0.835 nan 8.280 nan 0.000 0.470 77 A N 3.715 126.518 122.820 -0.029 0.000 2.413 77 A HA 0.387 4.707 4.320 -0.000 0.000 0.307 77 A C -0.748 176.906 177.584 0.116 0.000 1.087 77 A CA -0.899 51.201 52.037 0.104 0.000 0.750 77 A CB 1.928 21.066 19.000 0.230 0.000 1.296 77 A HN 0.612 nan 8.150 nan 0.000 0.423 78 Q N 1.270 121.194 119.800 0.207 0.000 2.333 78 Q HA 0.451 4.791 4.340 -0.000 0.000 0.267 78 Q C -1.186 174.955 176.000 0.236 0.000 1.012 78 Q CA -0.435 55.466 55.803 0.164 0.000 0.824 78 Q CB 2.034 30.856 28.738 0.140 0.000 1.290 78 Q HN 0.603 nan 8.270 nan 0.000 0.449 79 I N 4.850 125.543 120.570 0.205 0.000 2.390 79 I HA 0.295 4.465 4.170 -0.000 0.000 0.283 79 I C -2.184 174.043 176.117 0.183 0.000 1.016 79 I CA -2.396 59.060 61.300 0.261 0.000 1.151 79 I CB 1.041 39.250 38.000 0.348 0.000 1.293 79 I HN 0.168 nan 8.210 nan 0.000 0.458 80 P HA 0.208 nan 4.420 nan 0.000 0.271 80 P C -2.651 174.714 177.300 0.107 0.000 1.244 80 P CA -1.549 61.628 63.100 0.127 0.000 0.793 80 P CB -0.561 31.221 31.700 0.137 0.000 0.984 81 P HA -0.031 nan 4.420 nan 0.000 0.260 81 P C 1.092 178.428 177.300 0.060 0.000 1.172 81 P CA 1.837 64.974 63.100 0.062 0.000 0.760 81 P CB -0.507 31.219 31.700 0.044 0.000 0.773 82 G N 2.254 111.089 108.800 0.058 0.000 2.189 82 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.267 82 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.267 82 G C 0.667 175.592 174.900 0.042 0.000 0.975 82 G CA -0.047 45.078 45.100 0.042 0.000 0.644 82 G HN 0.883 nan 8.290 nan 0.000 0.537 83 G N -0.640 108.206 108.800 0.075 0.000 2.539 83 G HA2 0.776 4.736 3.960 -0.000 0.000 0.258 83 G HA3 0.776 4.736 3.960 -0.000 0.000 0.258 83 G C 0.553 175.475 174.900 0.036 0.000 1.202 83 G CA 0.741 45.880 45.100 0.065 0.000 0.851 83 G HN 1.912 nan 8.290 nan 0.000 0.556 84 G N 0.897 109.640 108.800 -0.095 0.000 2.335 84 G HA2 0.320 4.280 3.960 -0.000 0.000 0.592 84 G HA3 0.320 4.280 3.960 -0.000 0.000 0.592 84 G C -3.028 171.673 174.900 -0.330 0.000 1.442 84 G CA -0.332 44.470 45.100 -0.497 0.000 0.976 84 G HN 0.704 nan 8.290 nan 0.000 0.652 88 H N 0.075 119.140 119.070 -0.009 0.000 2.981 88 H HA 0.734 5.290 4.556 -0.000 0.000 0.327 88 H C -1.533 173.635 175.328 -0.266 0.000 1.342 88 H CA -0.901 55.108 56.048 -0.064 0.000 1.123 88 H CB 1.142 30.827 29.762 -0.128 0.000 1.851 88 H HN 0.239 nan 8.280 nan 0.000 0.531 89 I N 1.802 122.248 120.570 -0.207 0.000 2.533 89 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 89 I C -0.429 175.419 176.117 -0.449 0.000 1.056 89 I CA -0.711 60.358 61.300 -0.384 0.000 1.057 89 I CB 2.175 39.975 38.000 -0.332 0.000 1.240 89 I HN 0.427 nan 8.210 nan 0.000 0.423 90 H N 5.120 124.001 119.070 -0.314 0.000 2.467 90 H HA 0.282 4.838 4.556 -0.000 0.000 0.331 90 H C -0.732 174.301 175.328 -0.492 0.000 1.120 90 H CA -0.017 55.884 56.048 -0.245 0.000 1.270 90 H CB 1.977 31.715 29.762 -0.039 0.000 1.466 90 H HN 0.591 nan 8.280 nan 0.000 0.504 91 Y N 0.044 120.377 120.300 0.056 0.000 2.423 91 Y HA 0.051 4.601 4.550 -0.000 0.000 0.257 91 Y C 1.128 177.227 175.900 0.332 0.000 1.087 91 Y CA -0.047 58.127 58.100 0.122 0.000 1.258 91 Y CB 0.650 39.087 38.460 -0.038 0.000 1.237 91 Y HN 0.413 nan 8.280 nan 0.000 0.517 92 F N -0.010 120.104 119.950 0.273 0.000 2.717 92 F HA 0.337 4.864 4.527 -0.000 0.000 0.297 92 F C 0.393 176.305 175.800 0.186 0.000 1.113 92 F CA -0.838 57.301 58.000 0.231 0.000 1.319 92 F CB -0.077 39.076 39.000 0.256 0.000 1.097 92 F HN -0.147 nan 8.300 nan 0.000 0.595 93 I N -2.879 117.882 120.570 0.318 0.000 3.042 93 I HA 0.529 4.698 4.170 -0.000 0.000 0.310 93 I C -0.771 175.428 176.117 0.137 0.000 1.117 93 I CA -1.056 60.385 61.300 0.235 0.000 1.003 93 I CB 1.669 39.811 38.000 0.236 0.000 1.228 93 I HN -0.286 nan 8.210 nan 0.000 0.443 94 N N 2.091 120.892 118.700 0.168 0.000 2.361 94 N HA 0.411 5.151 4.740 -0.000 0.000 0.302 94 N C -1.361 174.197 175.510 0.080 0.000 1.074 94 N CA -0.481 52.592 53.050 0.038 0.000 0.850 94 N CB 2.216 40.741 38.487 0.064 0.000 1.228 94 N HN 0.778 nan 8.380 nan 0.000 0.491 95 E N 1.209 121.321 120.200 -0.146 0.000 2.199 95 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 95 E C -1.053 175.399 176.600 -0.247 0.000 0.899 95 E CA -0.668 55.665 56.400 -0.111 0.000 0.772 95 E CB 1.744 31.367 29.700 -0.129 0.000 1.155 95 E HN 0.410 nan 8.360 nan 0.000 0.408 96 W N 4.309 125.431 121.300 -0.297 0.000 2.666 96 W HA 0.419 5.078 4.660 -0.000 0.000 0.334 96 W C -0.988 175.255 176.519 -0.459 0.000 1.051 96 W CA -0.706 56.511 57.345 -0.213 0.000 1.224 96 W CB 1.342 30.680 29.460 -0.203 0.000 1.405 96 W HN 0.491 nan 8.180 nan 0.000 0.513 97 F N 1.691 121.698 119.950 0.095 0.000 2.467 97 F HA 0.293 4.820 4.527 -0.000 0.000 0.336 97 F C -0.613 175.190 175.800 0.004 0.000 1.123 97 F CA -0.725 57.230 58.000 -0.074 0.000 0.964 97 F CB 1.388 40.316 39.000 -0.119 0.000 1.136 97 F HN 0.168 nan 8.300 nan 0.000 0.447 98 W N 3.943 125.143 121.300 -0.167 0.000 2.619 98 W HA 0.525 5.185 4.660 -0.000 0.000 0.327 98 W C -0.793 175.596 176.519 -0.217 0.000 1.027 98 W CA -1.450 55.805 57.345 -0.151 0.000 1.233 98 W CB 1.845 31.207 29.460 -0.163 0.000 1.370 98 W HN 0.477 nan 8.180 nan 0.000 0.453 99 T N 4.624 118.854 114.554 -0.539 0.000 3.145 99 T HA 0.294 4.644 4.350 -0.000 0.000 0.362 99 T C -2.070 172.187 174.700 -0.738 0.000 1.340 99 T CA -1.915 59.843 62.100 -0.569 0.000 1.069 99 T CB 1.240 69.910 68.868 -0.329 0.000 1.129 99 T HN 0.190 nan 8.240 nan 0.000 0.585 100 P HA -0.062 nan 4.420 nan 0.000 0.218 100 P C 0.760 177.799 177.300 -0.435 0.000 1.148 100 P CA 1.069 63.630 63.100 -0.898 0.000 0.822 100 P CB 0.165 31.342 31.700 -0.873 0.000 0.784 101 E N -1.309 118.687 120.200 -0.340 0.000 2.558 101 E HA 0.304 4.654 4.350 -0.000 0.000 0.205 101 E C 1.104 177.601 176.600 -0.172 0.000 1.006 101 E CA -0.029 56.247 56.400 -0.206 0.000 0.961 101 E CB 0.078 29.683 29.700 -0.158 0.000 1.044 101 E HN 0.056 nan 8.360 nan 0.000 0.465 102 G N 1.006 109.685 108.800 -0.202 0.000 2.574 102 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.282 102 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.282 102 G C 0.987 175.809 174.900 -0.131 0.000 1.257 102 G CA 0.056 45.063 45.100 -0.154 0.000 0.956 102 G HN 0.750 nan 8.290 nan 0.000 0.560 103 G N -1.648 107.096 108.800 -0.094 0.000 2.609 103 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 103 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 103 G C 0.780 175.644 174.900 -0.059 0.000 1.177 103 G CA 1.011 46.071 45.100 -0.067 0.000 0.707 103 G HN 1.654 nan 8.290 nan 0.000 0.513 104 I N 2.370 122.889 120.570 -0.084 0.000 2.775 104 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 104 I C 0.758 176.814 176.117 -0.101 0.000 1.203 104 I CA 0.292 61.553 61.300 -0.066 0.000 1.433 104 I CB 0.895 38.802 38.000 -0.155 0.000 1.354 104 I HN 0.530 nan 8.210 nan 0.000 0.579 105 E N 6.528 126.672 120.200 -0.093 0.000 2.133 105 E HA 0.505 4.855 4.350 -0.000 0.000 0.274 105 E C -1.489 174.835 176.600 -0.460 0.000 0.930 105 E CA -0.681 55.573 56.400 -0.243 0.000 0.770 105 E CB 1.118 30.688 29.700 -0.216 0.000 1.104 105 E HN 0.368 nan 8.360 nan 0.000 0.403 106 L N 4.024 124.949 121.223 -0.496 0.000 2.334 106 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 106 L C -0.857 175.634 176.870 -0.633 0.000 1.018 106 L CA -0.546 53.995 54.840 -0.499 0.000 0.811 106 L CB 0.982 42.818 42.059 -0.373 0.000 1.271 106 L HN 0.500 nan 8.230 nan 0.000 0.443 107 F N 0.257 120.284 119.950 0.129 0.000 2.551 107 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 107 F C -0.078 175.843 175.800 0.201 0.000 1.089 107 F CA -0.607 57.493 58.000 0.166 0.000 0.915 107 F CB 1.467 40.566 39.000 0.165 0.000 1.186 107 F HN 0.342 nan 8.300 nan 0.000 0.456 108 H N 0.355 119.617 119.070 0.319 0.000 3.029 108 H HA 0.391 4.946 4.556 -0.000 0.000 0.358 108 H C -1.125 174.413 175.328 0.349 0.000 1.129 108 H CA -0.579 55.630 56.048 0.267 0.000 1.230 108 H CB 2.487 32.335 29.762 0.143 0.000 1.827 108 H HN 0.720 nan 8.280 nan 0.000 0.530 109 S N 1.398 117.342 115.700 0.407 0.000 2.669 109 S HA 0.174 4.644 4.470 -0.000 0.000 0.270 109 S C 1.255 176.220 174.600 0.607 0.000 1.225 109 S CA 0.157 58.662 58.200 0.508 0.000 0.991 109 S CB 1.533 64.976 63.200 0.405 0.000 0.987 109 S HN 0.717 nan 8.310 nan 0.000 0.552 110 T N -2.282 112.547 114.554 0.459 0.000 3.044 110 T HA 0.185 4.535 4.350 -0.000 0.000 0.255 110 T C 0.561 175.425 174.700 0.272 0.000 1.073 110 T CA 0.103 62.406 62.100 0.339 0.000 1.125 110 T CB -0.332 68.615 68.868 0.133 0.000 0.908 110 T HN 0.661 nan 8.240 nan 0.000 0.480 111 K N 1.833 122.324 120.400 0.153 0.000 2.298 111 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 111 K C -0.441 175.959 176.600 -0.333 0.000 1.032 111 K CA -0.369 55.835 56.287 -0.138 0.000 0.958 111 K CB 0.596 32.946 32.500 -0.251 0.000 0.978 111 K HN 0.366 nan 8.250 nan 0.000 0.472 112 Q N 2.506 121.990 119.800 -0.527 0.000 2.214 112 Q HA 0.222 4.562 4.340 -0.000 0.000 0.251 112 Q C -1.270 174.400 176.000 -0.550 0.000 0.936 112 Q CA -0.612 54.868 55.803 -0.537 0.000 0.894 112 Q CB 1.387 29.809 28.738 -0.528 0.000 1.252 112 Q HN 0.536 nan 8.270 nan 0.000 0.448 113 Y N 1.120 121.304 120.300 -0.193 0.000 2.787 113 Y HA 0.218 4.768 4.550 -0.000 0.000 0.352 113 Y C -1.662 174.139 175.900 -0.164 0.000 1.027 113 Y CA -1.910 56.104 58.100 -0.145 0.000 1.219 113 Y CB 0.922 39.314 38.460 -0.113 0.000 1.110 113 Y HN 0.589 nan 8.280 nan 0.000 0.614 114 P HA -0.075 nan 4.420 nan 0.000 0.226 114 P C -0.445 176.764 177.300 -0.152 0.000 1.153 114 P CA 0.966 63.734 63.100 -0.553 0.000 0.777 114 P CB 0.563 32.047 31.700 -0.360 0.000 0.794 118 E N 1.394 121.520 120.200 -0.124 0.000 2.149 118 E HA 0.429 4.779 4.350 -0.000 0.000 0.255 118 E C -0.367 176.168 176.600 -0.108 0.000 0.888 118 E CA -0.559 55.789 56.400 -0.087 0.000 0.742 118 E CB 2.051 31.719 29.700 -0.053 0.000 1.164 118 E HN 0.182 nan 8.360 nan 0.000 0.422 119 L N 4.901 126.044 121.223 -0.133 0.000 2.331 119 L HA 0.240 4.580 4.340 -0.000 0.000 0.278 119 L C -1.730 174.987 176.870 -0.255 0.000 1.106 119 L CA -1.836 52.870 54.840 -0.224 0.000 0.824 119 L CB 0.424 42.388 42.059 -0.158 0.000 1.142 119 L HN 0.308 nan 8.230 nan 0.000 0.443 120 P HA 0.086 nan 4.420 nan 0.000 0.230 120 P C -0.703 176.430 177.300 -0.279 0.000 1.791 120 P CA 0.048 62.910 63.100 -0.397 0.000 1.020 120 P CB -0.099 31.145 31.700 -0.760 0.000 1.977 121 V N -1.265 118.572 119.914 -0.129 0.000 3.074 121 V HA 0.499 4.619 4.120 -0.000 0.000 0.314 121 V C 0.259 176.350 176.094 -0.004 0.000 1.117 121 V CA -1.351 60.933 62.300 -0.026 0.000 1.014 121 V CB 1.726 33.559 31.823 0.017 0.000 1.057 121 V HN -0.137 nan 8.190 nan 0.000 0.438 122 V N 2.437 122.364 119.914 0.022 0.000 2.694 122 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 122 V C 1.786 177.891 176.094 0.018 0.000 1.054 122 V CA 1.772 64.086 62.300 0.024 0.000 1.161 122 V CB -0.015 31.831 31.823 0.038 0.000 0.916 122 V HN 1.948 nan 8.190 nan 0.000 0.490 123 G N 3.113 111.920 108.800 0.011 0.000 2.184 123 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.264 123 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.264 123 G C 0.549 175.447 174.900 -0.003 0.000 0.975 123 G CA 0.548 45.651 45.100 0.006 0.000 0.642 123 G HN 1.361 nan 8.290 nan 0.000 0.536 124 G N -1.099 107.696 108.800 -0.008 0.000 3.414 124 G HA2 0.691 4.651 3.960 -0.000 0.000 0.189 124 G HA3 0.691 4.651 3.960 -0.000 0.000 0.189 124 G C 1.249 176.137 174.900 -0.020 0.000 1.329 124 G CA 1.049 46.137 45.100 -0.021 0.000 0.851 124 G HN 1.232 nan 8.290 nan 0.000 0.671 125 A N -1.221 121.583 122.820 -0.026 0.000 2.208 125 A HA 0.545 4.865 4.320 -0.000 0.000 0.209 125 A C 1.241 178.833 177.584 0.013 0.000 1.161 125 A CA 1.388 53.420 52.037 -0.007 0.000 0.782 125 A CB -0.801 18.202 19.000 0.005 0.000 0.816 125 A HN 2.401 nan 8.150 nan 0.000 0.477 126 G N -0.590 108.210 108.800 -0.000 0.000 2.788 126 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 126 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 126 G C -0.491 174.420 174.900 0.018 0.000 1.147 126 G CA -0.640 44.467 45.100 0.013 0.000 0.755 126 G HN 0.588 nan 8.290 nan 0.000 0.634 127 R N 0.121 120.626 120.500 0.007 0.000 2.738 127 R HA 0.497 4.837 4.340 -0.000 0.000 0.268 127 R C 1.083 177.409 176.300 0.042 0.000 1.062 127 R CA 0.601 56.700 56.100 -0.002 0.000 1.158 127 R CB 0.561 30.860 30.300 -0.001 0.000 1.046 127 R HN 0.953 nan 8.270 nan 0.000 0.493 128 G N 0.233 109.058 108.800 0.042 0.000 2.473 128 G HA2 0.222 4.181 3.960 -0.000 0.000 0.321 128 G HA3 0.222 4.181 3.960 -0.000 0.000 0.321 128 G C -1.093 173.836 174.900 0.048 0.000 1.200 128 G CA -0.644 44.528 45.100 0.119 0.000 0.963 128 G HN 0.449 nan 8.290 nan 0.000 0.483 129 D N 0.659 121.098 120.400 0.066 0.000 2.312 129 D HA 0.306 4.946 4.640 -0.000 0.000 0.252 129 D C 0.161 176.421 176.300 -0.068 0.000 1.150 129 D CA 0.383 54.356 54.000 -0.045 0.000 0.870 129 D CB 2.000 42.792 40.800 -0.013 0.000 1.153 129 D HN 0.064 nan 8.370 nan 0.000 0.457 130 L N 2.072 123.166 121.223 -0.215 0.000 2.322 130 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 130 L C -0.810 175.851 176.870 -0.349 0.000 1.012 130 L CA -1.013 53.777 54.840 -0.084 0.000 0.815 130 L CB 1.123 43.194 42.059 0.021 0.000 1.295 130 L HN 0.298 nan 8.230 nan 0.000 0.438 131 Y N -0.464 119.978 120.300 0.235 0.000 2.406 131 Y HA 0.347 4.897 4.550 -0.000 0.000 0.340 131 Y C 0.207 176.253 175.900 0.242 0.000 0.975 131 Y CA -0.875 57.348 58.100 0.205 0.000 1.056 131 Y CB 2.245 40.791 38.460 0.144 0.000 1.210 131 Y HN 0.520 nan 8.280 nan 0.000 0.448 132 S N 2.900 118.800 115.700 0.334 0.000 2.585 132 S HA 0.790 5.259 4.470 -0.000 0.000 0.277 132 S C -0.740 173.909 174.600 0.081 0.000 1.241 132 S CA -0.605 57.724 58.200 0.215 0.000 1.041 132 S CB 0.965 64.306 63.200 0.235 0.000 0.987 132 S HN 0.555 nan 8.310 nan 0.000 0.512 133 I N 2.078 122.617 120.570 -0.051 0.000 2.410 133 I HA 0.230 4.399 4.170 -0.000 0.000 0.286 133 I C -0.602 175.450 176.117 -0.109 0.000 1.009 133 I CA -0.697 60.562 61.300 -0.068 0.000 1.111 133 I CB 1.919 39.865 38.000 -0.090 0.000 1.262 133 I HN 0.511 nan 8.210 nan 0.000 0.443 134 Q N 5.127 124.886 119.800 -0.068 0.000 2.402 134 Q HA 0.192 4.532 4.340 -0.000 0.000 0.238 134 Q C 0.198 176.151 176.000 -0.079 0.000 1.126 134 Q CA -0.246 55.514 55.803 -0.070 0.000 0.904 134 Q CB 0.876 29.591 28.738 -0.039 0.000 1.357 134 Q HN 0.737 nan 8.270 nan 0.000 0.491 135 S N 1.959 117.597 115.700 -0.103 0.000 2.572 135 S HA 0.211 4.681 4.470 -0.000 0.000 0.279 135 S C 0.131 174.676 174.600 -0.092 0.000 1.341 135 S CA -0.494 57.642 58.200 -0.107 0.000 1.043 135 S CB 1.500 64.613 63.200 -0.145 0.000 0.887 135 S HN 0.439 nan 8.310 nan 0.000 0.516 136 E N 1.831 121.983 120.200 -0.080 0.000 2.227 136 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 136 E C -2.612 173.932 176.600 -0.093 0.000 0.990 136 E CA -2.671 53.688 56.400 -0.070 0.000 0.856 136 E CB 0.654 30.327 29.700 -0.045 0.000 1.159 136 E HN 0.433 nan 8.360 nan 0.000 0.401 137 P HA -0.080 nan 4.420 nan 0.000 0.261 137 P C -0.695 176.555 177.300 -0.083 0.000 1.183 137 P CA 0.697 63.726 63.100 -0.118 0.000 0.761 137 P CB 0.217 31.867 31.700 -0.083 0.000 0.785 138 K N -0.304 119.995 120.400 -0.168 0.000 3.349 138 K HA -0.279 4.041 4.320 -0.000 0.000 0.310 138 K C 0.475 177.200 176.600 0.208 0.000 1.267 138 K CA 0.724 57.013 56.287 0.003 0.000 0.920 138 K CB -1.332 31.307 32.500 0.232 0.000 1.240 138 K HN 0.597 nan 8.250 nan 0.000 0.453 139 Q N 1.066 120.901 119.800 0.059 0.000 2.330 139 Q HA 0.226 4.566 4.340 -0.000 0.000 0.279 139 Q C -0.824 175.331 176.000 0.258 0.000 1.024 139 Q CA 0.104 55.983 55.803 0.125 0.000 0.900 139 Q CB 0.498 29.249 28.738 0.021 0.000 1.221 139 Q HN 0.249 nan 8.270 nan 0.000 0.396 140 L N 5.460 126.868 121.223 0.308 0.000 2.325 140 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 140 L C -1.583 175.445 176.870 0.263 0.000 1.004 140 L CA -0.318 54.721 54.840 0.332 0.000 0.823 140 L CB 1.591 43.824 42.059 0.290 0.000 1.236 140 L HN 0.629 nan 8.230 nan 0.000 0.415 141 I N 5.853 126.579 120.570 0.259 0.000 2.382 141 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 141 I C -1.153 175.112 176.117 0.248 0.000 1.002 141 I CA -0.401 61.031 61.300 0.221 0.000 1.135 141 I CB 1.330 39.416 38.000 0.144 0.000 1.288 141 I HN 0.447 nan 8.210 nan 0.000 0.448 142 Y N 5.742 125.994 120.300 -0.080 0.000 2.326 142 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 142 Y C 0.042 175.817 175.900 -0.209 0.000 1.023 142 Y CA -0.750 57.131 58.100 -0.365 0.000 1.143 142 Y CB 1.564 39.712 38.460 -0.520 0.000 1.183 142 Y HN 0.505 nan 8.280 nan 0.000 0.485 143 S N 9.092 124.430 115.700 -0.604 0.000 2.542 143 S HA 0.493 4.962 4.470 -0.000 0.000 0.245 143 S C -2.815 171.475 174.600 -0.518 0.000 1.325 143 S CA -1.660 56.380 58.200 -0.267 0.000 1.176 143 S CB 0.253 63.730 63.200 0.463 0.000 1.045 143 S HN 0.485 nan 8.310 nan 0.000 0.481 144 P HA 0.070 nan 4.420 nan 0.000 0.270 144 P C -0.297 176.963 177.300 -0.068 0.000 1.227 144 P CA -0.304 62.559 63.100 -0.396 0.000 0.788 144 P CB 0.250 31.867 31.700 -0.137 0.000 0.926 145 N N 1.202 119.812 118.700 -0.149 0.000 2.353 145 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 145 N C -0.065 175.225 175.510 -0.367 0.000 1.240 145 N CA -0.128 52.760 53.050 -0.270 0.000 0.862 145 N CB -0.276 37.968 38.487 -0.405 0.000 1.086 145 N HN 0.669 nan 8.380 nan 0.000 0.453 146 H N -2.363 116.564 119.070 -0.239 0.000 4.219 146 H HA -0.196 4.360 4.556 -0.000 0.000 0.125 146 H C -0.594 174.623 175.328 -0.185 0.000 0.676 146 H CA 0.853 56.717 56.048 -0.307 0.000 1.235 146 H CB -1.323 28.304 29.762 -0.225 0.000 0.642 146 H HN 0.571 nan 8.280 nan 0.000 0.599 150 G N -0.011 109.015 108.800 0.377 0.000 2.430 150 G HA2 0.485 4.445 3.960 -0.000 0.000 0.300 150 G HA3 0.485 4.445 3.960 -0.000 0.000 0.300 150 G C -2.017 173.177 174.900 0.490 0.000 1.330 150 G CA -0.442 44.923 45.100 0.441 0.000 0.813 150 G HN 0.915 nan 8.290 nan 0.000 0.487 151 F N -2.135 118.045 119.950 0.384 0.000 2.773 151 F HA 0.872 5.399 4.527 -0.000 0.000 0.314 151 F C -1.593 174.387 175.800 0.301 0.000 1.160 151 F CA -1.370 56.717 58.000 0.145 0.000 0.920 151 F CB 1.599 40.598 39.000 -0.001 0.000 1.323 151 F HN 0.880 nan 8.300 nan 0.000 0.457 152 V N 1.351 121.454 119.914 0.314 0.000 3.087 152 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 152 V C -1.701 174.561 176.094 0.280 0.000 1.187 152 V CA -0.696 61.749 62.300 0.241 0.000 0.999 152 V CB 2.122 34.088 31.823 0.238 0.000 1.049 152 V HN 1.027 nan 8.190 nan 0.000 0.431 153 N N 6.151 124.991 118.700 0.235 0.000 2.469 153 N HA 0.457 5.197 4.740 -0.000 0.000 0.239 153 N C -1.926 173.640 175.510 0.093 0.000 1.053 153 N CA -2.104 51.039 53.050 0.156 0.000 0.937 153 N CB 1.613 40.196 38.487 0.160 0.000 1.163 153 N HN 0.486 nan 8.380 nan 0.000 0.509 154 P HA 0.074 nan 4.420 nan 0.000 0.257 154 P C 0.131 177.449 177.300 0.029 0.000 1.281 154 P CA 0.110 63.237 63.100 0.045 0.000 0.826 154 P CB -0.044 31.681 31.700 0.043 0.000 1.237 155 T N -1.950 112.622 114.554 0.029 0.000 2.884 155 T HA 0.247 4.597 4.350 -0.000 0.000 0.277 155 T C 0.768 175.480 174.700 0.022 0.000 0.976 155 T CA -0.442 61.669 62.100 0.019 0.000 0.956 155 T CB 0.719 69.593 68.868 0.011 0.000 1.113 155 T HN -0.125 nan 8.240 nan 0.000 0.554 156 D N -1.105 119.304 120.400 0.015 0.000 2.342 156 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 156 D C 0.104 176.415 176.300 0.018 0.000 1.101 156 D CA -0.167 53.843 54.000 0.016 0.000 0.837 156 D CB -0.001 40.806 40.800 0.011 0.000 0.938 156 D HN 0.495 nan 8.370 nan 0.000 0.508 157 K N -0.304 120.107 120.400 0.020 0.000 2.469 157 K HA 0.351 4.670 4.320 -0.000 0.000 0.254 157 K C -0.668 175.949 176.600 0.028 0.000 0.939 157 K CA -0.714 55.585 56.287 0.019 0.000 0.812 157 K CB 2.122 34.627 32.500 0.008 0.000 1.301 157 K HN -0.182 nan 8.250 nan 0.000 0.433 158 T N 2.590 117.164 114.554 0.034 0.000 2.928 158 T HA 0.181 4.531 4.350 -0.000 0.000 0.305 158 T C 0.020 174.737 174.700 0.028 0.000 1.035 158 T CA 0.190 62.319 62.100 0.048 0.000 1.145 158 T CB 0.076 68.977 68.868 0.055 0.000 0.963 158 T HN 0.242 nan 8.240 nan 0.000 0.545 159 L N 5.523 126.767 121.223 0.034 0.000 2.370 159 L HA 0.534 4.873 4.340 -0.000 0.000 0.266 159 L C -2.240 174.613 176.870 -0.029 0.000 1.002 159 L CA -2.494 52.339 54.840 -0.012 0.000 0.818 159 L CB 2.619 44.662 42.059 -0.026 0.000 1.325 159 L HN 0.410 nan 8.230 nan 0.000 0.418 160 P HA 0.494 nan 4.420 nan 0.000 0.284 160 P C -1.219 175.920 177.300 -0.267 0.000 1.258 160 P CA -0.420 62.593 63.100 -0.146 0.000 0.824 160 P CB 2.258 33.857 31.700 -0.170 0.000 1.038 161 I N 0.533 120.901 120.570 -0.336 0.000 2.841 161 I HA 0.348 4.518 4.170 -0.000 0.000 0.298 161 I C -1.622 174.091 176.117 -0.672 0.000 1.304 161 I CA -1.128 59.838 61.300 -0.556 0.000 1.019 161 I CB 2.341 39.933 38.000 -0.680 0.000 1.282 161 I HN -0.035 nan 8.210 nan 0.000 0.432 162 V N 6.450 125.955 119.914 -0.681 0.000 2.555 162 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 162 V C -0.840 174.764 176.094 -0.816 0.000 1.038 162 V CA -0.388 61.536 62.300 -0.627 0.000 0.887 162 V CB 1.611 33.256 31.823 -0.296 0.000 0.991 162 V HN 0.428 nan 8.190 nan 0.000 0.434 163 F N 3.041 122.688 119.950 -0.505 0.000 2.469 163 F HA 0.732 5.259 4.527 -0.000 0.000 0.332 163 F C -0.045 175.249 175.800 -0.842 0.000 1.103 163 F CA -0.988 56.490 58.000 -0.870 0.000 0.979 163 F CB 1.945 40.059 39.000 -1.477 0.000 1.137 163 F HN 0.146 nan 8.300 nan 0.000 0.463 164 V N 2.628 122.224 119.914 -0.530 0.000 2.487 164 V HA 0.382 4.501 4.120 -0.000 0.000 0.298 164 V C -0.764 175.242 176.094 -0.147 0.000 1.028 164 V CA -0.978 61.142 62.300 -0.300 0.000 0.860 164 V CB 1.380 33.014 31.823 -0.316 0.000 0.991 164 V HN 0.717 nan 8.190 nan 0.000 0.427 168 N N 1.851 120.694 118.700 0.239 0.000 2.418 168 N HA 0.051 4.791 4.740 -0.000 0.000 0.283 168 N C 0.489 176.096 175.510 0.161 0.000 1.267 168 N CA -0.335 52.833 53.050 0.196 0.000 0.975 168 N CB 0.551 39.147 38.487 0.182 0.000 1.167 168 N HN 0.567 nan 8.380 nan 0.000 0.581 169 E N -1.188 119.093 120.200 0.136 0.000 2.268 169 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 169 E C 1.211 177.867 176.600 0.093 0.000 0.995 169 E CA 0.827 57.291 56.400 0.107 0.000 0.836 169 E CB -0.234 29.523 29.700 0.095 0.000 0.763 169 E HN 0.521 nan 8.360 nan 0.000 0.491 170 V N -2.780 117.204 119.914 0.118 0.000 3.621 170 V HA 0.462 4.581 4.120 -0.000 0.000 0.285 170 V C 0.862 176.958 176.094 0.004 0.000 1.346 170 V CA 0.095 62.451 62.300 0.093 0.000 1.104 170 V CB -0.346 31.572 31.823 0.157 0.000 0.913 170 V HN 0.119 nan 8.190 nan 0.000 0.432 171 A N 3.207 126.029 122.820 0.002 0.000 2.520 171 A HA 0.522 4.842 4.320 -0.000 0.000 0.245 171 A C -1.338 176.077 177.584 -0.283 0.000 1.072 171 A CA -0.574 51.336 52.037 -0.212 0.000 0.761 171 A CB -0.603 18.438 19.000 0.068 0.000 1.004 171 A HN 0.554 nan 8.150 nan 0.000 0.499 172 P HA 0.064 nan 4.420 nan 0.000 0.273 172 P C -0.414 176.669 177.300 -0.362 0.000 1.250 172 P CA -0.484 62.339 63.100 -0.461 0.000 0.793 172 P CB 0.456 31.764 31.700 -0.654 0.000 1.011 173 D N 0.178 120.389 120.400 -0.316 0.000 2.425 173 D HA 0.161 4.801 4.640 -0.000 0.000 0.247 173 D C -0.828 175.212 176.300 -0.432 0.000 1.147 173 D CA 0.408 54.301 54.000 -0.179 0.000 0.879 173 D CB 0.068 40.813 40.800 -0.091 0.000 1.179 173 D HN 0.113 nan 8.370 nan 0.000 0.456 174 F N 2.379 122.246 119.950 -0.138 0.000 2.593 174 F HA 0.279 4.806 4.527 -0.000 0.000 0.320 174 F C -1.296 174.262 175.800 -0.403 0.000 1.060 174 F CA -1.878 56.033 58.000 -0.149 0.000 0.940 174 F CB 1.744 40.743 39.000 -0.001 0.000 1.268 174 F HN 0.205 nan 8.300 nan 0.000 0.475 175 P HA -0.179 nan 4.420 nan 0.000 0.217 175 P C 0.553 177.534 177.300 -0.531 0.000 1.148 175 P CA 1.785 64.691 63.100 -0.322 0.000 0.828 175 P CB -0.027 31.536 31.700 -0.229 0.000 0.783 176 Y N -3.400 116.807 120.300 -0.156 0.000 2.457 176 Y HA 0.131 4.681 4.550 -0.000 0.000 0.263 176 Y C 0.491 176.390 175.900 -0.002 0.000 1.164 176 Y CA -0.103 57.964 58.100 -0.055 0.000 1.274 176 Y CB -1.022 37.431 38.460 -0.010 0.000 1.097 176 Y HN 0.073 nan 8.280 nan 0.000 0.523 177 H N -0.428 118.780 119.070 0.229 0.000 2.741 177 H HA -0.189 4.367 4.556 -0.000 0.000 0.305 177 H C 0.360 175.792 175.328 0.175 0.000 1.169 177 H CA 0.871 57.027 56.048 0.180 0.000 1.144 177 H CB -1.463 28.358 29.762 0.098 0.000 1.397 177 H HN 0.542 nan 8.280 nan 0.000 0.409 178 D N -1.357 119.183 120.400 0.232 0.000 2.398 178 D HA 0.224 4.864 4.640 -0.000 0.000 0.210 178 D C 1.848 178.279 176.300 0.217 0.000 1.094 178 D CA 0.547 54.658 54.000 0.185 0.000 0.839 178 D CB 0.157 41.022 40.800 0.109 0.000 0.963 178 D HN 0.566 nan 8.370 nan 0.000 0.506 179 G N -0.563 108.388 108.800 0.252 0.000 2.176 179 G HA2 0.152 4.112 3.960 -0.000 0.000 0.232 179 G HA3 0.152 4.112 3.960 -0.000 0.000 0.232 179 G C 0.784 175.735 174.900 0.086 0.000 0.986 179 G CA 0.184 45.453 45.100 0.282 0.000 0.643 179 G HN 1.345 nan 8.290 nan 0.000 0.522 183 E N 0.428 120.524 120.200 -0.173 0.000 2.110 183 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 183 E C 1.474 177.773 176.600 -0.503 0.000 0.988 183 E CA 1.847 58.160 56.400 -0.145 0.000 0.804 183 E CB -0.376 29.357 29.700 0.054 0.000 0.745 183 E HN 0.361 nan 8.360 nan 0.000 0.458 184 Y N 0.324 119.998 120.300 -1.043 0.000 2.070 184 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 184 Y C 1.712 177.094 175.900 -0.863 0.000 1.148 184 Y CA 1.632 58.832 58.100 -1.501 0.000 1.125 184 Y CB -0.569 37.085 38.460 -1.344 0.000 0.975 184 Y HN -0.003 nan 8.280 nan 0.000 0.492 185 F N 0.742 120.334 119.950 -0.596 0.000 2.171 185 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 185 F C 2.807 178.399 175.800 -0.347 0.000 1.090 185 F CA 1.961 59.654 58.000 -0.513 0.000 1.293 185 F CB -1.049 37.804 39.000 -0.246 0.000 1.013 185 F HN 0.176 nan 8.300 nan 0.000 0.486 186 Q N 0.099 119.843 119.800 -0.094 0.000 2.119 186 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 186 Q C 2.318 178.262 176.000 -0.093 0.000 0.972 186 Q CA 1.396 57.164 55.803 -0.058 0.000 0.847 186 Q CB -0.201 28.521 28.738 -0.026 0.000 0.903 186 Q HN 0.369 nan 8.270 nan 0.000 0.433 187 A N 0.001 122.712 122.820 -0.182 0.000 1.898 187 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 187 A C 2.004 179.502 177.584 -0.143 0.000 1.181 187 A CA 1.688 53.648 52.037 -0.127 0.000 0.620 187 A CB -0.529 18.409 19.000 -0.104 0.000 0.819 187 A HN 0.428 nan 8.150 nan 0.000 0.442 188 V N -3.517 116.230 119.914 -0.279 0.000 3.471 188 V HA 0.459 4.578 4.120 -0.000 0.000 0.258 188 V C 1.059 177.088 176.094 -0.108 0.000 1.192 188 V CA 0.429 62.603 62.300 -0.210 0.000 1.116 188 V CB -0.641 30.967 31.823 -0.358 0.000 0.792 188 V HN 0.464 nan 8.190 nan 0.000 0.459 189 G N 2.175 110.913 108.800 -0.103 0.000 2.379 189 G HA2 0.669 4.629 3.960 -0.000 0.000 0.327 189 G HA3 0.669 4.629 3.960 -0.000 0.000 0.327 189 G C -2.965 171.928 174.900 -0.011 0.000 1.145 189 G CA -1.608 43.460 45.100 -0.053 0.000 0.905 189 G HN 0.254 nan 8.290 nan 0.000 0.466 190 P HA 0.181 nan 4.420 nan 0.000 0.275 190 P C -0.201 177.137 177.300 0.062 0.000 1.227 190 P CA -0.523 62.603 63.100 0.044 0.000 0.781 190 P CB 1.077 32.815 31.700 0.065 0.000 0.906 191 R N 2.545 123.076 120.500 0.051 0.000 2.570 191 R HA 0.205 4.545 4.340 -0.000 0.000 0.277 191 R C 0.361 176.695 176.300 0.056 0.000 1.039 191 R CA -0.195 55.938 56.100 0.055 0.000 1.065 191 R CB -0.233 30.094 30.300 0.044 0.000 0.964 191 R HN 0.538 nan 8.270 nan 0.000 0.428 192 I N 2.748 123.356 120.570 0.062 0.000 2.337 192 I HA -0.004 4.166 4.170 -0.000 0.000 0.291 192 I C 1.649 177.782 176.117 0.027 0.000 1.046 192 I CA 0.099 61.421 61.300 0.038 0.000 1.324 192 I CB 1.137 39.163 38.000 0.043 0.000 1.409 192 I HN 0.670 nan 8.210 nan 0.000 0.494 193 T N -0.060 114.501 114.554 0.013 0.000 3.040 193 T HA 0.068 4.418 4.350 -0.000 0.000 0.252 193 T C 0.343 175.045 174.700 0.004 0.000 1.064 193 T CA 0.087 62.194 62.100 0.012 0.000 1.110 193 T CB 0.151 69.026 68.868 0.011 0.000 0.921 193 T HN 0.496 nan 8.240 nan 0.000 0.480 194 D N 0.075 120.469 120.400 -0.010 0.000 2.479 194 D HA 0.322 4.962 4.640 -0.000 0.000 0.246 194 D C 0.537 176.818 176.300 -0.032 0.000 1.336 194 D CA -0.689 53.301 54.000 -0.016 0.000 0.967 194 D CB 1.160 41.950 40.800 -0.016 0.000 1.275 194 D HN -0.119 nan 8.370 nan 0.000 0.577 195 L N 3.514 124.724 121.223 -0.022 0.000 2.187 195 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 195 L C 1.560 178.404 176.870 -0.044 0.000 1.100 195 L CA 1.531 56.352 54.840 -0.031 0.000 0.765 195 L CB -0.626 41.428 42.059 -0.007 0.000 0.904 195 L HN 0.475 nan 8.230 nan 0.000 0.437 196 N N -1.030 117.650 118.700 -0.034 0.000 2.446 196 N HA -0.000 4.740 4.740 -0.000 0.000 0.179 196 N C 0.022 175.504 175.510 -0.047 0.000 1.054 196 N CA 0.425 53.455 53.050 -0.034 0.000 0.905 196 N CB 0.139 38.614 38.487 -0.020 0.000 0.973 196 N HN 0.260 nan 8.380 nan 0.000 0.448 197 N N 0.941 119.607 118.700 -0.056 0.000 2.791 197 N HA 0.171 4.910 4.740 -0.000 0.000 0.265 197 N C -1.041 174.409 175.510 -0.100 0.000 1.580 197 N CA -0.165 52.846 53.050 -0.065 0.000 0.809 197 N CB 1.160 39.623 38.487 -0.040 0.000 1.178 197 N HN 0.086 nan 8.380 nan 0.000 0.499 198 L N 1.400 122.521 121.223 -0.171 0.000 2.506 198 L HA 0.133 4.473 4.340 -0.000 0.000 0.281 198 L C -1.615 175.124 176.870 -0.218 0.000 1.228 198 L CA -0.988 53.672 54.840 -0.300 0.000 0.850 198 L CB -0.239 41.450 42.059 -0.615 0.000 1.110 198 L HN 0.068 nan 8.230 nan 0.000 0.496 199 P HA 0.036 nan 4.420 nan 0.000 0.269 199 P C -0.823 176.501 177.300 0.040 0.000 1.209 199 P CA -0.289 62.802 63.100 -0.016 0.000 0.776 199 P CB 0.534 32.271 31.700 0.062 0.000 0.876 200 E N 2.065 122.291 120.200 0.043 0.000 2.052 200 E HA 0.176 4.526 4.350 -0.000 0.000 0.283 200 E C 0.181 176.826 176.600 0.075 0.000 1.071 200 E CA -0.474 55.962 56.400 0.060 0.000 0.851 200 E CB -0.286 29.431 29.700 0.029 0.000 1.066 200 E HN 0.344 nan 8.360 nan 0.000 0.396 201 L N 3.023 124.309 121.223 0.104 0.000 2.453 201 L HA 0.235 4.574 4.340 -0.000 0.000 0.272 201 L C 1.339 178.221 176.870 0.020 0.000 1.182 201 L CA -0.088 54.782 54.840 0.050 0.000 0.858 201 L CB 0.337 42.398 42.059 0.003 0.000 1.120 201 L HN 0.602 nan 8.230 nan 0.000 0.474 202 T N -1.600 112.959 114.554 0.010 0.000 2.927 202 T HA 0.240 4.589 4.350 -0.000 0.000 0.281 202 T C 1.033 175.733 174.700 -0.000 0.000 0.998 202 T CA -0.907 61.197 62.100 0.007 0.000 1.019 202 T CB 1.196 70.070 68.868 0.010 0.000 1.061 202 T HN 0.460 nan 8.240 nan 0.000 0.518 203 N N 0.932 119.633 118.700 0.002 0.000 2.061 203 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 203 N C 2.231 177.747 175.510 0.009 0.000 1.030 203 N CA 1.765 54.817 53.050 0.003 0.000 0.856 203 N CB -1.079 37.411 38.487 0.004 0.000 1.023 203 N HN 0.847 nan 8.380 nan 0.000 0.424 204 A N 1.074 123.900 122.820 0.011 0.000 1.908 204 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 204 A C 2.206 179.803 177.584 0.021 0.000 1.181 204 A CA 1.515 53.562 52.037 0.017 0.000 0.627 204 A CB -0.656 18.353 19.000 0.015 0.000 0.818 204 A HN 0.375 nan 8.150 nan 0.000 0.445 205 Q N -0.913 118.895 119.800 0.013 0.000 2.084 205 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 205 Q C 2.411 178.428 176.000 0.028 0.000 0.978 205 Q CA 1.363 57.173 55.803 0.013 0.000 0.844 205 Q CB -0.157 28.578 28.738 -0.005 0.000 0.898 205 Q HN 0.578 nan 8.270 nan 0.000 0.426 206 R N -0.036 120.467 120.500 0.004 0.000 2.081 206 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 206 R C 2.221 178.569 176.300 0.080 0.000 1.131 206 R CA 1.182 57.284 56.100 0.005 0.000 0.960 206 R CB -0.310 29.972 30.300 -0.030 0.000 0.856 206 R HN 0.213 nan 8.270 nan 0.000 0.436 207 A N 1.094 123.950 122.820 0.060 0.000 1.898 207 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 207 A C 2.342 179.975 177.584 0.080 0.000 1.181 207 A CA 1.515 53.591 52.037 0.066 0.000 0.620 207 A CB -0.481 18.544 19.000 0.042 0.000 0.819 207 A HN 0.377 nan 8.150 nan 0.000 0.442 208 A N -1.333 121.532 122.820 0.074 0.000 1.972 208 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 208 A C 1.977 179.609 177.584 0.080 0.000 1.169 208 A CA 1.449 53.524 52.037 0.063 0.000 0.635 208 A CB -0.731 18.293 19.000 0.040 0.000 0.810 208 A HN 0.618 nan 8.150 nan 0.000 0.446 209 F N 0.892 120.812 119.950 -0.050 0.000 2.154 209 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 209 F C 2.428 178.252 175.800 0.040 0.000 1.087 209 F CA 1.370 59.337 58.000 -0.056 0.000 1.274 209 F CB -0.188 38.758 39.000 -0.091 0.000 1.009 209 F HN 0.264 nan 8.300 nan 0.000 0.485 210 A N -0.625 122.266 122.820 0.118 0.000 1.878 210 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 210 A C 2.303 179.880 177.584 -0.012 0.000 1.192 210 A CA 1.429 53.475 52.037 0.015 0.000 0.619 210 A CB -1.289 17.740 19.000 0.048 0.000 0.837 210 A HN 0.442 nan 8.150 nan 0.000 0.446 211 S N -0.251 115.462 115.700 0.022 0.000 2.402 211 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 211 S C 1.440 176.051 174.600 0.019 0.000 1.021 211 S CA 1.309 59.519 58.200 0.016 0.000 0.974 211 S CB -0.297 62.918 63.200 0.025 0.000 0.800 211 S HN 0.476 nan 8.310 nan 0.000 0.484 212 E N 1.498 121.729 120.200 0.053 0.000 2.427 212 E HA 0.240 4.589 4.350 -0.000 0.000 0.196 212 E C 2.192 178.889 176.600 0.162 0.000 1.028 212 E CA 0.725 57.200 56.400 0.124 0.000 0.864 212 E CB -0.415 29.396 29.700 0.185 0.000 0.813 212 E HN 0.676 nan 8.360 nan 0.000 0.514 213 A N 1.992 124.829 122.820 0.029 0.000 1.902 213 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 213 A C -0.313 177.149 177.584 -0.204 0.000 1.181 213 A CA 1.095 53.015 52.037 -0.196 0.000 0.623 213 A CB -1.352 17.413 19.000 -0.392 0.000 0.818 213 A HN 0.150 nan 8.150 nan 0.000 0.443 214 P HA -0.143 nan 4.420 nan 0.000 0.220 214 P C 1.396 178.591 177.300 -0.174 0.000 1.148 214 P CA 1.503 64.492 63.100 -0.184 0.000 0.803 214 P CB -0.033 31.583 31.700 -0.140 0.000 0.782 215 K N -0.796 119.512 120.400 -0.154 0.000 2.209 215 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 215 K C 0.600 177.020 176.600 -0.300 0.000 1.048 215 K CA 1.318 57.452 56.287 -0.254 0.000 0.940 215 K CB -0.283 31.986 32.500 -0.384 0.000 0.729 215 K HN 0.162 nan 8.250 nan 0.000 0.451 216 Y N -0.334 119.961 120.300 -0.010 0.000 2.607 216 Y HA 0.305 4.854 4.550 -0.000 0.000 0.266 216 Y C 0.811 176.509 175.900 -0.336 0.000 1.178 216 Y CA -0.090 57.998 58.100 -0.020 0.000 1.226 216 Y CB 1.042 39.355 38.460 -0.245 0.000 1.144 216 Y HN 0.219 nan 8.280 nan 0.000 0.528 217 G N 1.274 109.685 108.800 -0.649 0.000 2.182 217 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 217 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 217 G C -0.380 174.247 174.900 -0.455 0.000 1.042 217 G CA 0.074 44.422 45.100 -1.253 0.000 0.775 217 G HN 0.373 nan 8.290 nan 0.000 0.501 218 I N -0.366 119.981 120.570 -0.372 0.000 2.533 218 I HA 0.345 4.514 4.170 -0.000 0.000 0.290 218 I C -0.667 175.323 176.117 -0.212 0.000 1.056 218 I CA -1.165 59.928 61.300 -0.344 0.000 1.057 218 I CB 1.981 39.580 38.000 -0.668 0.000 1.240 218 I HN -0.105 nan 8.210 nan 0.000 0.423 219 N N 4.872 123.535 118.700 -0.062 0.000 2.437 219 N HA 0.209 4.949 4.740 -0.000 0.000 0.243 219 N C -0.734 174.825 175.510 0.081 0.000 1.041 219 N CA -0.306 52.745 53.050 0.001 0.000 0.940 219 N CB 1.266 39.764 38.487 0.018 0.000 1.133 219 N HN 0.487 nan 8.380 nan 0.000 0.506 220 Q N 1.682 121.474 119.800 -0.013 0.000 2.347 220 Q HA 0.305 4.645 4.340 -0.000 0.000 0.262 220 Q C -0.388 175.511 176.000 -0.170 0.000 0.980 220 Q CA -0.707 55.052 55.803 -0.073 0.000 0.867 220 Q CB 0.687 29.285 28.738 -0.233 0.000 1.242 220 Q HN 0.565 nan 8.270 nan 0.000 0.453 221 S N 2.142 117.511 115.700 -0.550 0.000 2.579 221 S HA 0.159 4.629 4.470 -0.000 0.000 0.275 221 S C 0.695 175.078 174.600 -0.362 0.000 1.345 221 S CA 0.096 57.760 58.200 -0.894 0.000 1.031 221 S CB 1.014 63.296 63.200 -1.530 0.000 0.892 221 S HN 0.785 nan 8.310 nan 0.000 0.529 222 S N 0.033 115.565 115.700 -0.280 0.000 2.511 222 S HA 0.258 4.727 4.470 -0.000 0.000 0.214 222 S C -0.058 174.602 174.600 0.101 0.000 0.997 222 S CA -0.428 57.764 58.200 -0.014 0.000 0.908 222 S CB -0.686 62.566 63.200 0.088 0.000 0.803 222 S HN 1.010 nan 8.310 nan 0.000 0.504 223 Y N -2.018 118.216 120.300 -0.110 0.000 2.597 223 Y HA 0.746 5.296 4.550 -0.000 0.000 0.340 223 Y C -0.368 175.489 175.900 -0.072 0.000 1.097 223 Y CA -2.728 55.343 58.100 -0.048 0.000 1.037 223 Y CB -0.021 38.424 38.460 -0.024 0.000 1.305 223 Y HN -0.051 nan 8.280 nan 0.000 0.463 227 Y N 0.412 120.480 120.300 -0.388 0.000 2.458 227 Y HA 0.417 4.967 4.550 -0.000 0.000 0.256 227 Y C 0.209 175.954 175.900 -0.258 0.000 1.159 227 Y CA 0.080 57.995 58.100 -0.308 0.000 1.261 227 Y CB 1.155 39.402 38.460 -0.355 0.000 1.119 227 Y HN -0.158 nan 8.280 nan 0.000 0.524 228 V N 0.844 120.693 119.914 -0.109 0.000 2.417 228 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 228 V C 0.610 176.668 176.094 -0.060 0.000 1.024 228 V CA -0.592 61.628 62.300 -0.134 0.000 0.861 228 V CB 1.801 33.458 31.823 -0.278 0.000 0.985 228 V HN 0.066 nan 8.190 nan 0.000 0.436 229 N N 2.866 121.542 118.700 -0.040 0.000 2.258 229 N HA 0.027 4.766 4.740 -0.000 0.000 0.183 229 N C 0.589 176.085 175.510 -0.023 0.000 1.029 229 N CA 1.253 54.293 53.050 -0.016 0.000 0.857 229 N CB 0.479 38.964 38.487 -0.002 0.000 1.008 229 N HN 0.871 nan 8.380 nan 0.000 0.433 230 T N -2.152 112.371 114.554 -0.052 0.000 2.843 230 T HA 0.538 4.887 4.350 -0.000 0.000 0.302 230 T C -1.016 173.622 174.700 -0.103 0.000 1.232 230 T CA -0.912 61.152 62.100 -0.061 0.000 1.009 230 T CB 1.517 70.344 68.868 -0.068 0.000 1.254 230 T HN -0.107 nan 8.240 nan 0.000 0.504 231 I N 2.062 122.590 120.570 -0.070 0.000 2.436 231 I HA 0.624 4.793 4.170 -0.000 0.000 0.289 231 I C -0.028 176.060 176.117 -0.049 0.000 1.010 231 I CA -0.532 60.733 61.300 -0.059 0.000 1.098 231 I CB 1.456 39.474 38.000 0.030 0.000 1.266 231 I HN 0.933 nan 8.210 nan 0.000 0.434 232 S N 3.781 119.422 115.700 -0.099 0.000 2.542 232 S HA 0.446 4.916 4.470 -0.000 0.000 0.293 232 S C 0.322 174.993 174.600 0.118 0.000 1.089 232 S CA -0.611 57.583 58.200 -0.010 0.000 0.961 232 S CB 1.669 64.832 63.200 -0.061 0.000 1.062 232 S HN 0.645 nan 8.310 nan 0.000 0.483 233 D N 1.780 122.259 120.400 0.131 0.000 2.354 233 D HA 0.136 4.776 4.640 -0.000 0.000 0.209 233 D C 0.715 177.105 176.300 0.151 0.000 1.015 233 D CA 0.296 54.380 54.000 0.140 0.000 0.867 233 D CB -0.502 40.356 40.800 0.097 0.000 0.933 233 D HN 0.591 nan 8.370 nan 0.000 0.520 234 K N 1.134 121.638 120.400 0.174 0.000 2.315 234 K HA 0.375 4.695 4.320 -0.000 0.000 0.291 234 K C -0.207 176.496 176.600 0.171 0.000 1.074 234 K CA -0.593 55.782 56.287 0.146 0.000 0.936 234 K CB -0.572 32.003 32.500 0.125 0.000 1.049 234 K HN 0.264 nan 8.250 nan 0.000 0.471 235 L N 4.818 126.092 121.223 0.084 0.000 2.325 235 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 235 L C -2.287 174.520 176.870 -0.106 0.000 1.089 235 L CA -1.785 53.061 54.840 0.010 0.000 0.836 235 L CB 0.905 42.969 42.059 0.009 0.000 1.184 235 L HN 0.487 nan 8.230 nan 0.000 0.444 236 P HA 0.161 nan 4.420 nan 0.000 0.268 236 P C 0.164 177.375 177.300 -0.148 0.000 1.204 236 P CA -0.074 62.885 63.100 -0.235 0.000 0.768 236 P CB 1.039 32.504 31.700 -0.392 0.000 0.842 237 A N 2.689 125.452 122.820 -0.095 0.000 2.125 237 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 237 A C 2.081 179.631 177.584 -0.055 0.000 1.156 237 A CA 1.396 53.394 52.037 -0.064 0.000 0.671 237 A CB -0.885 18.091 19.000 -0.040 0.000 0.794 237 A HN 0.729 nan 8.150 nan 0.000 0.459 238 Q N 0.041 119.803 119.800 -0.063 0.000 2.050 238 Q HA -0.169 4.170 4.340 -0.000 0.000 0.202 238 Q C 1.891 177.849 176.000 -0.069 0.000 0.980 238 Q CA 1.890 57.671 55.803 -0.037 0.000 0.840 238 Q CB -0.264 28.467 28.738 -0.011 0.000 0.898 238 Q HN 0.691 nan 8.270 nan 0.000 0.424 239 I N 1.046 121.538 120.570 -0.129 0.000 2.202 239 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 239 I C 2.582 178.578 176.117 -0.202 0.000 1.091 239 I CA 0.990 62.143 61.300 -0.246 0.000 1.368 239 I CB -0.532 37.307 38.000 -0.267 0.000 1.058 239 I HN 0.281 nan 8.210 nan 0.000 0.410 240 A N 0.857 123.602 122.820 -0.125 0.000 1.940 240 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 240 A C 2.287 179.893 177.584 0.036 0.000 1.176 240 A CA 1.691 53.680 52.037 -0.079 0.000 0.631 240 A CB -0.482 18.465 19.000 -0.088 0.000 0.814 240 A HN 0.360 nan 8.150 nan 0.000 0.446 241 K N -0.586 119.841 120.400 0.045 0.000 2.211 241 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 241 K C -0.079 176.601 176.600 0.133 0.000 1.050 241 K CA 0.085 56.450 56.287 0.129 0.000 0.945 241 K CB -0.374 32.159 32.500 0.055 0.000 0.732 241 K HN 0.447 nan 8.250 nan 0.000 0.451 242 L N 2.787 124.034 121.223 0.040 0.000 2.601 242 L HA -0.088 4.251 4.340 -0.000 0.000 0.277 242 L C 0.167 177.049 176.870 0.020 0.000 1.219 242 L CA 0.613 55.463 54.840 0.017 0.000 0.915 242 L CB -0.184 41.799 42.059 -0.126 0.000 1.160 242 L HN 0.192 nan 8.230 nan 0.000 0.494 243 K N 2.047 122.438 120.400 -0.015 0.000 2.579 243 K HA 0.555 4.875 4.320 -0.000 0.000 0.284 243 K C -1.052 175.316 176.600 -0.387 0.000 0.990 243 K CA -1.079 55.066 56.287 -0.236 0.000 0.880 243 K CB 1.525 33.681 32.500 -0.573 0.000 1.488 243 K HN 0.217 nan 8.250 nan 0.000 0.425 244 N N 0.798 119.177 118.700 -0.534 0.000 2.884 244 N HA 0.147 4.887 4.740 -0.000 0.000 0.211 244 N C -1.209 174.227 175.510 -0.124 0.000 1.442 244 N CA -0.132 52.658 53.050 -0.434 0.000 0.757 244 N CB 0.857 38.793 38.487 -0.919 0.000 1.461 244 N HN 0.703 nan 8.380 nan 0.000 0.557 245 D N -0.166 120.154 120.400 -0.132 0.000 2.149 245 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 245 D C 1.758 177.974 176.300 -0.140 0.000 0.972 245 D CA 0.791 54.714 54.000 -0.129 0.000 0.835 245 D CB 0.341 41.117 40.800 -0.039 0.000 0.966 245 D HN 0.383 nan 8.370 nan 0.000 0.476 246 K N 0.887 121.229 120.400 -0.097 0.000 2.034 246 K HA -0.187 4.132 4.320 -0.000 0.000 0.214 246 K C 1.528 178.048 176.600 -0.133 0.000 1.051 246 K CA 1.835 58.071 56.287 -0.085 0.000 0.931 246 K CB -0.762 31.707 32.500 -0.052 0.000 0.715 246 K HN 0.152 nan 8.250 nan 0.000 0.446 247 D N -0.211 120.107 120.400 -0.137 0.000 2.178 247 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 247 D C 1.876 177.866 176.300 -0.517 0.000 0.974 247 D CA 1.203 55.077 54.000 -0.209 0.000 0.841 247 D CB -0.316 40.469 40.800 -0.025 0.000 0.953 247 D HN 0.279 nan 8.370 nan 0.000 0.478 248 L N 1.416 122.210 121.223 -0.714 0.000 2.056 248 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 248 L C 1.865 178.373 176.870 -0.603 0.000 1.078 248 L CA 1.735 55.961 54.840 -1.023 0.000 0.749 248 L CB -0.490 40.786 42.059 -1.304 0.000 0.901 248 L HN -0.075 nan 8.230 nan 0.000 0.433 249 E N -0.558 119.436 120.200 -0.344 0.000 2.085 249 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 249 E C 1.115 177.615 176.600 -0.166 0.000 0.994 249 E CA 0.694 57.008 56.400 -0.143 0.000 0.801 249 E CB -0.147 29.521 29.700 -0.053 0.000 0.743 249 E HN 0.249 nan 8.360 nan 0.000 0.453 253 E N 0.810 120.987 120.200 -0.038 0.000 2.058 253 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 253 E C 2.025 178.658 176.600 0.056 0.000 0.997 253 E CA 2.016 58.418 56.400 0.004 0.000 0.801 253 E CB -0.072 29.624 29.700 -0.007 0.000 0.746 253 E HN 0.498 nan 8.360 nan 0.000 0.450 254 V N 1.556 121.523 119.914 0.089 0.000 2.255 254 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 254 V C 2.312 178.532 176.094 0.210 0.000 1.051 254 V CA 1.833 64.237 62.300 0.174 0.000 1.018 254 V CB -0.470 31.530 31.823 0.296 0.000 0.641 254 V HN 0.253 nan 8.190 nan 0.000 0.445 255 I N -0.310 120.393 120.570 0.223 0.000 2.163 255 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 255 I C 2.581 178.818 176.117 0.200 0.000 1.085 255 I CA 1.900 63.334 61.300 0.223 0.000 1.347 255 I CB -0.445 37.660 38.000 0.175 0.000 1.044 255 I HN 0.380 nan 8.210 nan 0.000 0.408 256 E N 0.563 120.832 120.200 0.116 0.000 2.106 256 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 256 E C 2.332 178.973 176.600 0.068 0.000 0.984 256 E CA 1.168 57.612 56.400 0.073 0.000 0.806 256 E CB -0.145 29.573 29.700 0.030 0.000 0.750 256 E HN 0.534 nan 8.360 nan 0.000 0.458 257 A N 0.883 123.756 122.820 0.088 0.000 1.930 257 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 257 A C 1.938 179.579 177.584 0.094 0.000 1.175 257 A CA 0.917 52.998 52.037 0.074 0.000 0.627 257 A CB -0.660 18.387 19.000 0.078 0.000 0.815 257 A HN 0.354 nan 8.150 nan 0.000 0.443 258 F N 1.689 121.655 119.950 0.027 0.000 2.095 258 F HA -0.197 4.329 4.527 -0.000 0.000 0.298 258 F C 1.727 177.536 175.800 0.015 0.000 1.104 258 F CA 2.054 60.068 58.000 0.023 0.000 1.232 258 F CB -0.306 38.709 39.000 0.027 0.000 0.987 258 F HN 0.201 nan 8.300 nan 0.000 0.475 259 N N 0.446 119.110 118.700 -0.059 0.000 2.520 259 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 259 N C 1.587 176.995 175.510 -0.171 0.000 1.068 259 N CA 0.731 53.684 53.050 -0.162 0.000 0.911 259 N CB -0.378 38.117 38.487 0.014 0.000 0.961 259 N HN 0.367 nan 8.380 nan 0.000 0.446 260 R N -0.624 119.800 120.500 -0.127 0.000 2.334 260 R HA 0.143 4.483 4.340 -0.000 0.000 0.216 260 R C 0.797 177.025 176.300 -0.120 0.000 0.905 260 R CA 0.438 56.481 56.100 -0.094 0.000 1.064 260 R CB 0.234 30.508 30.300 -0.044 0.000 1.046 260 R HN 0.176 nan 8.270 nan 0.000 0.508 261 G N 0.923 109.602 108.800 -0.202 0.000 2.148 261 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 261 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 261 G C -0.325 174.525 174.900 -0.082 0.000 0.981 261 G CA 0.269 45.260 45.100 -0.181 0.000 0.670 261 G HN 0.421 nan 8.290 nan 0.000 0.528 262 D N 0.762 121.136 120.400 -0.044 0.000 2.402 262 D HA 0.127 4.766 4.640 -0.000 0.000 0.268 262 D C 1.518 177.842 176.300 0.040 0.000 1.294 262 D CA 0.033 54.038 54.000 0.007 0.000 0.945 262 D CB 0.491 41.309 40.800 0.029 0.000 1.112 262 D HN 0.229 nan 8.370 nan 0.000 0.517 263 K N 2.066 122.486 120.400 0.033 0.000 2.551 263 K HA -0.055 4.264 4.320 -0.000 0.000 0.192 263 K C 1.491 178.126 176.600 0.059 0.000 1.027 263 K CA 0.050 56.369 56.287 0.053 0.000 1.059 263 K CB -0.024 32.496 32.500 0.034 0.000 0.831 263 K HN 0.282 nan 8.250 nan 0.000 0.508 264 S N 0.402 116.136 115.700 0.057 0.000 2.496 264 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 264 S C 0.905 175.545 174.600 0.067 0.000 0.996 264 S CA 0.007 58.238 58.200 0.052 0.000 0.927 264 S CB -0.076 63.149 63.200 0.042 0.000 0.774 264 S HN 0.124 nan 8.310 nan 0.000 0.524 265 V N -1.818 118.155 119.914 0.099 0.000 3.158 265 V HA 0.863 4.982 4.120 -0.000 0.000 0.315 265 V C -0.791 175.387 176.094 0.139 0.000 1.148 265 V CA -0.644 61.721 62.300 0.110 0.000 1.042 265 V CB 1.479 33.384 31.823 0.136 0.000 1.101 265 V HN 0.132 nan 8.190 nan 0.000 0.448 266 T N 0.472 115.068 114.554 0.070 0.000 2.991 266 T HA 0.563 4.913 4.350 -0.000 0.000 0.303 266 T C -0.845 173.729 174.700 -0.211 0.000 1.015 266 T CA -0.232 61.887 62.100 0.031 0.000 1.007 266 T CB 0.948 69.840 68.868 0.038 0.000 1.034 266 T HN 1.007 nan 8.240 nan 0.000 0.446 267 c N 2.951 121.191 118.600 -0.599 0.000 2.507 267 c HA 0.996 5.565 4.570 -0.000 0.000 0.319 267 c C 0.458 174.246 174.090 -0.503 0.000 1.208 267 c CA -0.565 55.265 56.329 -0.831 0.000 1.619 267 c CB 0.858 42.436 42.510 -1.553 0.000 2.230 267 c HN 1.135 nan 8.230 nan 0.000 0.492 268 S N 0.000 115.551 115.700 -0.249 0.000 2.498 268 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 268 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 268 S CB 0.000 63.289 63.200 0.148 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517