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 3io5_1_B DATA FIRST_RESID 31 DATA SEQUENCE VVRTKIPMMN IALSGEITGG MQSGLLILAG PSKSFKSNFG LTMVSSYMRQ DATA SEQUENCE YPDAVCLFYD SEFGITPAYL RSMGVDPERV IHTPVQSLEQ LRIDMVNQLD DATA SEQUENCE AIERGEKVVV FIDSLGNLAS KXXXXXXXXX XXXXXXTRAK TMKSLFRIVT DATA SEQUENCE PYFSTKNIPC IAINHTYXXX XXXXXXXXXX XTGPMYSADT VFIIGKRXXX DATA SEQUENCE XXXXXXXXQF VLNVEKSRTV KEKSKFFIDV KFDGGIDPYS GLLDMALELG DATA SEQUENCE FVVKPKNGWY AREFLDEETG EMIREEKSWR AKDTNCTTFW GPLFKHQPFR DATA SEQUENCE DAIKRAYQLG AI 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.110 176.094 0.026 0.000 1.182 31 V CA 0.000 62.317 62.300 0.028 0.000 1.235 31 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 32 V N 2.945 122.840 119.914 -0.032 0.000 5.931 32 V HA -0.131 3.989 4.120 0.000 0.000 0.317 32 V C 0.564 176.637 176.094 -0.034 0.000 0.562 32 V CA 0.927 63.206 62.300 -0.035 0.000 1.035 32 V CB -2.240 29.637 31.823 0.089 0.000 1.148 32 V HN 1.447 nan 8.190 nan 0.000 0.523 33 R N 1.035 121.494 120.500 -0.068 0.000 2.546 33 R HA 0.822 5.162 4.340 0.000 0.000 0.266 33 R C 0.379 176.623 176.300 -0.093 0.000 1.086 33 R CA 0.014 56.067 56.100 -0.078 0.000 1.160 33 R CB 1.485 31.736 30.300 -0.080 0.000 1.138 33 R HN 0.813 nan 8.270 nan 0.000 0.567 34 T N -3.794 110.693 114.554 -0.111 0.000 2.844 34 T HA 0.450 4.800 4.350 0.000 0.000 0.274 34 T C 1.057 175.684 174.700 -0.122 0.000 0.991 34 T CA -0.225 61.797 62.100 -0.130 0.000 0.983 34 T CB 1.285 70.048 68.868 -0.175 0.000 1.310 34 T HN 0.671 nan 8.240 nan 0.000 0.596 35 K N -0.275 120.046 120.400 -0.131 0.000 2.393 35 K HA 0.451 4.771 4.320 0.000 0.000 0.193 35 K C 0.958 177.471 176.600 -0.146 0.000 1.026 35 K CA 0.361 56.575 56.287 -0.121 0.000 1.064 35 K CB -0.612 31.820 32.500 -0.114 0.000 0.833 35 K HN 0.722 nan 8.250 nan 0.000 0.521 36 I N 1.074 121.548 120.570 -0.160 0.000 2.330 36 I HA 0.215 4.385 4.170 0.000 0.000 0.286 36 I C -2.169 173.850 176.117 -0.164 0.000 1.025 36 I CA -2.338 58.862 61.300 -0.167 0.000 1.197 36 I CB 2.035 39.938 38.000 -0.162 0.000 1.358 36 I HN -0.104 nan 8.210 nan 0.000 0.467 37 P HA -0.163 nan 4.420 nan 0.000 0.215 37 P C 1.792 178.955 177.300 -0.229 0.000 1.153 37 P CA 1.054 64.044 63.100 -0.183 0.000 0.853 37 P CB 0.183 31.781 31.700 -0.170 0.000 0.788 38 M N -0.716 118.765 119.600 -0.199 0.000 2.260 38 M HA -0.160 4.320 4.480 0.000 0.000 0.261 38 M C 1.826 177.907 176.300 -0.364 0.000 1.066 38 M CA 1.763 56.922 55.300 -0.234 0.000 1.082 38 M CB -1.013 31.526 32.600 -0.101 0.000 1.388 38 M HN -0.048 nan 8.290 nan 0.000 0.419 39 M N -2.216 117.230 119.600 -0.256 0.000 2.501 39 M HA 0.036 4.516 4.480 0.000 0.000 0.261 39 M C 0.973 177.130 176.300 -0.238 0.000 1.129 39 M CA 1.024 56.181 55.300 -0.240 0.000 1.126 39 M CB -0.434 32.085 32.600 -0.134 0.000 1.359 39 M HN 0.088 nan 8.290 nan 0.000 0.471 40 N N 1.902 120.466 118.700 -0.228 0.000 2.309 40 N HA -0.038 4.702 4.740 0.000 0.000 0.182 40 N C 1.730 177.095 175.510 -0.242 0.000 1.018 40 N CA 1.439 54.373 53.050 -0.194 0.000 0.876 40 N CB -0.330 38.055 38.487 -0.170 0.000 0.972 40 N HN 0.503 nan 8.380 nan 0.000 0.434 41 I N 1.140 121.493 120.570 -0.363 0.000 2.277 41 I HA -0.136 4.034 4.170 0.000 0.000 0.243 41 I C 2.415 178.160 176.117 -0.621 0.000 1.094 41 I CA 0.712 61.762 61.300 -0.417 0.000 1.393 41 I CB -0.346 37.399 38.000 -0.425 0.000 1.078 41 I HN 0.008 nan 8.210 nan 0.000 0.417 42 A N 1.067 123.203 122.820 -1.140 0.000 1.917 42 A HA -0.207 4.113 4.320 0.000 0.000 0.219 42 A C 2.293 179.734 177.584 -0.238 0.000 1.182 42 A CA 1.745 53.112 52.037 -1.116 0.000 0.633 42 A CB -0.970 17.244 19.000 -1.310 0.000 0.819 42 A HN 0.408 nan 8.150 nan 0.000 0.448 43 L N -0.561 120.622 121.223 -0.067 0.000 2.156 43 L HA -0.081 4.259 4.340 0.000 0.000 0.208 43 L C 2.408 179.304 176.870 0.042 0.000 1.095 43 L CA 1.572 56.489 54.840 0.127 0.000 0.770 43 L CB -0.072 42.033 42.059 0.077 0.000 0.914 43 L HN 0.621 nan 8.230 nan 0.000 0.439 44 S N -2.929 112.755 115.700 -0.027 0.000 2.728 44 S HA 0.302 4.773 4.470 0.000 0.000 0.257 44 S C 1.280 175.878 174.600 -0.004 0.000 1.060 44 S CA 0.328 58.521 58.200 -0.012 0.000 1.126 44 S CB 1.229 64.413 63.200 -0.027 0.000 1.099 44 S HN 0.386 nan 8.310 nan 0.000 0.617 45 G N 1.740 110.530 108.800 -0.018 0.000 2.176 45 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 45 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 45 G C -0.247 174.669 174.900 0.027 0.000 0.979 45 G CA 0.397 45.531 45.100 0.057 0.000 0.641 45 G HN 0.973 nan 8.290 nan 0.000 0.530 46 E N -1.215 118.955 120.200 -0.050 0.000 2.393 46 E HA 0.719 5.069 4.350 0.000 0.000 0.273 46 E C 0.781 177.289 176.600 -0.154 0.000 0.918 46 E CA -1.169 55.177 56.400 -0.089 0.000 0.773 46 E CB 1.187 30.845 29.700 -0.070 0.000 1.275 46 E HN 0.100 nan 8.360 nan 0.000 0.451 47 I N 1.125 121.570 120.570 -0.208 0.000 2.493 47 I HA -0.159 4.011 4.170 0.000 0.000 0.254 47 I C 1.962 177.953 176.117 -0.211 0.000 1.160 47 I CA 1.727 62.856 61.300 -0.284 0.000 1.445 47 I CB 0.065 37.809 38.000 -0.425 0.000 1.086 47 I HN 0.813 nan 8.210 nan 0.000 0.433 48 T N -0.561 113.905 114.554 -0.147 0.000 3.086 48 T HA 0.347 4.697 4.350 0.000 0.000 0.250 48 T C 0.778 175.430 174.700 -0.078 0.000 1.074 48 T CA 0.286 62.327 62.100 -0.098 0.000 0.988 48 T CB -0.646 68.180 68.868 -0.070 0.000 0.988 48 T HN 0.354 nan 8.240 nan 0.000 0.530 49 G N -0.816 107.932 108.800 -0.086 0.000 2.613 49 G HA2 0.695 4.655 3.960 0.000 0.000 0.303 49 G HA3 0.695 4.655 3.960 0.000 0.000 0.303 49 G C 0.064 174.923 174.900 -0.067 0.000 1.312 49 G CA -0.164 44.898 45.100 -0.063 0.000 1.036 49 G HN 0.482 nan 8.290 nan 0.000 0.513 50 G N -1.489 107.285 108.800 -0.043 0.000 2.694 50 G HA2 0.492 4.452 3.960 0.000 0.000 0.246 50 G HA3 0.492 4.452 3.960 0.000 0.000 0.246 50 G C -0.252 174.641 174.900 -0.012 0.000 1.205 50 G CA -0.459 44.618 45.100 -0.039 0.000 0.891 50 G HN 0.904 nan 8.290 nan 0.000 0.515 51 M N 0.803 120.404 119.600 0.002 0.000 2.242 51 M HA 0.571 5.051 4.480 0.000 0.000 0.344 51 M C -0.116 176.198 176.300 0.023 0.000 1.140 51 M CA -0.270 55.034 55.300 0.006 0.000 1.160 51 M CB 0.994 33.597 32.600 0.004 0.000 1.491 51 M HN 0.632 nan 8.290 nan 0.000 0.459 52 Q N 1.299 121.096 119.800 -0.004 0.000 2.633 52 Q HA 0.574 4.914 4.340 0.000 0.000 0.292 52 Q C -0.813 175.170 176.000 -0.028 0.000 1.089 52 Q CA -0.933 54.875 55.803 0.007 0.000 0.811 52 Q CB 1.226 29.965 28.738 0.003 0.000 1.472 52 Q HN 0.889 nan 8.270 nan 0.000 0.464 53 S N -0.826 114.868 115.700 -0.011 0.000 2.576 53 S HA 0.591 5.061 4.470 0.000 0.000 0.272 53 S C 0.530 175.097 174.600 -0.055 0.000 1.352 53 S CA 0.656 58.836 58.200 -0.034 0.000 1.021 53 S CB 0.212 63.424 63.200 0.021 0.000 0.887 53 S HN 1.355 nan 8.310 nan 0.000 0.542 54 G N 0.102 108.846 108.800 -0.094 0.000 2.355 54 G HA2 0.256 4.216 3.960 0.000 0.000 0.619 54 G HA3 0.256 4.216 3.960 0.000 0.000 0.619 54 G C -1.510 173.226 174.900 -0.273 0.000 1.337 54 G CA -0.534 44.518 45.100 -0.081 0.000 0.993 54 G HN 1.438 nan 8.290 nan 0.000 0.599 55 L N 0.554 121.679 121.223 -0.164 0.000 2.261 55 L HA 0.809 5.149 4.340 0.000 0.000 0.289 55 L C -0.120 176.559 176.870 -0.317 0.000 1.059 55 L CA -0.959 53.706 54.840 -0.291 0.000 0.816 55 L CB 0.984 42.937 42.059 -0.176 0.000 1.191 55 L HN 0.907 nan 8.230 nan 0.000 0.431 56 L N 6.857 127.871 121.223 -0.347 0.000 2.272 56 L HA 0.564 4.904 4.340 0.000 0.000 0.289 56 L C -0.763 175.896 176.870 -0.353 0.000 1.032 56 L CA -0.048 54.568 54.840 -0.373 0.000 0.810 56 L CB 0.847 42.684 42.059 -0.370 0.000 1.205 56 L HN 0.476 nan 8.230 nan 0.000 0.422 57 I N 5.909 126.263 120.570 -0.359 0.000 2.359 57 I HA 0.226 4.396 4.170 0.000 0.000 0.294 57 I C -0.822 175.154 176.117 -0.235 0.000 0.987 57 I CA -0.794 60.341 61.300 -0.274 0.000 1.225 57 I CB 1.684 39.544 38.000 -0.234 0.000 1.366 57 I HN 0.425 nan 8.210 nan 0.000 0.466 58 L N 6.206 127.326 121.223 -0.171 0.000 2.276 58 L HA 0.562 4.902 4.340 0.000 0.000 0.286 58 L C 0.235 177.029 176.870 -0.127 0.000 1.024 58 L CA -0.238 54.529 54.840 -0.120 0.000 0.826 58 L CB 0.891 42.906 42.059 -0.073 0.000 1.211 58 L HN 0.681 nan 8.230 nan 0.000 0.422 59 A N 2.192 124.955 122.820 -0.095 0.000 2.380 59 A HA 1.024 5.344 4.320 0.000 0.000 0.315 59 A C 0.026 177.570 177.584 -0.066 0.000 1.101 59 A CA 0.124 52.105 52.037 -0.094 0.000 0.771 59 A CB 1.767 20.720 19.000 -0.079 0.000 1.287 59 A HN 0.899 nan 8.150 nan 0.000 0.436 60 G N 0.058 108.820 108.800 -0.064 0.000 2.369 60 G HA2 0.428 4.388 3.960 0.000 0.000 0.293 60 G HA3 0.428 4.388 3.960 0.000 0.000 0.293 60 G C -3.596 171.285 174.900 -0.031 0.000 1.301 60 G CA -0.661 44.419 45.100 -0.034 0.000 0.913 60 G HN 0.608 nan 8.290 nan 0.000 0.540 61 P HA 0.313 nan 4.420 nan 0.000 0.268 61 P C 0.736 178.019 177.300 -0.028 0.000 1.205 61 P CA 0.274 63.353 63.100 -0.035 0.000 0.771 61 P CB 0.897 32.604 31.700 0.011 0.000 0.858 62 S N 2.610 118.231 115.700 -0.131 0.000 2.572 62 S HA 0.078 4.548 4.470 0.000 0.000 0.267 62 S C 0.199 174.713 174.600 -0.144 0.000 1.361 62 S CA -0.226 57.808 58.200 -0.277 0.000 1.009 62 S CB -0.346 62.485 63.200 -0.615 0.000 0.888 62 S HN 0.485 nan 8.310 nan 0.000 0.553 63 K N -0.103 120.193 120.400 -0.173 0.000 3.192 63 K HA -0.119 4.201 4.320 0.000 0.000 0.278 63 K C 0.160 176.718 176.600 -0.070 0.000 1.164 63 K CA 0.867 57.062 56.287 -0.152 0.000 0.816 63 K CB -2.478 29.984 32.500 -0.064 0.000 1.256 63 K HN 0.560 nan 8.250 nan 0.000 0.497 64 S N -0.447 115.167 115.700 -0.142 0.000 2.568 64 S HA 0.279 4.749 4.470 0.000 0.000 0.232 64 S C 0.271 174.563 174.600 -0.513 0.000 0.975 64 S CA -0.268 57.730 58.200 -0.335 0.000 0.949 64 S CB -0.129 62.947 63.200 -0.207 0.000 0.829 64 S HN 0.429 nan 8.310 nan 0.000 0.479 65 F N 1.204 120.966 119.950 -0.313 0.000 2.988 65 F HA -0.291 4.236 4.527 0.000 0.000 0.287 65 F C 1.398 177.162 175.800 -0.060 0.000 0.781 65 F CA 0.385 58.280 58.000 -0.175 0.000 1.221 65 F CB -1.816 37.047 39.000 -0.227 0.000 1.392 65 F HN 0.173 nan 8.300 nan 0.000 0.425 66 K N 0.187 120.609 120.400 0.036 0.000 2.026 66 K HA -0.176 4.144 4.320 0.000 0.000 0.208 66 K C 1.995 178.727 176.600 0.220 0.000 1.048 66 K CA 1.873 58.207 56.287 0.078 0.000 0.929 66 K CB -0.325 32.178 32.500 0.005 0.000 0.713 66 K HN 0.498 nan 8.250 nan 0.000 0.439 67 S N 1.119 116.947 115.700 0.213 0.000 2.423 67 S HA -0.081 4.389 4.470 0.000 0.000 0.231 67 S C 1.674 176.403 174.600 0.214 0.000 1.014 67 S CA 0.920 59.296 58.200 0.294 0.000 0.965 67 S CB -0.366 63.014 63.200 0.301 0.000 0.785 67 S HN 0.272 nan 8.310 nan 0.000 0.495 68 N N 0.683 119.524 118.700 0.236 0.000 2.142 68 N HA -0.016 4.724 4.740 0.000 0.000 0.186 68 N C 1.488 177.096 175.510 0.163 0.000 1.023 68 N CA 1.275 54.453 53.050 0.214 0.000 0.852 68 N CB -0.282 38.439 38.487 0.390 0.000 0.998 68 N HN 0.470 nan 8.380 nan 0.000 0.424 69 F N 1.832 121.838 119.950 0.093 0.000 2.161 69 F HA -0.113 4.414 4.527 0.000 0.000 0.300 69 F C 2.255 178.078 175.800 0.038 0.000 1.089 69 F CA 1.631 59.665 58.000 0.057 0.000 1.282 69 F CB -0.409 38.630 39.000 0.064 0.000 1.010 69 F HN -0.073 nan 8.300 nan 0.000 0.485 70 G N 0.537 109.543 108.800 0.343 0.000 2.394 70 G HA2 -0.175 3.785 3.960 0.000 0.000 0.214 70 G HA3 -0.175 3.785 3.960 0.000 0.000 0.214 70 G C 1.698 176.545 174.900 -0.089 0.000 1.176 70 G CA 0.842 46.107 45.100 0.275 0.000 0.786 70 G HN 0.397 nan 8.290 nan 0.000 0.533 71 L N 0.757 121.808 121.223 -0.286 0.000 2.079 71 L HA -0.136 4.204 4.340 0.000 0.000 0.210 71 L C 3.143 179.834 176.870 -0.299 0.000 1.081 71 L CA 1.612 56.165 54.840 -0.478 0.000 0.752 71 L CB -0.951 40.818 42.059 -0.483 0.000 0.896 71 L HN 0.196 nan 8.230 nan 0.000 0.433 72 T N -0.213 114.202 114.554 -0.231 0.000 2.720 72 T HA -0.213 4.137 4.350 0.000 0.000 0.268 72 T C 1.914 176.480 174.700 -0.222 0.000 1.037 72 T CA 1.548 63.511 62.100 -0.228 0.000 1.144 72 T CB -0.174 68.526 68.868 -0.279 0.000 0.864 72 T HN 0.280 nan 8.240 nan 0.000 0.444 73 M N 0.466 119.927 119.600 -0.233 0.000 2.156 73 M HA -0.029 4.451 4.480 0.000 0.000 0.264 73 M C 2.464 178.707 176.300 -0.096 0.000 1.067 73 M CA 1.029 56.238 55.300 -0.153 0.000 1.131 73 M CB -0.563 31.964 32.600 -0.122 0.000 1.368 73 M HN 0.059 nan 8.290 nan 0.000 0.416 74 V N -0.356 119.463 119.914 -0.158 0.000 2.469 74 V HA -0.252 3.868 4.120 0.000 0.000 0.251 74 V C 2.509 178.554 176.094 -0.081 0.000 1.064 74 V CA 2.143 64.354 62.300 -0.149 0.000 1.066 74 V CB -0.660 30.962 31.823 -0.334 0.000 0.667 74 V HN 0.528 nan 8.190 nan 0.000 0.461 75 S N -0.472 115.148 115.700 -0.132 0.000 2.377 75 S HA -0.144 4.326 4.470 0.000 0.000 0.223 75 S C 2.215 176.775 174.600 -0.068 0.000 1.030 75 S CA 1.680 59.816 58.200 -0.108 0.000 0.970 75 S CB -0.204 62.914 63.200 -0.136 0.000 0.830 75 S HN 0.616 nan 8.310 nan 0.000 0.473 76 S N 0.196 115.853 115.700 -0.071 0.000 2.382 76 S HA -0.084 4.386 4.470 0.000 0.000 0.228 76 S C 1.502 176.082 174.600 -0.033 0.000 1.027 76 S CA 1.339 59.497 58.200 -0.069 0.000 0.991 76 S CB -0.606 62.545 63.200 -0.082 0.000 0.823 76 S HN 0.728 nan 8.310 nan 0.000 0.469 77 Y N 1.880 122.138 120.300 -0.071 0.000 2.163 77 Y HA -0.047 4.503 4.550 0.000 0.000 0.288 77 Y C 2.203 178.131 175.900 0.047 0.000 1.136 77 Y CA 1.481 59.589 58.100 0.014 0.000 1.147 77 Y CB -0.316 38.169 38.460 0.040 0.000 0.987 77 Y HN 0.148 nan 8.280 nan 0.000 0.509 78 M N -0.686 119.003 119.600 0.148 0.000 2.296 78 M HA -0.147 4.333 4.480 0.000 0.000 0.265 78 M C 2.238 178.513 176.300 -0.042 0.000 1.064 78 M CA 1.497 56.836 55.300 0.065 0.000 1.109 78 M CB -0.147 32.491 32.600 0.063 0.000 1.396 78 M HN 0.118 nan 8.290 nan 0.000 0.430 79 R N 0.412 120.860 120.500 -0.087 0.000 2.057 79 R HA -0.157 4.183 4.340 0.000 0.000 0.229 79 R C 2.209 178.390 176.300 -0.197 0.000 1.136 79 R CA 1.631 57.661 56.100 -0.118 0.000 0.952 79 R CB -0.214 30.021 30.300 -0.109 0.000 0.848 79 R HN 0.333 nan 8.270 nan 0.000 0.430 80 Q N -0.845 118.763 119.800 -0.320 0.000 2.181 80 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 80 Q C -0.432 175.140 176.000 -0.714 0.000 0.980 80 Q CA 1.421 56.886 55.803 -0.564 0.000 0.862 80 Q CB 0.154 28.432 28.738 -0.766 0.000 0.905 80 Q HN 0.462 nan 8.270 nan 0.000 0.429 81 Y N -0.586 119.555 120.300 -0.265 0.000 2.863 81 Y HA 0.331 4.882 4.550 0.000 0.000 0.348 81 Y C -1.960 173.859 175.900 -0.135 0.000 1.028 81 Y CA -2.652 55.309 58.100 -0.232 0.000 1.213 81 Y CB 1.279 39.517 38.460 -0.370 0.000 1.120 81 Y HN 0.168 nan 8.280 nan 0.000 0.598 82 P HA -0.173 nan 4.420 nan 0.000 0.226 82 P C 1.031 178.350 177.300 0.031 0.000 1.146 82 P CA 1.314 64.417 63.100 0.005 0.000 0.773 82 P CB 0.439 32.133 31.700 -0.010 0.000 0.772 83 D N -0.158 120.275 120.400 0.056 0.000 2.117 83 D HA -0.048 4.592 4.640 0.000 0.000 0.198 83 D C 0.861 177.195 176.300 0.057 0.000 0.982 83 D CA 0.539 54.569 54.000 0.051 0.000 0.828 83 D CB -0.533 40.301 40.800 0.057 0.000 0.967 83 D HN 0.020 nan 8.370 nan 0.000 0.464 84 A N -0.012 122.862 122.820 0.089 0.000 2.406 84 A HA 0.441 4.761 4.320 0.000 0.000 0.243 84 A C 0.131 177.786 177.584 0.118 0.000 1.082 84 A CA -0.022 52.100 52.037 0.141 0.000 0.786 84 A CB 0.500 19.666 19.000 0.277 0.000 1.029 84 A HN 0.257 nan 8.150 nan 0.000 0.495 85 V N -1.226 118.759 119.914 0.119 0.000 2.864 85 V HA 0.691 4.811 4.120 0.000 0.000 0.314 85 V C -0.170 175.968 176.094 0.073 0.000 1.073 85 V CA -0.992 61.354 62.300 0.078 0.000 0.956 85 V CB 0.927 32.781 31.823 0.052 0.000 1.023 85 V HN 1.229 nan 8.190 nan 0.000 0.435 86 C N 4.944 124.272 119.300 0.046 0.000 2.329 86 C HA 0.715 5.175 4.460 0.000 0.000 0.329 86 C C -0.114 174.901 174.990 0.043 0.000 1.275 86 C CA -0.563 58.474 59.018 0.031 0.000 1.726 86 C CB -0.401 27.336 27.740 -0.005 0.000 2.291 86 C HN 0.956 nan 8.230 nan 0.000 0.514 87 L N 6.628 127.874 121.223 0.039 0.000 2.255 87 L HA 0.401 4.741 4.340 0.000 0.000 0.289 87 L C -0.408 176.445 176.870 -0.028 0.000 1.046 87 L CA -0.253 54.558 54.840 -0.048 0.000 0.816 87 L CB 0.548 42.608 42.059 0.002 0.000 1.197 87 L HN 0.600 nan 8.230 nan 0.000 0.427 88 F N 4.782 124.561 119.950 -0.285 0.000 2.361 88 F HA 0.425 4.952 4.527 0.000 0.000 0.364 88 F C -0.938 174.665 175.800 -0.330 0.000 1.117 88 F CA -1.217 56.718 58.000 -0.109 0.000 1.071 88 F CB 0.415 39.474 39.000 0.097 0.000 1.188 88 F HN 0.174 nan 8.300 nan 0.000 0.464 89 Y N 4.144 124.447 120.300 0.004 0.000 2.335 89 Y HA 0.366 4.916 4.550 0.000 0.000 0.339 89 Y C -0.209 175.427 175.900 -0.439 0.000 0.987 89 Y CA -0.671 57.276 58.100 -0.255 0.000 1.140 89 Y CB 1.100 39.486 38.460 -0.124 0.000 1.173 89 Y HN 0.478 nan 8.280 nan 0.000 0.486 90 D N 0.939 121.016 120.400 -0.538 0.000 2.505 90 D HA 0.246 4.886 4.640 0.000 0.000 0.250 90 D C 0.116 176.042 176.300 -0.624 0.000 1.164 90 D CA -0.430 53.154 54.000 -0.693 0.000 0.870 90 D CB 1.330 41.544 40.800 -0.978 0.000 1.160 90 D HN 0.426 nan 8.370 nan 0.000 0.549 91 S N 2.562 117.946 115.700 -0.527 0.000 2.540 91 S HA 0.112 4.582 4.470 0.000 0.000 0.222 91 S C 0.877 175.067 174.600 -0.683 0.000 1.008 91 S CA -0.300 57.573 58.200 -0.546 0.000 0.939 91 S CB 0.217 63.298 63.200 -0.198 0.000 0.865 91 S HN 0.387 nan 8.310 nan 0.000 0.499 92 E N 1.097 120.942 120.200 -0.591 0.000 2.251 92 E HA 0.210 4.560 4.350 0.000 0.000 0.194 92 E C -0.230 176.270 176.600 -0.168 0.000 0.964 92 E CA 0.167 56.414 56.400 -0.254 0.000 0.868 92 E CB -0.407 29.303 29.700 0.017 0.000 0.828 92 E HN 0.627 nan 8.360 nan 0.000 0.481 93 F N -0.081 119.968 119.950 0.164 0.000 3.091 93 F HA -0.207 4.320 4.527 0.000 0.000 0.288 93 F C 1.280 177.190 175.800 0.183 0.000 0.907 93 F CA 0.369 58.471 58.000 0.170 0.000 1.028 93 F CB -1.948 37.121 39.000 0.115 0.000 1.022 93 F HN 0.181 nan 8.300 nan 0.000 0.665 94 G N -0.336 108.644 108.800 0.300 0.000 2.833 94 G HA2 0.416 4.376 3.960 0.000 0.000 0.210 94 G HA3 0.416 4.376 3.960 0.000 0.000 0.210 94 G C 0.387 175.519 174.900 0.387 0.000 1.139 94 G CA 0.040 45.317 45.100 0.295 0.000 0.771 94 G HN 0.356 nan 8.290 nan 0.000 0.535 95 I N 3.054 123.858 120.570 0.390 0.000 2.337 95 I HA 0.251 4.422 4.170 0.000 0.000 0.285 95 I C 0.376 176.656 176.117 0.273 0.000 1.041 95 I CA -0.513 60.969 61.300 0.303 0.000 1.199 95 I CB 1.401 39.444 38.000 0.072 0.000 1.370 95 I HN 0.003 nan 8.210 nan 0.000 0.470 96 T N 2.537 117.239 114.554 0.247 0.000 2.912 96 T HA 0.392 4.742 4.350 0.000 0.000 0.280 96 T C -1.865 172.888 174.700 0.088 0.000 0.989 96 T CA -1.926 60.264 62.100 0.151 0.000 0.995 96 T CB 1.518 70.472 68.868 0.143 0.000 1.077 96 T HN 0.140 nan 8.240 nan 0.000 0.531 97 P HA -0.200 nan 4.420 nan 0.000 0.217 97 P C 1.743 179.067 177.300 0.040 0.000 1.162 97 P CA 2.111 65.224 63.100 0.021 0.000 0.901 97 P CB -0.416 31.293 31.700 0.015 0.000 0.793 98 A N -1.702 121.157 122.820 0.065 0.000 1.908 98 A HA -0.255 4.065 4.320 0.000 0.000 0.218 98 A C 2.386 180.052 177.584 0.137 0.000 1.181 98 A CA 1.633 53.715 52.037 0.076 0.000 0.627 98 A CB -1.935 17.101 19.000 0.061 0.000 0.818 98 A HN 0.265 nan 8.150 nan 0.000 0.445 99 Y N 0.133 120.429 120.300 -0.007 0.000 2.145 99 Y HA -0.194 4.357 4.550 0.000 0.000 0.286 99 Y C 2.147 178.017 175.900 -0.049 0.000 1.145 99 Y CA 1.180 59.272 58.100 -0.014 0.000 1.148 99 Y CB -0.148 38.313 38.460 0.002 0.000 0.981 99 Y HN 0.236 nan 8.280 nan 0.000 0.507 100 L N 0.168 121.383 121.223 -0.013 0.000 1.990 100 L HA -0.317 4.023 4.340 0.000 0.000 0.213 100 L C 2.673 179.501 176.870 -0.070 0.000 1.072 100 L CA 1.623 56.371 54.840 -0.154 0.000 0.755 100 L CB -0.618 41.343 42.059 -0.165 0.000 0.889 100 L HN 0.218 nan 8.230 nan 0.000 0.432 101 R N -0.307 120.187 120.500 -0.011 0.000 2.105 101 R HA -0.175 4.165 4.340 0.000 0.000 0.239 101 R C 2.563 178.872 176.300 0.015 0.000 1.135 101 R CA 1.754 57.852 56.100 -0.003 0.000 0.967 101 R CB -0.417 29.889 30.300 0.009 0.000 0.861 101 R HN 0.475 nan 8.270 nan 0.000 0.442 102 S N -0.202 115.535 115.700 0.061 0.000 2.453 102 S HA -0.051 4.419 4.470 0.000 0.000 0.231 102 S C 1.705 176.344 174.600 0.064 0.000 1.005 102 S CA 0.765 59.009 58.200 0.074 0.000 0.949 102 S CB 0.155 63.421 63.200 0.110 0.000 0.774 102 S HN 0.115 nan 8.310 nan 0.000 0.510 103 M N 0.723 120.347 119.600 0.040 0.000 2.495 103 M HA 0.312 4.792 4.480 0.000 0.000 0.237 103 M C 1.628 177.886 176.300 -0.070 0.000 1.131 103 M CA 0.645 55.931 55.300 -0.023 0.000 1.032 103 M CB -0.741 31.796 32.600 -0.105 0.000 1.513 103 M HN 0.643 nan 8.290 nan 0.000 0.488 104 G N 0.730 109.496 108.800 -0.056 0.000 2.141 104 G HA2 -0.176 3.784 3.960 0.000 0.000 0.242 104 G HA3 -0.176 3.784 3.960 0.000 0.000 0.242 104 G C 0.005 174.857 174.900 -0.080 0.000 0.982 104 G CA 0.008 45.072 45.100 -0.060 0.000 0.662 104 G HN 0.326 nan 8.290 nan 0.000 0.527 105 V N 1.270 121.119 119.914 -0.108 0.000 2.465 105 V HA 0.475 4.595 4.120 0.000 0.000 0.279 105 V C 0.333 176.377 176.094 -0.083 0.000 1.045 105 V CA -0.513 61.717 62.300 -0.118 0.000 0.938 105 V CB 1.791 33.495 31.823 -0.198 0.000 0.986 105 V HN 0.366 nan 8.190 nan 0.000 0.467 106 D N 7.192 127.558 120.400 -0.057 0.000 2.338 106 D HA 0.208 4.848 4.640 0.000 0.000 0.255 106 D C -1.495 174.784 176.300 -0.034 0.000 1.237 106 D CA -2.086 51.892 54.000 -0.036 0.000 0.883 106 D CB 1.847 42.634 40.800 -0.022 0.000 1.087 106 D HN 0.213 nan 8.370 nan 0.000 0.485 107 P HA -0.134 nan 4.420 nan 0.000 0.219 107 P C 0.987 178.289 177.300 0.003 0.000 1.146 107 P CA 0.784 63.873 63.100 -0.019 0.000 0.808 107 P CB 0.335 32.028 31.700 -0.011 0.000 0.779 108 E N -0.189 120.013 120.200 0.003 0.000 2.265 108 E HA -0.116 4.234 4.350 0.000 0.000 0.196 108 E C 1.416 178.026 176.600 0.017 0.000 0.996 108 E CA 0.774 57.181 56.400 0.011 0.000 0.832 108 E CB -0.254 29.451 29.700 0.008 0.000 0.756 108 E HN 0.131 nan 8.360 nan 0.000 0.491 109 R N -0.344 120.164 120.500 0.013 0.000 2.466 109 R HA 0.200 4.540 4.340 0.000 0.000 0.279 109 R C -0.760 175.556 176.300 0.026 0.000 0.976 109 R CA -0.069 56.043 56.100 0.020 0.000 1.081 109 R CB 1.109 31.420 30.300 0.018 0.000 1.215 109 R HN -0.061 nan 8.270 nan 0.000 0.546 110 V N 2.800 122.735 119.914 0.034 0.000 2.409 110 V HA 0.327 4.447 4.120 0.000 0.000 0.291 110 V C 0.063 176.213 176.094 0.094 0.000 1.020 110 V CA -0.748 61.588 62.300 0.061 0.000 0.848 110 V CB 2.284 34.142 31.823 0.058 0.000 0.990 110 V HN 0.118 nan 8.190 nan 0.000 0.430 111 I N 4.272 124.889 120.570 0.079 0.000 2.301 111 I HA 0.294 4.464 4.170 0.000 0.000 0.292 111 I C -0.085 176.072 176.117 0.067 0.000 1.046 111 I CA -0.230 61.102 61.300 0.053 0.000 1.282 111 I CB 0.681 38.677 38.000 -0.007 0.000 1.409 111 I HN 0.694 nan 8.210 nan 0.000 0.484 112 H N 5.542 124.605 119.070 -0.011 0.000 2.552 112 H HA 0.394 4.950 4.556 0.000 0.000 0.311 112 H C -0.768 174.467 175.328 -0.155 0.000 1.071 112 H CA -0.067 55.946 56.048 -0.058 0.000 1.307 112 H CB 0.858 30.639 29.762 0.032 0.000 1.416 112 H HN 0.512 nan 8.280 nan 0.000 0.464 113 T N 9.020 123.159 114.554 -0.692 0.000 2.893 113 T HA 0.256 4.606 4.350 0.000 0.000 0.324 113 T C -2.713 171.661 174.700 -0.543 0.000 1.082 113 T CA -1.551 60.241 62.100 -0.513 0.000 0.983 113 T CB 1.016 69.702 68.868 -0.302 0.000 1.005 113 T HN 0.513 nan 8.240 nan 0.000 0.475 114 P HA 0.199 nan 4.420 nan 0.000 0.265 114 P C -0.473 176.807 177.300 -0.034 0.000 1.193 114 P CA -0.341 62.685 63.100 -0.123 0.000 0.765 114 P CB 0.406 32.188 31.700 0.138 0.000 0.823 115 V N 0.925 120.823 119.914 -0.025 0.000 2.656 115 V HA 0.431 4.551 4.120 0.000 0.000 0.307 115 V C 0.423 176.536 176.094 0.031 0.000 1.051 115 V CA -0.478 61.825 62.300 0.005 0.000 0.893 115 V CB 2.001 33.816 31.823 -0.013 0.000 0.999 115 V HN 0.392 nan 8.190 nan 0.000 0.426 116 Q N 2.053 121.875 119.800 0.037 0.000 2.217 116 Q HA 0.368 4.708 4.340 0.000 0.000 0.217 116 Q C 0.450 176.456 176.000 0.010 0.000 0.844 116 Q CA 0.490 56.319 55.803 0.044 0.000 0.957 116 Q CB 1.245 30.014 28.738 0.052 0.000 1.127 116 Q HN 1.044 nan 8.270 nan 0.000 0.503 117 S N -2.040 113.654 115.700 -0.011 0.000 2.588 117 S HA 0.363 4.833 4.470 0.000 0.000 0.269 117 S C 0.322 174.895 174.600 -0.046 0.000 1.157 117 S CA -0.783 57.401 58.200 -0.026 0.000 0.824 117 S CB 0.540 63.726 63.200 -0.024 0.000 1.126 117 S HN 0.088 nan 8.310 nan 0.000 0.464 118 L N 0.975 122.164 121.223 -0.056 0.000 2.046 118 L HA -0.036 4.304 4.340 0.000 0.000 0.208 118 L C 2.864 179.688 176.870 -0.076 0.000 1.077 118 L CA 2.046 56.840 54.840 -0.076 0.000 0.747 118 L CB -0.614 41.392 42.059 -0.088 0.000 0.896 118 L HN 1.006 nan 8.230 nan 0.000 0.432 119 E N 0.296 120.459 120.200 -0.061 0.000 2.035 119 E HA -0.353 3.997 4.350 0.000 0.000 0.204 119 E C 2.232 178.799 176.600 -0.055 0.000 1.025 119 E CA 1.975 58.343 56.400 -0.053 0.000 0.835 119 E CB -0.207 29.469 29.700 -0.040 0.000 0.764 119 E HN 0.406 nan 8.360 nan 0.000 0.457 120 Q N -0.012 119.761 119.800 -0.045 0.000 2.077 120 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 120 Q C 2.471 178.433 176.000 -0.063 0.000 0.989 120 Q CA 1.771 57.550 55.803 -0.039 0.000 0.853 120 Q CB -0.222 28.504 28.738 -0.021 0.000 0.907 120 Q HN 0.416 nan 8.270 nan 0.000 0.418 121 L N 1.130 122.298 121.223 -0.091 0.000 2.042 121 L HA -0.206 4.134 4.340 0.000 0.000 0.210 121 L C 2.535 179.269 176.870 -0.226 0.000 1.076 121 L CA 1.905 56.637 54.840 -0.180 0.000 0.749 121 L CB -0.657 41.295 42.059 -0.178 0.000 0.893 121 L HN 0.150 nan 8.230 nan 0.000 0.432 122 R N -0.158 120.254 120.500 -0.147 0.000 2.080 122 R HA -0.192 4.148 4.340 0.000 0.000 0.236 122 R C 2.351 178.580 176.300 -0.117 0.000 1.137 122 R CA 2.367 58.392 56.100 -0.124 0.000 0.943 122 R CB -0.536 29.715 30.300 -0.082 0.000 0.846 122 R HN 0.497 nan 8.270 nan 0.000 0.431 123 I N 1.284 121.802 120.570 -0.087 0.000 2.091 123 I HA -0.346 3.824 4.170 0.000 0.000 0.239 123 I C 1.961 178.038 176.117 -0.066 0.000 1.061 123 I CA 1.784 63.047 61.300 -0.063 0.000 1.317 123 I CB -0.429 37.547 38.000 -0.040 0.000 1.031 123 I HN 0.245 nan 8.210 nan 0.000 0.401 124 D N 0.403 120.770 120.400 -0.056 0.000 2.097 124 D HA -0.180 4.460 4.640 0.000 0.000 0.195 124 D C 2.312 178.600 176.300 -0.019 0.000 0.989 124 D CA 1.404 55.410 54.000 0.009 0.000 0.827 124 D CB -0.279 40.603 40.800 0.135 0.000 0.966 124 D HN 0.333 nan 8.370 nan 0.000 0.456 125 M N 0.421 119.890 119.600 -0.217 0.000 2.073 125 M HA -0.169 4.311 4.480 0.000 0.000 0.258 125 M C 2.441 178.612 176.300 -0.214 0.000 1.070 125 M CA 1.144 56.298 55.300 -0.244 0.000 1.103 125 M CB -0.324 32.048 32.600 -0.380 0.000 1.321 125 M HN -0.104 nan 8.290 nan 0.000 0.405 126 V N 0.674 120.452 119.914 -0.227 0.000 2.332 126 V HA -0.310 3.810 4.120 0.000 0.000 0.248 126 V C 1.713 177.644 176.094 -0.271 0.000 1.055 126 V CA 2.235 64.351 62.300 -0.307 0.000 1.038 126 V CB -1.044 30.702 31.823 -0.128 0.000 0.651 126 V HN 0.536 nan 8.190 nan 0.000 0.450 127 N N -0.792 117.826 118.700 -0.136 0.000 2.166 127 N HA -0.219 4.521 4.740 0.000 0.000 0.186 127 N C 1.963 177.428 175.510 -0.074 0.000 1.019 127 N CA 1.271 54.272 53.050 -0.081 0.000 0.856 127 N CB -0.048 38.418 38.487 -0.034 0.000 0.993 127 N HN 0.588 nan 8.380 nan 0.000 0.426 128 Q N 0.021 119.785 119.800 -0.060 0.000 2.259 128 Q HA 0.130 4.470 4.340 0.000 0.000 0.201 128 Q C 2.031 177.995 176.000 -0.060 0.000 0.938 128 Q CA 0.256 56.051 55.803 -0.015 0.000 0.872 128 Q CB 0.257 29.042 28.738 0.079 0.000 0.971 128 Q HN 0.307 nan 8.270 nan 0.000 0.494 129 L N 1.016 122.143 121.223 -0.160 0.000 2.043 129 L HA -0.260 4.080 4.340 0.000 0.000 0.212 129 L C 2.068 178.760 176.870 -0.296 0.000 1.075 129 L CA 1.283 55.951 54.840 -0.286 0.000 0.752 129 L CB -0.378 41.291 42.059 -0.650 0.000 0.891 129 L HN 0.271 nan 8.230 nan 0.000 0.432 130 D N 0.090 120.289 120.400 -0.335 0.000 2.117 130 D HA -0.155 4.485 4.640 0.000 0.000 0.197 130 D C 2.064 178.352 176.300 -0.020 0.000 0.987 130 D CA 1.302 55.232 54.000 -0.118 0.000 0.829 130 D CB 0.097 40.851 40.800 -0.075 0.000 0.961 130 D HN 0.253 nan 8.370 nan 0.000 0.460 131 A N -0.297 122.503 122.820 -0.032 0.000 2.248 131 A HA 0.065 4.385 4.320 0.000 0.000 0.210 131 A C 1.015 178.605 177.584 0.011 0.000 1.174 131 A CA 0.182 52.218 52.037 -0.003 0.000 0.750 131 A CB -0.493 18.505 19.000 -0.004 0.000 0.780 131 A HN 0.286 nan 8.150 nan 0.000 0.478 132 I N 1.585 122.165 120.570 0.017 0.000 2.353 132 I HA 0.190 4.360 4.170 0.000 0.000 0.293 132 I C -0.221 175.920 176.117 0.039 0.000 0.992 132 I CA -0.690 60.628 61.300 0.030 0.000 1.268 132 I CB 1.289 39.313 38.000 0.040 0.000 1.387 132 I HN 0.263 nan 8.210 nan 0.000 0.478 133 E N 6.386 126.604 120.200 0.031 0.000 2.277 133 E HA 0.349 4.699 4.350 0.000 0.000 0.274 133 E C -0.295 176.322 176.600 0.028 0.000 1.022 133 E CA -0.955 55.462 56.400 0.030 0.000 0.853 133 E CB 1.220 30.932 29.700 0.021 0.000 1.086 133 E HN 0.386 nan 8.360 nan 0.000 0.397 134 R N 0.305 120.822 120.500 0.028 0.000 2.758 134 R HA 0.049 4.389 4.340 0.000 0.000 0.263 134 R C 1.134 177.439 176.300 0.008 0.000 1.010 134 R CA 1.655 57.769 56.100 0.023 0.000 1.114 134 R CB 0.064 30.377 30.300 0.021 0.000 0.985 134 R HN 0.946 nan 8.270 nan 0.000 0.439 135 G N 2.304 111.101 108.800 -0.004 0.000 2.363 135 G HA2 -0.298 3.662 3.960 0.000 0.000 0.238 135 G HA3 -0.298 3.662 3.960 0.000 0.000 0.238 135 G C -0.100 174.775 174.900 -0.041 0.000 1.062 135 G CA 0.351 45.436 45.100 -0.025 0.000 0.629 135 G HN 0.633 nan 8.290 nan 0.000 0.514 136 E N 1.862 122.051 120.200 -0.018 0.000 2.415 136 E HA 0.301 4.651 4.350 0.000 0.000 0.263 136 E C -0.034 176.554 176.600 -0.020 0.000 0.995 136 E CA 0.066 56.458 56.400 -0.014 0.000 0.915 136 E CB 0.439 30.146 29.700 0.010 0.000 0.951 136 E HN 0.124 nan 8.360 nan 0.000 0.449 137 K N 2.558 122.937 120.400 -0.036 0.000 2.258 137 K HA 0.382 4.702 4.320 0.000 0.000 0.284 137 K C -0.639 176.048 176.600 0.144 0.000 1.051 137 K CA -0.545 55.744 56.287 0.003 0.000 0.923 137 K CB 1.276 33.649 32.500 -0.212 0.000 1.046 137 K HN 0.173 nan 8.250 nan 0.000 0.474 138 V N 2.340 122.346 119.914 0.152 0.000 2.777 138 V HA 0.328 4.448 4.120 0.000 0.000 0.306 138 V C -0.992 174.999 176.094 -0.171 0.000 1.112 138 V CA -1.101 61.232 62.300 0.053 0.000 0.917 138 V CB 2.445 34.291 31.823 0.038 0.000 1.018 138 V HN 0.488 nan 8.190 nan 0.000 0.426 139 V N 5.787 125.567 119.914 -0.224 0.000 2.628 139 V HA 0.766 4.886 4.120 0.000 0.000 0.306 139 V C -0.762 175.254 176.094 -0.130 0.000 1.045 139 V CA -0.281 61.789 62.300 -0.383 0.000 0.905 139 V CB 2.223 33.703 31.823 -0.571 0.000 0.997 139 V HN 0.660 nan 8.190 nan 0.000 0.436 140 V N 7.125 126.969 119.914 -0.118 0.000 2.435 140 V HA 0.536 4.656 4.120 0.000 0.000 0.290 140 V C -0.581 175.581 176.094 0.114 0.000 1.030 140 V CA -0.461 61.867 62.300 0.046 0.000 0.881 140 V CB 1.404 33.263 31.823 0.059 0.000 0.983 140 V HN 0.791 nan 8.190 nan 0.000 0.445 141 F N 5.653 125.642 119.950 0.065 0.000 2.539 141 F HA 0.711 5.238 4.527 0.000 0.000 0.318 141 F C -0.650 175.292 175.800 0.237 0.000 1.135 141 F CA -0.635 57.404 58.000 0.064 0.000 0.915 141 F CB 1.313 40.290 39.000 -0.039 0.000 1.176 141 F HN 0.341 nan 8.300 nan 0.000 0.440 142 I N 5.336 125.634 120.570 -0.453 0.000 2.382 142 I HA 0.274 4.444 4.170 0.000 0.000 0.286 142 I C -1.386 174.414 176.117 -0.528 0.000 1.002 142 I CA -0.559 60.587 61.300 -0.258 0.000 1.135 142 I CB 1.584 39.517 38.000 -0.112 0.000 1.288 142 I HN 0.473 nan 8.210 nan 0.000 0.448 143 D N 4.754 124.983 120.400 -0.285 0.000 2.492 143 D HA 0.405 5.045 4.640 0.000 0.000 0.248 143 D C -0.098 176.133 176.300 -0.115 0.000 1.101 143 D CA -0.117 53.778 54.000 -0.176 0.000 0.840 143 D CB 1.575 42.451 40.800 0.127 0.000 1.209 143 D HN 0.533 nan 8.370 nan 0.000 0.524 144 S N 2.658 118.297 115.700 -0.101 0.000 2.666 144 S HA 0.391 4.861 4.470 0.000 0.000 0.279 144 S C 1.247 175.801 174.600 -0.076 0.000 1.149 144 S CA -0.645 57.473 58.200 -0.136 0.000 1.020 144 S CB 0.682 63.760 63.200 -0.204 0.000 1.127 144 S HN 0.461 nan 8.310 nan 0.000 0.537 145 L N -0.073 121.109 121.223 -0.067 0.000 2.202 145 L HA 0.259 4.599 4.340 0.000 0.000 0.205 145 L C 2.641 179.529 176.870 0.029 0.000 1.083 145 L CA 0.904 55.734 54.840 -0.015 0.000 0.790 145 L CB -0.873 41.197 42.059 0.019 0.000 0.942 145 L HN 0.928 nan 8.230 nan 0.000 0.452 146 G N 0.238 109.097 108.800 0.099 0.000 2.744 146 G HA2 -0.192 3.768 3.960 0.000 0.000 0.211 146 G HA3 -0.192 3.768 3.960 0.000 0.000 0.211 146 G C 0.894 175.915 174.900 0.202 0.000 1.143 146 G CA 0.547 45.789 45.100 0.237 0.000 0.788 146 G HN 0.671 nan 8.290 nan 0.000 0.534 147 N N -0.861 117.916 118.700 0.129 0.000 2.214 147 N HA 0.261 5.001 4.740 0.000 0.000 0.214 147 N C -0.026 175.482 175.510 -0.003 0.000 1.132 147 N CA -0.382 52.684 53.050 0.027 0.000 0.856 147 N CB 0.162 38.687 38.487 0.062 0.000 1.020 147 N HN 0.077 nan 8.380 nan 0.000 0.509 148 L N 1.771 122.991 121.223 -0.004 0.000 2.257 148 L HA 0.510 4.850 4.340 0.000 0.000 0.290 148 L C 0.484 177.335 176.870 -0.031 0.000 1.044 148 L CA -0.898 53.929 54.840 -0.020 0.000 0.810 148 L CB 1.295 43.335 42.059 -0.032 0.000 1.193 148 L HN 0.120 nan 8.230 nan 0.000 0.425 149 A N 2.999 125.801 122.820 -0.030 0.000 2.507 149 A HA 0.139 4.459 4.320 0.000 0.000 0.235 149 A C 1.382 178.943 177.584 -0.038 0.000 1.070 149 A CA 0.090 52.107 52.037 -0.033 0.000 0.768 149 A CB 0.393 19.377 19.000 -0.026 0.000 1.011 149 A HN 0.843 nan 8.150 nan 0.000 0.502 150 S N 1.198 116.874 115.700 -0.041 0.000 2.365 150 S HA 0.019 4.489 4.470 0.000 0.000 0.221 150 S C 1.353 175.929 174.600 -0.039 0.000 1.037 150 S CA 2.162 60.334 58.200 -0.046 0.000 1.060 150 S CB -0.356 62.818 63.200 -0.043 0.000 0.974 150 S HN 1.245 nan 8.310 nan 0.000 0.427 168 R N 1.224 121.700 120.500 -0.040 0.000 2.081 168 R HA 0.169 4.509 4.340 0.000 0.000 0.235 168 R C 2.533 178.792 176.300 -0.069 0.000 1.131 168 R CA 1.839 57.908 56.100 -0.051 0.000 0.960 168 R CB -0.468 29.809 30.300 -0.038 0.000 0.856 168 R HN 0.507 nan 8.270 nan 0.000 0.436 169 A N 0.905 123.693 122.820 -0.053 0.000 1.897 169 A HA -0.151 4.170 4.320 0.000 0.000 0.215 169 A C 2.026 179.559 177.584 -0.085 0.000 1.181 169 A CA 1.254 53.254 52.037 -0.063 0.000 0.620 169 A CB -0.385 18.601 19.000 -0.024 0.000 0.821 169 A HN 0.264 nan 8.150 nan 0.000 0.443 170 K N -0.611 119.752 120.400 -0.062 0.000 2.057 170 K HA -0.141 4.179 4.320 0.000 0.000 0.207 170 K C 1.958 178.503 176.600 -0.092 0.000 1.049 170 K CA 1.861 58.111 56.287 -0.062 0.000 0.931 170 K CB -0.359 32.117 32.500 -0.040 0.000 0.714 170 K HN 0.441 nan 8.250 nan 0.000 0.440 171 T N 1.557 116.053 114.554 -0.095 0.000 2.759 171 T HA -0.207 4.144 4.350 0.000 0.000 0.269 171 T C 1.679 176.270 174.700 -0.182 0.000 1.042 171 T CA 1.746 63.779 62.100 -0.112 0.000 1.140 171 T CB -0.164 68.647 68.868 -0.094 0.000 0.864 171 T HN 0.306 nan 8.240 nan 0.000 0.455 172 M N 1.271 120.727 119.600 -0.240 0.000 2.086 172 M HA -0.036 4.444 4.480 0.000 0.000 0.261 172 M C 2.169 178.084 176.300 -0.642 0.000 1.067 172 M CA 1.752 56.784 55.300 -0.447 0.000 1.116 172 M CB -0.221 32.136 32.600 -0.405 0.000 1.348 172 M HN -0.051 nan 8.290 nan 0.000 0.407 173 K N -0.534 119.638 120.400 -0.380 0.000 2.063 173 K HA -0.155 4.165 4.320 0.000 0.000 0.208 173 K C 1.850 178.374 176.600 -0.127 0.000 1.048 173 K CA 1.977 58.127 56.287 -0.228 0.000 0.928 173 K CB -0.211 32.242 32.500 -0.078 0.000 0.713 173 K HN 0.466 nan 8.250 nan 0.000 0.442 174 S N 1.794 117.425 115.700 -0.115 0.000 2.353 174 S HA -0.204 4.266 4.470 0.000 0.000 0.222 174 S C 1.893 176.460 174.600 -0.055 0.000 1.035 174 S CA 1.491 59.651 58.200 -0.065 0.000 1.025 174 S CB -0.435 62.725 63.200 -0.067 0.000 0.902 174 S HN 0.379 nan 8.310 nan 0.000 0.440 175 L N 0.399 121.550 121.223 -0.120 0.000 2.043 175 L HA -0.176 4.164 4.340 0.000 0.000 0.212 175 L C 2.115 179.044 176.870 0.100 0.000 1.075 175 L CA 1.685 56.488 54.840 -0.061 0.000 0.752 175 L CB -0.332 41.653 42.059 -0.122 0.000 0.891 175 L HN 0.180 nan 8.230 nan 0.000 0.432 176 F N 0.360 120.294 119.950 -0.026 0.000 2.102 176 F HA -0.142 4.385 4.527 0.000 0.000 0.298 176 F C 2.759 178.542 175.800 -0.028 0.000 1.105 176 F CA 1.230 59.224 58.000 -0.010 0.000 1.239 176 F CB -1.072 37.931 39.000 0.005 0.000 0.991 176 F HN 0.050 nan 8.300 nan 0.000 0.474 177 R N 0.057 120.662 120.500 0.176 0.000 2.120 177 R HA -0.116 4.224 4.340 0.000 0.000 0.234 177 R C 2.262 178.571 176.300 0.016 0.000 1.123 177 R CA 1.249 57.392 56.100 0.072 0.000 0.975 177 R CB -0.581 29.745 30.300 0.043 0.000 0.866 177 R HN 0.311 nan 8.270 nan 0.000 0.446 178 I N 0.445 121.028 120.570 0.021 0.000 2.252 178 I HA -0.226 3.944 4.170 0.000 0.000 0.245 178 I C 2.347 178.469 176.117 0.009 0.000 1.102 178 I CA 1.220 62.525 61.300 0.007 0.000 1.385 178 I CB -0.127 37.882 38.000 0.014 0.000 1.064 178 I HN 0.049 nan 8.210 nan 0.000 0.414 179 V N -2.439 117.458 119.914 -0.027 0.000 2.878 179 V HA -0.080 4.040 4.120 0.000 0.000 0.250 179 V C 2.444 178.205 176.094 -0.556 0.000 1.075 179 V CA 1.353 63.535 62.300 -0.196 0.000 1.096 179 V CB -1.292 30.382 31.823 -0.249 0.000 0.724 179 V HN 0.512 nan 8.190 nan 0.000 0.467 180 T N -1.498 112.866 114.554 -0.317 0.000 2.881 180 T HA 0.014 4.364 4.350 0.000 0.000 0.270 180 T C 0.057 174.632 174.700 -0.209 0.000 1.068 180 T CA 1.418 63.372 62.100 -0.244 0.000 1.131 180 T CB -1.637 67.240 68.868 0.014 0.000 0.871 180 T HN 0.508 nan 8.240 nan 0.000 0.479 181 P HA -0.020 nan 4.420 nan 0.000 0.218 181 P C 0.835 177.976 177.300 -0.265 0.000 1.149 181 P CA 0.947 63.902 63.100 -0.241 0.000 0.817 181 P CB -0.280 31.221 31.700 -0.332 0.000 0.785 182 Y N -1.358 118.784 120.300 -0.264 0.000 2.181 182 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 182 Y C 2.248 178.103 175.900 -0.074 0.000 1.146 182 Y CA 1.224 59.201 58.100 -0.204 0.000 1.164 182 Y CB -1.493 36.798 38.460 -0.282 0.000 0.982 182 Y HN -0.137 nan 8.280 nan 0.000 0.515 183 F N -0.211 119.815 119.950 0.127 0.000 2.161 183 F HA -0.237 4.290 4.527 0.000 0.000 0.300 183 F C 2.579 178.389 175.800 0.016 0.000 1.089 183 F CA 1.166 59.193 58.000 0.044 0.000 1.282 183 F CB -1.505 37.494 39.000 -0.002 0.000 1.010 183 F HN 0.061 nan 8.300 nan 0.000 0.485 184 S N -1.566 114.233 115.700 0.165 0.000 2.388 184 S HA -0.099 4.371 4.470 0.000 0.000 0.223 184 S C 2.005 176.638 174.600 0.055 0.000 1.034 184 S CA 1.199 59.451 58.200 0.087 0.000 0.963 184 S CB -1.083 62.142 63.200 0.043 0.000 0.827 184 S HN 0.286 nan 8.310 nan 0.000 0.481 185 T N 2.839 117.410 114.554 0.028 0.000 2.652 185 T HA -0.060 4.290 4.350 0.000 0.000 0.267 185 T C 1.536 176.268 174.700 0.052 0.000 1.039 185 T CA 1.520 63.630 62.100 0.016 0.000 1.153 185 T CB -0.317 68.534 68.868 -0.028 0.000 0.863 185 T HN 0.486 nan 8.240 nan 0.000 0.428 186 K N 1.225 121.682 120.400 0.096 0.000 2.444 186 K HA 0.125 4.445 4.320 0.000 0.000 0.193 186 K C 0.496 177.147 176.600 0.086 0.000 1.024 186 K CA -0.104 56.243 56.287 0.100 0.000 1.077 186 K CB -0.077 32.506 32.500 0.139 0.000 0.833 186 K HN 0.387 nan 8.250 nan 0.000 0.517 187 N N 1.709 120.461 118.700 0.087 0.000 2.714 187 N HA -0.177 4.563 4.740 0.000 0.000 0.253 187 N C -0.900 174.644 175.510 0.056 0.000 1.024 187 N CA 0.216 53.306 53.050 0.066 0.000 0.726 187 N CB -1.061 37.450 38.487 0.041 0.000 0.908 187 N HN 0.371 nan 8.380 nan 0.000 0.542 188 I N -2.346 118.263 120.570 0.065 0.000 2.646 188 I HA 0.753 4.923 4.170 0.000 0.000 0.299 188 I C -2.746 173.265 176.117 -0.177 0.000 1.036 188 I CA -2.277 59.001 61.300 -0.037 0.000 1.074 188 I CB 2.510 40.512 38.000 0.003 0.000 1.258 188 I HN -0.164 nan 8.210 nan 0.000 0.430 189 P HA 0.256 nan 4.420 nan 0.000 0.284 189 P C -1.339 175.638 177.300 -0.538 0.000 1.258 189 P CA -0.471 62.389 63.100 -0.399 0.000 0.824 189 P CB 1.753 33.255 31.700 -0.330 0.000 1.038 190 C N 4.139 123.059 119.300 -0.633 0.000 2.481 190 C HA 0.675 5.135 4.460 0.000 0.000 0.324 190 C C -0.812 173.950 174.990 -0.379 0.000 1.170 190 C CA -0.552 58.098 59.018 -0.613 0.000 1.361 190 C CB -0.595 26.453 27.740 -1.153 0.000 1.977 190 C HN 0.463 nan 8.230 nan 0.000 0.459 191 I N 5.517 125.966 120.570 -0.201 0.000 2.389 191 I HA 0.635 4.805 4.170 0.000 0.000 0.288 191 I C 0.274 176.281 176.117 -0.183 0.000 0.999 191 I CA -0.040 61.188 61.300 -0.119 0.000 1.129 191 I CB 1.660 39.714 38.000 0.090 0.000 1.288 191 I HN 0.835 nan 8.210 nan 0.000 0.444 192 A N 7.570 130.257 122.820 -0.222 0.000 2.356 192 A HA 0.783 5.103 4.320 0.000 0.000 0.310 192 A C -0.713 176.724 177.584 -0.245 0.000 1.075 192 A CA -0.540 51.347 52.037 -0.249 0.000 0.746 192 A CB 1.000 19.891 19.000 -0.181 0.000 1.221 192 A HN 0.508 nan 8.150 nan 0.000 0.443 193 I N 2.077 122.458 120.570 -0.315 0.000 2.365 193 I HA 0.313 4.483 4.170 0.000 0.000 0.291 193 I C -0.165 175.763 176.117 -0.315 0.000 1.004 193 I CA -0.412 60.698 61.300 -0.317 0.000 1.311 193 I CB 1.095 38.865 38.000 -0.384 0.000 1.401 193 I HN 0.711 nan 8.210 nan 0.000 0.491 194 N N 4.677 123.191 118.700 -0.310 0.000 2.540 194 N HA 0.279 5.019 4.740 0.000 0.000 0.275 194 N C -0.880 174.446 175.510 -0.306 0.000 1.053 194 N CA -0.500 52.400 53.050 -0.250 0.000 0.876 194 N CB 0.592 39.018 38.487 -0.103 0.000 1.284 194 N HN 0.456 nan 8.380 nan 0.000 0.518 195 H N 0.580 119.531 119.070 -0.197 0.000 2.652 195 H HA 0.227 4.783 4.556 0.000 0.000 0.349 195 H C 0.064 174.984 175.328 -0.681 0.000 1.099 195 H CA 0.042 55.841 56.048 -0.415 0.000 1.417 195 H CB 0.798 30.284 29.762 -0.461 0.000 1.457 195 H HN 0.289 nan 8.280 nan 0.000 0.568 196 T N 3.857 118.169 114.554 -0.403 0.000 2.771 196 T HA 0.209 4.559 4.350 0.000 0.000 0.291 196 T C -0.472 173.972 174.700 -0.426 0.000 0.954 196 T CA -0.460 61.441 62.100 -0.332 0.000 1.045 196 T CB 0.055 68.849 68.868 -0.124 0.000 0.917 196 T HN 0.344 nan 8.240 nan 0.000 0.484 213 G N 2.974 111.960 108.800 0.310 0.000 2.554 213 G HA2 0.379 4.339 3.960 0.000 0.000 0.238 213 G HA3 0.379 4.339 3.960 0.000 0.000 0.238 213 G C -0.973 174.064 174.900 0.228 0.000 1.259 213 G CA -0.748 44.503 45.100 0.252 0.000 0.843 213 G HN 0.072 nan 8.290 nan 0.000 0.582 214 P HA -0.168 nan 4.420 nan 0.000 0.218 214 P C 1.852 179.302 177.300 0.250 0.000 1.146 214 P CA 1.249 64.399 63.100 0.084 0.000 0.813 214 P CB 0.104 31.741 31.700 -0.106 0.000 0.778 215 M N -2.327 117.337 119.600 0.107 0.000 2.394 215 M HA -0.091 4.389 4.480 0.000 0.000 0.264 215 M C 1.665 177.862 176.300 -0.172 0.000 1.073 215 M CA 1.326 56.615 55.300 -0.019 0.000 1.111 215 M CB -1.079 31.393 32.600 -0.213 0.000 1.401 215 M HN -0.023 nan 8.290 nan 0.000 0.448 216 Y N 0.108 120.467 120.300 0.099 0.000 2.632 216 Y HA -0.013 4.537 4.550 0.000 0.000 0.301 216 Y C 2.060 178.007 175.900 0.079 0.000 1.172 216 Y CA 0.486 58.625 58.100 0.066 0.000 1.328 216 Y CB -0.589 37.900 38.460 0.049 0.000 1.016 216 Y HN 0.154 nan 8.280 nan 0.000 0.529 217 S N -0.690 115.151 115.700 0.235 0.000 2.557 217 S HA 0.429 4.899 4.470 0.000 0.000 0.223 217 S C 0.999 175.653 174.600 0.090 0.000 0.969 217 S CA -0.073 58.257 58.200 0.217 0.000 0.927 217 S CB -0.147 63.230 63.200 0.295 0.000 0.806 217 S HN 0.305 nan 8.310 nan 0.000 0.489 218 A N 1.273 124.063 122.820 -0.050 0.000 2.252 218 A HA 0.448 4.768 4.320 0.000 0.000 0.305 218 A C 0.586 178.099 177.584 -0.118 0.000 1.097 218 A CA -0.491 51.400 52.037 -0.243 0.000 0.849 218 A CB 0.435 19.224 19.000 -0.352 0.000 1.142 218 A HN 0.171 nan 8.150 nan 0.000 0.499 219 D N -0.401 119.921 120.400 -0.131 0.000 2.289 219 D HA 0.068 4.708 4.640 0.000 0.000 0.207 219 D C -0.309 175.926 176.300 -0.108 0.000 0.966 219 D CA 1.450 55.400 54.000 -0.083 0.000 0.868 219 D CB 0.261 41.024 40.800 -0.062 0.000 0.943 219 D HN 0.485 nan 8.370 nan 0.000 0.514 220 T N 0.282 114.724 114.554 -0.186 0.000 3.295 220 T HA 0.346 4.696 4.350 0.000 0.000 0.331 220 T C -0.743 173.766 174.700 -0.318 0.000 1.142 220 T CA -0.585 61.374 62.100 -0.235 0.000 1.078 220 T CB 2.819 71.487 68.868 -0.332 0.000 1.150 220 T HN -0.321 nan 8.240 nan 0.000 0.465 221 V N 3.805 123.587 119.914 -0.221 0.000 2.531 221 V HA 0.563 4.683 4.120 0.000 0.000 0.301 221 V C -0.973 175.132 176.094 0.019 0.000 1.034 221 V CA -0.840 61.350 62.300 -0.182 0.000 0.865 221 V CB 1.419 33.155 31.823 -0.145 0.000 0.995 221 V HN 0.899 nan 8.190 nan 0.000 0.424 222 F N 4.876 124.758 119.950 -0.114 0.000 2.426 222 F HA 0.565 5.092 4.527 0.000 0.000 0.348 222 F C 0.105 175.826 175.800 -0.132 0.000 1.124 222 F CA -1.038 56.887 58.000 -0.124 0.000 1.008 222 F CB 1.708 40.587 39.000 -0.201 0.000 1.139 222 F HN 0.251 nan 8.300 nan 0.000 0.452 223 I N 5.596 126.221 120.570 0.091 0.000 2.315 223 I HA 0.322 4.492 4.170 0.000 0.000 0.291 223 I C -0.086 176.029 176.117 -0.004 0.000 1.006 223 I CA -0.343 60.969 61.300 0.020 0.000 1.265 223 I CB 1.087 39.097 38.000 0.017 0.000 1.387 223 I HN 0.496 nan 8.210 nan 0.000 0.475 224 I N 5.477 126.032 120.570 -0.025 0.000 2.362 224 I HA 0.617 4.787 4.170 0.000 0.000 0.289 224 I C 0.537 176.686 176.117 0.053 0.000 0.994 224 I CA -0.259 61.025 61.300 -0.026 0.000 1.158 224 I CB 1.943 39.863 38.000 -0.134 0.000 1.315 224 I HN 0.671 nan 8.210 nan 0.000 0.451 225 G N 3.299 112.185 108.800 0.144 0.000 2.733 225 G HA2 0.682 4.642 3.960 0.000 0.000 0.288 225 G HA3 0.682 4.642 3.960 0.000 0.000 0.288 225 G C -0.856 174.258 174.900 0.358 0.000 1.373 225 G CA -0.631 44.594 45.100 0.209 0.000 0.895 225 G HN 0.599 nan 8.290 nan 0.000 0.479 226 K N -0.720 119.856 120.400 0.293 0.000 2.322 226 K HA 0.747 5.067 4.320 0.000 0.000 0.283 226 K C 0.752 177.390 176.600 0.064 0.000 1.042 226 K CA 0.553 56.923 56.287 0.138 0.000 0.958 226 K CB -0.189 32.349 32.500 0.064 0.000 0.984 226 K HN 1.341 nan 8.250 nan 0.000 0.473 240 F N 1.016 121.021 119.950 0.092 0.000 2.561 240 F HA 0.698 5.225 4.527 0.000 0.000 0.321 240 F C -0.122 175.794 175.800 0.194 0.000 1.065 240 F CA -0.994 57.079 58.000 0.122 0.000 0.934 240 F CB 1.844 40.907 39.000 0.104 0.000 1.215 240 F HN 0.255 nan 8.300 nan 0.000 0.471 241 V N 4.134 124.263 119.914 0.358 0.000 2.435 241 V HA 0.540 4.660 4.120 0.000 0.000 0.290 241 V C -1.149 175.007 176.094 0.104 0.000 1.030 241 V CA -0.757 61.693 62.300 0.250 0.000 0.881 241 V CB 1.620 33.583 31.823 0.233 0.000 0.983 241 V HN 0.695 nan 8.190 nan 0.000 0.445 242 L N 7.820 129.047 121.223 0.008 0.000 2.265 242 L HA 0.577 4.917 4.340 0.000 0.000 0.289 242 L C -0.211 176.609 176.870 -0.083 0.000 1.033 242 L CA -0.263 54.517 54.840 -0.101 0.000 0.814 242 L CB 0.710 42.619 42.059 -0.249 0.000 1.203 242 L HN 0.664 nan 8.230 nan 0.000 0.423 243 N N 4.825 123.495 118.700 -0.051 0.000 2.422 243 N HA 0.193 4.933 4.740 0.000 0.000 0.266 243 N C -0.795 174.740 175.510 0.043 0.000 1.007 243 N CA -0.509 52.531 53.050 -0.017 0.000 0.941 243 N CB 2.344 40.834 38.487 0.004 0.000 1.115 243 N HN 0.305 nan 8.380 nan 0.000 0.492 244 V N 2.929 122.894 119.914 0.084 0.000 2.387 244 V HA 0.012 4.132 4.120 0.000 0.000 0.260 244 V C 1.374 177.561 176.094 0.156 0.000 1.054 244 V CA 0.188 62.611 62.300 0.205 0.000 0.967 244 V CB 0.785 32.758 31.823 0.250 0.000 1.036 244 V HN 0.628 nan 8.190 nan 0.000 0.481 245 E N 3.399 123.686 120.200 0.145 0.000 2.166 245 E HA 0.126 4.476 4.350 0.000 0.000 0.192 245 E C 0.693 177.350 176.600 0.095 0.000 0.967 245 E CA 0.521 56.974 56.400 0.089 0.000 0.840 245 E CB 0.565 30.284 29.700 0.032 0.000 0.795 245 E HN 0.652 nan 8.360 nan 0.000 0.470 246 K N -0.301 120.146 120.400 0.080 0.000 2.523 246 K HA 0.387 4.707 4.320 0.000 0.000 0.257 246 K C -1.501 175.138 176.600 0.064 0.000 0.932 246 K CA -0.391 55.941 56.287 0.075 0.000 0.812 246 K CB 1.929 34.453 32.500 0.040 0.000 1.326 246 K HN -0.049 nan 8.250 nan 0.000 0.433 247 S N 2.075 117.819 115.700 0.073 0.000 2.558 247 S HA 0.311 4.781 4.470 0.000 0.000 0.277 247 S C -0.065 174.568 174.600 0.054 0.000 1.143 247 S CA -0.724 57.514 58.200 0.063 0.000 0.865 247 S CB 1.373 64.646 63.200 0.122 0.000 1.102 247 S HN 0.775 nan 8.310 nan 0.000 0.454 248 R N 1.083 121.604 120.500 0.034 0.000 2.193 248 R HA 0.021 4.361 4.340 0.000 0.000 0.213 248 R C 1.587 177.911 176.300 0.040 0.000 1.055 248 R CA 1.663 57.782 56.100 0.031 0.000 0.995 248 R CB -0.269 30.041 30.300 0.015 0.000 0.893 248 R HN 0.826 nan 8.270 nan 0.000 0.459 249 T N -3.175 111.411 114.554 0.052 0.000 2.987 249 T HA 0.146 4.496 4.350 0.000 0.000 0.248 249 T C 0.741 175.489 174.700 0.080 0.000 0.997 249 T CA -0.056 62.077 62.100 0.055 0.000 1.013 249 T CB 0.096 68.990 68.868 0.043 0.000 1.077 249 T HN 0.029 nan 8.240 nan 0.000 0.483 250 V N 0.400 120.381 119.914 0.112 0.000 2.815 250 V HA 0.665 4.785 4.120 0.000 0.000 0.314 250 V C -0.886 175.298 176.094 0.149 0.000 1.064 250 V CA -1.564 60.830 62.300 0.157 0.000 0.952 250 V CB 1.675 33.628 31.823 0.217 0.000 1.020 250 V HN 0.248 nan 8.190 nan 0.000 0.439 251 K N 2.718 123.207 120.400 0.149 0.000 2.448 251 K HA 0.195 4.515 4.320 0.000 0.000 0.278 251 K C 0.150 176.817 176.600 0.112 0.000 1.009 251 K CA 0.230 56.580 56.287 0.104 0.000 0.995 251 K CB 0.339 32.880 32.500 0.068 0.000 0.917 251 K HN 0.765 nan 8.250 nan 0.000 0.481 252 E N 2.353 122.606 120.200 0.089 0.000 2.418 252 E HA -0.068 4.282 4.350 0.000 0.000 0.261 252 E C 0.019 176.657 176.600 0.063 0.000 1.070 252 E CA -0.084 56.369 56.400 0.089 0.000 0.931 252 E CB 0.441 30.191 29.700 0.083 0.000 0.954 252 E HN 0.414 nan 8.360 nan 0.000 0.439 253 K N -0.800 119.636 120.400 0.059 0.000 3.547 253 K HA -0.147 4.173 4.320 0.000 0.000 0.309 253 K C -0.410 176.177 176.600 -0.022 0.000 1.324 253 K CA 0.653 56.953 56.287 0.022 0.000 0.988 253 K CB -2.200 30.309 32.500 0.014 0.000 1.261 253 K HN 0.467 nan 8.250 nan 0.000 0.444 254 S N 1.970 117.667 115.700 -0.005 0.000 2.549 254 S HA 0.123 4.593 4.470 0.000 0.000 0.286 254 S C 0.478 174.904 174.600 -0.291 0.000 1.314 254 S CA -0.017 58.108 58.200 -0.125 0.000 1.062 254 S CB 0.768 63.968 63.200 0.001 0.000 0.865 254 S HN 0.025 nan 8.310 nan 0.000 0.498 255 K N 2.585 122.677 120.400 -0.513 0.000 2.244 255 K HA 0.529 4.849 4.320 0.000 0.000 0.260 255 K C -1.109 174.924 176.600 -0.945 0.000 0.951 255 K CA -0.207 55.764 56.287 -0.527 0.000 0.826 255 K CB 1.291 33.538 32.500 -0.421 0.000 1.108 255 K HN 0.446 nan 8.250 nan 0.000 0.433 256 F N 1.341 121.016 119.950 -0.458 0.000 2.576 256 F HA 0.430 4.957 4.527 0.000 0.000 0.313 256 F C -0.306 175.248 175.800 -0.410 0.000 1.078 256 F CA -1.020 56.698 58.000 -0.469 0.000 0.921 256 F CB 1.255 40.026 39.000 -0.383 0.000 1.232 256 F HN 0.272 nan 8.300 nan 0.000 0.459 257 F N 3.954 123.979 119.950 0.126 0.000 2.415 257 F HA 0.506 5.034 4.527 0.000 0.000 0.348 257 F C -0.230 175.627 175.800 0.095 0.000 1.119 257 F CA -1.134 56.917 58.000 0.085 0.000 1.069 257 F CB 0.964 39.994 39.000 0.051 0.000 1.124 257 F HN 0.039 nan 8.300 nan 0.000 0.472 258 I N 3.564 124.339 120.570 0.342 0.000 2.382 258 I HA 0.236 4.407 4.170 0.000 0.000 0.286 258 I C -0.819 175.446 176.117 0.248 0.000 1.002 258 I CA -1.127 60.332 61.300 0.265 0.000 1.135 258 I CB 1.304 39.471 38.000 0.280 0.000 1.288 258 I HN 0.521 nan 8.210 nan 0.000 0.448 259 D N 5.784 126.273 120.400 0.149 0.000 2.198 259 D HA 0.575 5.215 4.640 0.000 0.000 0.247 259 D C -0.528 175.799 176.300 0.044 0.000 1.010 259 D CA -0.611 53.435 54.000 0.077 0.000 0.880 259 D CB 2.337 43.137 40.800 0.000 0.000 1.209 259 D HN 0.096 nan 8.370 nan 0.000 0.451 260 V N 0.556 120.463 119.914 -0.010 0.000 2.409 260 V HA 0.599 4.719 4.120 0.000 0.000 0.290 260 V C 0.681 176.701 176.094 -0.122 0.000 1.017 260 V CA -0.857 61.357 62.300 -0.143 0.000 0.841 260 V CB 0.628 32.190 31.823 -0.435 0.000 1.003 260 V HN 0.793 nan 8.190 nan 0.000 0.426 261 K N 2.003 122.352 120.400 -0.086 0.000 2.143 261 K HA 0.597 4.917 4.320 0.000 0.000 0.239 261 K C 1.310 177.889 176.600 -0.035 0.000 1.048 261 K CA 0.632 56.890 56.287 -0.048 0.000 0.867 261 K CB -0.257 32.230 32.500 -0.021 0.000 1.088 261 K HN 1.123 nan 8.250 nan 0.000 0.510 262 F N 0.016 119.960 119.950 -0.011 0.000 2.269 262 F HA 0.028 4.555 4.527 0.000 0.000 0.301 262 F C 2.296 178.114 175.800 0.030 0.000 1.082 262 F CA 2.320 60.327 58.000 0.012 0.000 1.360 262 F CB -1.467 37.538 39.000 0.008 0.000 1.041 262 F HN 0.827 nan 8.300 nan 0.000 0.512 263 D N -0.972 119.441 120.400 0.021 0.000 2.319 263 D HA 0.359 4.999 4.640 0.000 0.000 0.230 263 D C 1.986 178.315 176.300 0.048 0.000 1.094 263 D CA 0.603 54.622 54.000 0.033 0.000 0.856 263 D CB -1.214 39.599 40.800 0.023 0.000 0.915 263 D HN 1.625 nan 8.370 nan 0.000 0.517 264 G N -0.607 108.224 108.800 0.051 0.000 2.189 264 G HA2 -0.027 3.933 3.960 0.000 0.000 0.267 264 G HA3 -0.027 3.933 3.960 0.000 0.000 0.267 264 G C 1.024 175.908 174.900 -0.027 0.000 0.975 264 G CA 0.384 45.524 45.100 0.068 0.000 0.644 264 G HN 1.492 nan 8.290 nan 0.000 0.537 265 G N 0.490 109.273 108.800 -0.029 0.000 2.255 265 G HA2 0.440 4.400 3.960 0.000 0.000 0.267 265 G HA3 0.440 4.400 3.960 0.000 0.000 0.267 265 G C 0.515 175.374 174.900 -0.070 0.000 1.177 265 G CA -0.021 45.062 45.100 -0.029 0.000 1.027 265 G HN 0.878 nan 8.290 nan 0.000 0.437 266 I N 2.094 122.630 120.570 -0.056 0.000 2.532 266 I HA 0.011 4.181 4.170 0.000 0.000 0.302 266 I C 0.764 176.867 176.117 -0.023 0.000 1.176 266 I CA -1.083 60.189 61.300 -0.046 0.000 1.975 266 I CB -0.533 37.454 38.000 -0.022 0.000 1.536 266 I HN 0.249 nan 8.210 nan 0.000 0.919 267 D N 6.502 126.901 120.400 -0.003 0.000 2.662 267 D HA -0.058 4.582 4.640 0.000 0.000 0.237 267 D C -1.379 174.910 176.300 -0.019 0.000 1.154 267 D CA -1.207 52.809 54.000 0.028 0.000 0.861 267 D CB 1.072 41.911 40.800 0.065 0.000 1.146 267 D HN 0.214 nan 8.370 nan 0.000 0.518 268 P HA -0.043 nan 4.420 nan 0.000 0.237 268 P C 0.223 177.279 177.300 -0.408 0.000 1.178 268 P CA 0.774 63.712 63.100 -0.269 0.000 0.766 268 P CB -0.015 31.462 31.700 -0.371 0.000 0.876 269 Y N -1.203 119.073 120.300 -0.040 0.000 2.457 269 Y HA 0.212 4.762 4.550 0.000 0.000 0.263 269 Y C 0.981 176.835 175.900 -0.075 0.000 1.164 269 Y CA -0.348 57.697 58.100 -0.092 0.000 1.274 269 Y CB -0.396 38.060 38.460 -0.006 0.000 1.097 269 Y HN -0.256 nan 8.280 nan 0.000 0.523 270 S N 0.972 116.712 115.700 0.066 0.000 2.931 270 S HA 0.093 4.563 4.470 0.000 0.000 0.342 270 S C 1.428 176.075 174.600 0.079 0.000 1.220 270 S CA 1.248 59.495 58.200 0.078 0.000 1.045 270 S CB -0.338 62.907 63.200 0.075 0.000 0.758 270 S HN 0.904 nan 8.310 nan 0.000 0.508 271 G N 2.794 111.675 108.800 0.136 0.000 2.245 271 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 271 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 271 G C 0.741 175.725 174.900 0.139 0.000 0.985 271 G CA 0.514 45.737 45.100 0.205 0.000 0.625 271 G HN 0.620 nan 8.290 nan 0.000 0.536 272 L N -0.644 120.582 121.223 0.005 0.000 2.083 272 L HA 0.026 4.366 4.340 0.000 0.000 0.209 272 L C 2.766 179.721 176.870 0.142 0.000 1.083 272 L CA 1.470 56.208 54.840 -0.170 0.000 0.752 272 L CB -0.394 41.125 42.059 -0.900 0.000 0.899 272 L HN 0.355 nan 8.230 nan 0.000 0.433 273 L N -0.247 121.151 121.223 0.293 0.000 2.027 273 L HA -0.204 4.136 4.340 0.000 0.000 0.206 273 L C 2.151 179.177 176.870 0.261 0.000 1.074 273 L CA 1.847 56.908 54.840 0.368 0.000 0.745 273 L CB -0.622 41.497 42.059 0.100 0.000 0.898 273 L HN 0.202 nan 8.230 nan 0.000 0.433 274 D N -0.798 119.733 120.400 0.218 0.000 2.084 274 D HA -0.268 4.372 4.640 0.000 0.000 0.194 274 D C 2.184 178.644 176.300 0.267 0.000 0.990 274 D CA 1.825 55.968 54.000 0.238 0.000 0.826 274 D CB -0.191 40.798 40.800 0.315 0.000 0.971 274 D HN 0.401 nan 8.370 nan 0.000 0.453 275 M N 0.792 120.559 119.600 0.278 0.000 2.080 275 M HA -0.197 4.283 4.480 0.000 0.000 0.260 275 M C 2.088 178.608 176.300 0.367 0.000 1.068 275 M CA 1.850 57.322 55.300 0.287 0.000 1.109 275 M CB 0.017 32.773 32.600 0.260 0.000 1.342 275 M HN -0.024 nan 8.290 nan 0.000 0.405 276 A N 0.281 123.389 122.820 0.481 0.000 1.972 276 A HA -0.122 4.198 4.320 0.000 0.000 0.219 276 A C 2.014 179.850 177.584 0.420 0.000 1.169 276 A CA 1.256 53.654 52.037 0.603 0.000 0.635 276 A CB -0.856 18.565 19.000 0.703 0.000 0.810 276 A HN 0.608 nan 8.150 nan 0.000 0.446 277 L N -0.663 120.754 121.223 0.323 0.000 2.056 277 L HA -0.149 4.191 4.340 0.000 0.000 0.207 277 L C 2.680 179.672 176.870 0.203 0.000 1.078 277 L CA 1.157 56.142 54.840 0.242 0.000 0.749 277 L CB -0.419 41.774 42.059 0.224 0.000 0.901 277 L HN 0.384 nan 8.230 nan 0.000 0.433 278 E N 0.291 120.615 120.200 0.206 0.000 2.058 278 E HA -0.224 4.126 4.350 0.000 0.000 0.194 278 E C 2.167 178.863 176.600 0.159 0.000 0.997 278 E CA 1.339 57.834 56.400 0.158 0.000 0.801 278 E CB -0.323 29.466 29.700 0.148 0.000 0.746 278 E HN 0.499 nan 8.360 nan 0.000 0.450 279 L N -0.367 121.003 121.223 0.245 0.000 2.552 279 L HA 0.075 4.415 4.340 0.000 0.000 0.227 279 L C 1.515 178.543 176.870 0.263 0.000 1.146 279 L CA 0.530 55.547 54.840 0.294 0.000 0.858 279 L CB -0.318 42.005 42.059 0.441 0.000 0.969 279 L HN 0.269 nan 8.230 nan 0.000 0.451 280 G N -0.699 108.207 108.800 0.177 0.000 2.159 280 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 280 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 280 G C 0.526 175.345 174.900 -0.135 0.000 0.977 280 G CA 0.240 45.337 45.100 -0.005 0.000 0.652 280 G HN 0.343 nan 8.290 nan 0.000 0.531 281 F N -0.040 119.993 119.950 0.138 0.000 2.664 281 F HA 0.401 4.928 4.527 0.000 0.000 0.296 281 F C 1.325 177.060 175.800 -0.108 0.000 1.125 281 F CA 0.474 58.484 58.000 0.016 0.000 1.444 281 F CB 0.670 39.741 39.000 0.119 0.000 1.114 281 F HN 0.108 nan 8.300 nan 0.000 0.576 282 V N 1.221 121.231 119.914 0.160 0.000 2.628 282 V HA 0.571 4.691 4.120 0.000 0.000 0.306 282 V C -0.168 176.013 176.094 0.145 0.000 1.045 282 V CA -1.088 61.281 62.300 0.115 0.000 0.905 282 V CB 1.945 33.880 31.823 0.187 0.000 0.997 282 V HN -0.114 nan 8.190 nan 0.000 0.436 283 V N 1.811 121.808 119.914 0.139 0.000 3.155 283 V HA 0.727 4.847 4.120 0.000 0.000 0.313 283 V C -0.776 175.427 176.094 0.181 0.000 1.162 283 V CA -1.123 61.258 62.300 0.135 0.000 1.048 283 V CB 2.318 34.177 31.823 0.061 0.000 1.092 283 V HN 0.786 nan 8.190 nan 0.000 0.447 284 K N 1.834 122.296 120.400 0.102 0.000 2.464 284 K HA 0.458 4.778 4.320 0.000 0.000 0.252 284 K C -2.230 174.377 176.600 0.011 0.000 1.000 284 K CA -1.416 54.871 56.287 -0.000 0.000 0.951 284 K CB 1.808 34.263 32.500 -0.075 0.000 1.183 284 K HN 0.516 nan 8.250 nan 0.000 0.445 285 P HA -0.221 nan 4.420 nan 0.000 0.213 285 P C 0.262 177.575 177.300 0.022 0.000 1.170 285 P CA 1.518 64.632 63.100 0.023 0.000 0.898 285 P CB 0.296 32.004 31.700 0.014 0.000 0.787 286 K N -0.810 119.627 120.400 0.062 0.000 2.279 286 K HA 0.363 4.683 4.320 0.000 0.000 0.238 286 K C -0.037 176.599 176.600 0.060 0.000 1.084 286 K CA -0.725 55.613 56.287 0.085 0.000 0.885 286 K CB -0.265 32.327 32.500 0.152 0.000 1.319 286 K HN -0.100 nan 8.250 nan 0.000 0.494 287 N N 0.299 119.020 118.700 0.035 0.000 2.520 287 N HA 0.323 5.063 4.740 0.000 0.000 0.273 287 N C 1.030 176.459 175.510 -0.135 0.000 1.155 287 N CA 1.610 54.627 53.050 -0.055 0.000 0.967 287 N CB 1.276 39.742 38.487 -0.034 0.000 1.092 287 N HN 1.149 nan 8.380 nan 0.000 0.457 288 G N 1.540 110.177 108.800 -0.273 0.000 2.212 288 G HA2 -0.265 3.695 3.960 0.000 0.000 0.266 288 G HA3 -0.265 3.695 3.960 0.000 0.000 0.266 288 G C -0.498 174.057 174.900 -0.574 0.000 0.978 288 G CA 0.019 44.888 45.100 -0.385 0.000 0.632 288 G HN 0.611 nan 8.290 nan 0.000 0.537 289 W N -0.307 120.770 121.300 -0.372 0.000 2.496 289 W HA 0.764 5.425 4.660 0.000 0.000 0.327 289 W C -0.127 176.101 176.519 -0.485 0.000 1.086 289 W CA -1.098 56.086 57.345 -0.269 0.000 1.222 289 W CB 0.914 30.313 29.460 -0.101 0.000 1.304 289 W HN 0.083 nan 8.180 nan 0.000 0.547 290 Y N 1.602 122.118 120.300 0.360 0.000 2.425 290 Y HA 0.709 5.259 4.550 0.000 0.000 0.344 290 Y C 0.194 176.263 175.900 0.282 0.000 0.969 290 Y CA -1.406 56.835 58.100 0.235 0.000 1.052 290 Y CB 1.913 40.438 38.460 0.108 0.000 1.215 290 Y HN 0.446 nan 8.280 nan 0.000 0.451 291 A N 3.219 126.234 122.820 0.325 0.000 2.386 291 A HA 0.789 5.110 4.320 0.000 0.000 0.311 291 A C -0.818 176.777 177.584 0.018 0.000 1.068 291 A CA -1.077 51.080 52.037 0.200 0.000 0.743 291 A CB 1.098 20.185 19.000 0.145 0.000 1.258 291 A HN 0.883 nan 8.150 nan 0.000 0.429 292 R N 1.236 121.619 120.500 -0.194 0.000 2.490 292 R HA 0.420 4.761 4.340 0.000 0.000 0.280 292 R C -0.578 175.470 176.300 -0.421 0.000 1.077 292 R CA -0.001 55.810 56.100 -0.481 0.000 1.065 292 R CB 0.804 30.572 30.300 -0.887 0.000 1.003 292 R HN 0.724 nan 8.270 nan 0.000 0.470 293 E N 2.568 122.464 120.200 -0.507 0.000 2.238 293 E HA 0.326 4.676 4.350 0.000 0.000 0.267 293 E C -1.052 175.219 176.600 -0.548 0.000 0.887 293 E CA -0.552 55.626 56.400 -0.369 0.000 0.769 293 E CB 1.856 31.429 29.700 -0.212 0.000 1.187 293 E HN 0.259 nan 8.360 nan 0.000 0.416 294 F N 1.051 120.970 119.950 -0.052 0.000 2.546 294 F HA 0.324 4.851 4.527 0.000 0.000 0.320 294 F C -0.212 175.667 175.800 0.132 0.000 1.076 294 F CA -1.206 56.759 58.000 -0.058 0.000 0.928 294 F CB 1.207 39.998 39.000 -0.348 0.000 1.189 294 F HN 0.267 nan 8.300 nan 0.000 0.465 295 L N 3.147 124.754 121.223 0.640 0.000 2.283 295 L HA 0.337 4.677 4.340 0.000 0.000 0.287 295 L C -0.163 176.922 176.870 0.358 0.000 1.073 295 L CA -0.206 54.883 54.840 0.415 0.000 0.822 295 L CB 0.081 42.392 42.059 0.420 0.000 1.186 295 L HN 0.472 nan 8.230 nan 0.000 0.436 296 D N 4.074 124.602 120.400 0.213 0.000 2.348 296 D HA -0.033 4.607 4.640 0.000 0.000 0.259 296 D C 1.019 177.394 176.300 0.125 0.000 1.296 296 D CA -0.037 54.055 54.000 0.153 0.000 0.931 296 D CB 0.916 41.776 40.800 0.100 0.000 1.067 296 D HN 0.699 nan 8.370 nan 0.000 0.503 297 E N 3.411 123.686 120.200 0.126 0.000 2.338 297 E HA -0.186 4.164 4.350 0.000 0.000 0.197 297 E C 0.759 177.397 176.600 0.064 0.000 1.007 297 E CA 0.992 57.448 56.400 0.093 0.000 0.849 297 E CB -0.094 29.654 29.700 0.081 0.000 0.774 297 E HN 0.648 nan 8.360 nan 0.000 0.506 298 E N 0.263 120.498 120.200 0.059 0.000 2.140 298 E HA -0.034 4.316 4.350 0.000 0.000 0.191 298 E C 1.652 178.275 176.600 0.039 0.000 0.973 298 E CA 1.537 57.963 56.400 0.043 0.000 0.829 298 E CB 0.158 29.880 29.700 0.037 0.000 0.781 298 E HN 0.510 nan 8.360 nan 0.000 0.466 299 T N -3.096 111.484 114.554 0.043 0.000 3.081 299 T HA 0.207 4.557 4.350 0.000 0.000 0.250 299 T C 1.632 176.354 174.700 0.037 0.000 1.100 299 T CA 0.364 62.485 62.100 0.036 0.000 1.038 299 T CB 0.516 69.404 68.868 0.034 0.000 0.962 299 T HN 0.245 nan 8.240 nan 0.000 0.516 300 G N 1.260 110.088 108.800 0.047 0.000 2.186 300 G HA2 -0.303 3.657 3.960 0.000 0.000 0.266 300 G HA3 -0.303 3.657 3.960 0.000 0.000 0.266 300 G C -0.153 174.771 174.900 0.040 0.000 0.982 300 G CA 0.508 45.636 45.100 0.046 0.000 0.670 300 G HN 0.766 nan 8.290 nan 0.000 0.533 301 E N -0.183 120.043 120.200 0.044 0.000 2.313 301 E HA 0.492 4.842 4.350 0.000 0.000 0.272 301 E C 0.432 177.056 176.600 0.040 0.000 1.038 301 E CA -0.852 55.568 56.400 0.033 0.000 0.863 301 E CB 0.229 29.948 29.700 0.032 0.000 1.060 301 E HN 0.064 nan 8.360 nan 0.000 0.402 302 M N 4.654 124.258 119.600 0.007 0.000 2.094 302 M HA 0.283 4.764 4.480 0.000 0.000 0.348 302 M C -0.576 175.730 176.300 0.010 0.000 1.267 302 M CA -0.479 54.814 55.300 -0.013 0.000 1.125 302 M CB 0.320 32.865 32.600 -0.091 0.000 1.527 302 M HN 0.390 nan 8.290 nan 0.000 0.447 303 I N 4.378 124.984 120.570 0.059 0.000 2.297 303 I HA 0.276 4.446 4.170 0.000 0.000 0.291 303 I C 0.877 177.041 176.117 0.077 0.000 1.033 303 I CA -0.535 60.808 61.300 0.072 0.000 1.253 303 I CB 0.389 38.448 38.000 0.099 0.000 1.396 303 I HN 0.448 nan 8.210 nan 0.000 0.476 304 R N 4.971 125.495 120.500 0.040 0.000 2.623 304 R HA 0.027 4.367 4.340 0.000 0.000 0.271 304 R C 0.595 176.946 176.300 0.085 0.000 1.043 304 R CA -0.100 56.022 56.100 0.036 0.000 1.083 304 R CB 0.770 31.085 30.300 0.025 0.000 0.974 304 R HN 0.700 nan 8.270 nan 0.000 0.436 305 E N 2.598 122.863 120.200 0.109 0.000 2.392 305 E HA -0.047 4.303 4.350 0.000 0.000 0.256 305 E C 0.581 177.240 176.600 0.099 0.000 1.145 305 E CA -0.581 55.902 56.400 0.138 0.000 0.929 305 E CB 0.582 30.394 29.700 0.187 0.000 0.998 305 E HN 0.488 nan 8.360 nan 0.000 0.442 306 E N 1.145 121.397 120.200 0.086 0.000 2.047 306 E HA -0.132 4.218 4.350 0.000 0.000 0.191 306 E C 0.754 177.382 176.600 0.046 0.000 0.987 306 E CA 1.677 58.104 56.400 0.045 0.000 0.799 306 E CB -1.058 28.653 29.700 0.019 0.000 0.752 306 E HN 0.554 nan 8.360 nan 0.000 0.449 307 K N 1.586 122.049 120.400 0.105 0.000 2.144 307 K HA 0.412 4.732 4.320 0.000 0.000 0.270 307 K C 0.144 176.888 176.600 0.239 0.000 1.005 307 K CA -0.436 55.895 56.287 0.073 0.000 0.932 307 K CB 0.905 33.396 32.500 -0.015 0.000 1.021 307 K HN 0.158 nan 8.250 nan 0.000 0.462 308 S N -0.302 115.466 115.700 0.114 0.000 2.681 308 S HA 0.826 5.296 4.470 0.000 0.000 0.299 308 S C -1.109 173.823 174.600 0.554 0.000 1.113 308 S CA -0.497 57.931 58.200 0.380 0.000 1.013 308 S CB 0.471 63.721 63.200 0.084 0.000 1.076 308 S HN 0.656 nan 8.310 nan 0.000 0.534 309 W N 0.871 122.461 121.300 0.483 0.000 3.274 309 W HA 0.502 5.162 4.660 0.000 0.000 0.327 309 W C -0.406 176.286 176.519 0.287 0.000 1.172 309 W CA -0.892 56.675 57.345 0.371 0.000 1.217 309 W CB 0.687 30.246 29.460 0.166 0.000 1.376 309 W HN 0.323 nan 8.180 nan 0.000 0.507 310 R N 1.238 121.880 120.500 0.236 0.000 2.637 310 R HA 0.499 4.839 4.340 0.000 0.000 0.269 310 R C 1.189 177.552 176.300 0.106 0.000 1.089 310 R CA 0.188 56.283 56.100 -0.009 0.000 1.177 310 R CB 0.167 30.313 30.300 -0.256 0.000 1.091 310 R HN 0.731 nan 8.270 nan 0.000 0.540 311 A N 2.034 124.915 122.820 0.101 0.000 1.986 311 A HA -0.218 4.102 4.320 0.000 0.000 0.220 311 A C 1.710 179.201 177.584 -0.155 0.000 1.171 311 A CA 1.627 53.610 52.037 -0.091 0.000 0.640 311 A CB -0.291 18.670 19.000 -0.065 0.000 0.811 311 A HN 0.626 nan 8.150 nan 0.000 0.451 312 K N 0.072 120.418 120.400 -0.091 0.000 2.167 312 K HA -0.078 4.242 4.320 0.000 0.000 0.203 312 K C 0.705 177.253 176.600 -0.086 0.000 1.052 312 K CA 1.225 57.457 56.287 -0.091 0.000 0.956 312 K CB -0.764 31.697 32.500 -0.065 0.000 0.735 312 K HN 0.380 nan 8.250 nan 0.000 0.451 313 D N 1.752 122.138 120.400 -0.023 0.000 2.309 313 D HA -0.103 4.537 4.640 0.000 0.000 0.212 313 D C 1.741 178.043 176.300 0.003 0.000 0.968 313 D CA 1.763 55.824 54.000 0.101 0.000 0.882 313 D CB -0.222 40.751 40.800 0.288 0.000 0.918 313 D HN 0.532 nan 8.370 nan 0.000 0.503 314 T N -1.417 112.904 114.554 -0.389 0.000 3.014 314 T HA -0.061 4.289 4.350 0.000 0.000 0.263 314 T C 0.963 175.282 174.700 -0.635 0.000 1.078 314 T CA -0.037 61.436 62.100 -1.045 0.000 1.135 314 T CB -0.181 67.720 68.868 -1.611 0.000 0.895 314 T HN -0.080 nan 8.240 nan 0.000 0.480 315 N N 1.952 120.345 118.700 -0.510 0.000 2.892 315 N HA 0.305 5.045 4.740 0.000 0.000 0.300 315 N C -0.622 174.331 175.510 -0.929 0.000 1.211 315 N CA 0.015 52.428 53.050 -1.062 0.000 1.158 315 N CB -0.339 37.688 38.487 -0.768 0.000 1.455 315 N HN 0.425 nan 8.380 nan 0.000 0.524 316 C N 0.180 119.195 119.300 -0.475 0.000 3.241 316 C HA 0.246 4.706 4.460 0.000 0.000 0.348 316 C C 1.771 176.890 174.990 0.216 0.000 1.180 316 C CA -0.508 58.523 59.018 0.021 0.000 1.273 316 C CB 0.838 28.616 27.740 0.062 0.000 1.620 316 C HN 0.678 nan 8.230 nan 0.000 0.510 317 T N -0.061 114.632 114.554 0.232 0.000 3.007 317 T HA -0.123 4.227 4.350 0.000 0.000 0.270 317 T C 1.526 176.274 174.700 0.081 0.000 1.107 317 T CA 2.153 64.349 62.100 0.160 0.000 1.118 317 T CB -0.519 68.419 68.868 0.117 0.000 0.889 317 T HN 1.100 nan 8.240 nan 0.000 0.506 318 T N -0.870 113.745 114.554 0.100 0.000 2.985 318 T HA 0.049 4.399 4.350 0.000 0.000 0.266 318 T C 1.530 176.216 174.700 -0.023 0.000 1.076 318 T CA 0.195 62.349 62.100 0.089 0.000 1.135 318 T CB -0.658 68.325 68.868 0.192 0.000 0.890 318 T HN 0.325 nan 8.240 nan 0.000 0.480 319 F N 0.156 119.919 119.950 -0.312 0.000 2.074 319 F HA 0.209 4.736 4.527 0.000 0.000 0.290 319 F C 1.896 177.290 175.800 -0.675 0.000 1.118 319 F CA 1.020 58.562 58.000 -0.763 0.000 1.199 319 F CB -0.302 38.020 39.000 -1.130 0.000 1.012 319 F HN 0.149 nan 8.300 nan 0.000 0.472 320 W N 0.243 121.459 121.300 -0.140 0.000 2.436 320 W HA 0.077 4.737 4.660 0.000 0.000 0.284 320 W C 2.565 178.742 176.519 -0.570 0.000 1.225 320 W CA 0.895 58.010 57.345 -0.383 0.000 1.271 320 W CB -1.088 28.098 29.460 -0.457 0.000 1.114 320 W HN 0.151 nan 8.180 nan 0.000 0.559 321 G N 1.440 110.126 108.800 -0.188 0.000 2.491 321 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 321 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 321 G C -0.810 174.101 174.900 0.018 0.000 1.180 321 G CA 1.286 46.327 45.100 -0.098 0.000 0.774 321 G HN 0.134 nan 8.290 nan 0.000 0.562 322 P HA -0.002 nan 4.420 nan 0.000 0.220 322 P C 1.886 179.301 177.300 0.192 0.000 1.148 322 P CA 0.317 63.432 63.100 0.025 0.000 0.803 322 P CB 0.030 31.692 31.700 -0.063 0.000 0.782 323 L N -1.715 119.591 121.223 0.137 0.000 2.044 323 L HA -0.035 4.305 4.340 0.000 0.000 0.205 323 L C 2.312 179.452 176.870 0.449 0.000 1.075 323 L CA 1.627 56.526 54.840 0.099 0.000 0.747 323 L CB -1.677 40.157 42.059 -0.375 0.000 0.903 323 L HN -0.029 nan 8.230 nan 0.000 0.435 324 F N -0.337 119.759 119.950 0.244 0.000 2.202 324 F HA -0.239 4.288 4.527 0.000 0.000 0.301 324 F C 2.259 178.198 175.800 0.232 0.000 1.082 324 F CA 0.513 58.701 58.000 0.313 0.000 1.313 324 F CB -0.120 39.022 39.000 0.235 0.000 1.024 324 F HN 0.055 nan 8.300 nan 0.000 0.495 325 K N -0.505 120.126 120.400 0.385 0.000 2.432 325 K HA -0.102 4.218 4.320 0.000 0.000 0.196 325 K C 0.372 177.129 176.600 0.262 0.000 1.038 325 K CA 0.393 56.829 56.287 0.249 0.000 0.986 325 K CB -0.433 32.169 32.500 0.170 0.000 0.782 325 K HN 0.321 nan 8.250 nan 0.000 0.485 326 H N 1.553 120.752 119.070 0.216 0.000 2.761 326 H HA 0.050 4.606 4.556 0.000 0.000 0.284 326 H C 0.954 176.381 175.328 0.165 0.000 1.105 326 H CA -0.009 56.163 56.048 0.206 0.000 1.352 326 H CB 0.760 30.713 29.762 0.318 0.000 1.423 326 H HN 0.141 nan 8.280 nan 0.000 0.464 327 Q N 4.606 124.358 119.800 -0.080 0.000 2.152 327 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 327 Q C -0.938 174.967 176.000 -0.159 0.000 0.985 327 Q CA 1.326 57.073 55.803 -0.094 0.000 0.863 327 Q CB -0.279 28.422 28.738 -0.062 0.000 0.904 327 Q HN 0.603 nan 8.270 nan 0.000 0.422 328 P HA -0.161 nan 4.420 nan 0.000 0.218 328 P C 0.666 177.829 177.300 -0.229 0.000 1.149 328 P CA 1.029 64.058 63.100 -0.118 0.000 0.817 328 P CB -0.183 31.535 31.700 0.030 0.000 0.785 329 F N 0.429 120.001 119.950 -0.630 0.000 2.149 329 F HA -0.051 4.476 4.527 0.000 0.000 0.294 329 F C 2.285 177.871 175.800 -0.357 0.000 1.095 329 F CA 1.054 58.514 58.000 -0.900 0.000 1.276 329 F CB -0.114 38.512 39.000 -0.623 0.000 1.023 329 F HN -0.330 nan 8.300 nan 0.000 0.480 330 R N 0.469 120.809 120.500 -0.267 0.000 2.091 330 R HA -0.186 4.154 4.340 0.000 0.000 0.238 330 R C 1.758 177.912 176.300 -0.243 0.000 1.136 330 R CA 1.860 57.790 56.100 -0.283 0.000 0.959 330 R CB -0.697 29.531 30.300 -0.120 0.000 0.856 330 R HN 0.351 nan 8.270 nan 0.000 0.437 331 D N 0.435 120.737 120.400 -0.164 0.000 2.117 331 D HA -0.090 4.550 4.640 0.000 0.000 0.198 331 D C 1.821 178.067 176.300 -0.091 0.000 0.982 331 D CA 1.383 55.325 54.000 -0.097 0.000 0.828 331 D CB -0.299 40.474 40.800 -0.044 0.000 0.967 331 D HN 0.222 nan 8.370 nan 0.000 0.464 332 A N 0.710 123.473 122.820 -0.095 0.000 1.978 332 A HA -0.165 4.155 4.320 0.000 0.000 0.220 332 A C 2.343 179.864 177.584 -0.104 0.000 1.170 332 A CA 0.946 52.969 52.037 -0.024 0.000 0.636 332 A CB -0.694 18.402 19.000 0.161 0.000 0.810 332 A HN 0.213 nan 8.150 nan 0.000 0.448 333 I N -0.533 119.911 120.570 -0.209 0.000 2.202 333 I HA -0.256 3.914 4.170 0.000 0.000 0.242 333 I C 2.447 178.567 176.117 0.005 0.000 1.091 333 I CA 1.442 62.675 61.300 -0.112 0.000 1.368 333 I CB -0.303 37.538 38.000 -0.265 0.000 1.058 333 I HN 0.279 nan 8.210 nan 0.000 0.410 334 K N 0.773 121.144 120.400 -0.048 0.000 2.009 334 K HA -0.196 4.124 4.320 0.000 0.000 0.210 334 K C 2.242 178.830 176.600 -0.020 0.000 1.049 334 K CA 1.460 57.743 56.287 -0.008 0.000 0.929 334 K CB -0.389 32.094 32.500 -0.029 0.000 0.714 334 K HN 0.298 nan 8.250 nan 0.000 0.440 335 R N 0.374 120.843 120.500 -0.052 0.000 2.139 335 R HA -0.131 4.209 4.340 0.000 0.000 0.243 335 R C 2.305 178.524 176.300 -0.134 0.000 1.145 335 R CA 1.340 57.400 56.100 -0.066 0.000 0.976 335 R CB -0.320 29.952 30.300 -0.046 0.000 0.866 335 R HN 0.249 nan 8.270 nan 0.000 0.449 336 A N -0.641 122.030 122.820 -0.248 0.000 2.016 336 A HA -0.072 4.248 4.320 0.000 0.000 0.217 336 A C 1.040 178.250 177.584 -0.623 0.000 1.162 336 A CA 0.916 52.639 52.037 -0.523 0.000 0.662 336 A CB 0.026 18.533 19.000 -0.822 0.000 0.812 336 A HN 0.316 nan 8.150 nan 0.000 0.450 337 Y N -1.730 118.569 120.300 -0.001 0.000 2.572 337 Y HA 0.275 4.825 4.550 0.000 0.000 0.274 337 Y C 1.105 177.033 175.900 0.048 0.000 1.135 337 Y CA -0.445 57.682 58.100 0.046 0.000 1.230 337 Y CB 0.015 38.563 38.460 0.147 0.000 1.293 337 Y HN 0.231 nan 8.280 nan 0.000 0.501 338 Q N 1.784 121.672 119.800 0.147 0.000 2.304 338 Q HA 0.259 4.599 4.340 0.000 0.000 0.260 338 Q C -0.539 175.496 176.000 0.059 0.000 0.965 338 Q CA -0.288 55.572 55.803 0.095 0.000 0.898 338 Q CB 0.620 29.390 28.738 0.053 0.000 1.196 338 Q HN 0.264 nan 8.270 nan 0.000 0.402 339 L N 3.836 125.095 121.223 0.060 0.000 2.628 339 L HA -0.112 4.229 4.340 0.000 0.000 0.274 339 L C 1.656 178.541 176.870 0.024 0.000 1.209 339 L CA 0.282 55.146 54.840 0.040 0.000 0.930 339 L CB 0.179 42.263 42.059 0.041 0.000 1.183 339 L HN 1.027 nan 8.230 nan 0.000 0.492 340 G N 3.136 111.945 108.800 0.015 0.000 2.545 340 G HA2 -0.332 3.628 3.960 0.000 0.000 0.222 340 G HA3 -0.332 3.628 3.960 0.000 0.000 0.222 340 G C 1.281 176.186 174.900 0.008 0.000 1.126 340 G CA 0.804 45.908 45.100 0.007 0.000 0.754 340 G HN 0.822 nan 8.290 nan 0.000 0.583 341 A N -0.157 122.669 122.820 0.011 0.000 2.291 341 A HA 0.538 4.858 4.320 0.000 0.000 0.220 341 A C 0.856 178.446 177.584 0.010 0.000 1.262 341 A CA 0.093 52.136 52.037 0.010 0.000 0.867 341 A CB -0.621 18.386 19.000 0.010 0.000 0.888 341 A HN 0.553 nan 8.150 nan 0.000 0.487 342 I N 0.000 120.577 120.570 0.011 0.000 2.984 342 I HA 0.000 4.170 4.170 0.000 0.000 0.288 342 I CA 0.000 61.306 61.300 0.009 0.000 1.566 342 I CB 0.000 38.007 38.000 0.012 0.000 1.214 342 I HN 0.000 nan 8.210 nan 0.000 0.494