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 3n1i_1_A DATA FIRST_RESID 55 DATA SEQUENCE GRVFAPYSVF KGKAALSAEP RLPTFNRLDS GGVKLNRRGV IMLTFWPSVG DATA SEQUENCE ERKYDWEKRQ LFALSATEVG SLISMGTRDS SEFFHDPSML SSNAGQVRKS DATA SEQUENCE LSIKPNADGS GYFISLSVVN NNLKTNDRFT VPVTTAEFAV MRTAFSFALP DATA SEQUENCE HIMGWDRFTN R 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.851 174.900 -0.082 0.000 0.946 55 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 56 R N -0.892 119.544 120.500 -0.107 0.000 2.679 56 R HA 0.501 4.841 4.340 -0.000 0.000 0.268 56 R C -0.036 176.000 176.300 -0.439 0.000 1.044 56 R CA 0.183 56.105 56.100 -0.297 0.000 1.105 56 R CB 1.026 31.174 30.300 -0.253 0.000 0.989 56 R HN 0.334 nan 8.270 nan 0.000 0.447 57 V N 4.010 123.521 119.914 -0.671 0.000 2.638 57 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 57 V C -1.110 174.551 176.094 -0.722 0.000 1.052 57 V CA -0.618 61.378 62.300 -0.507 0.000 0.885 57 V CB 1.609 33.297 31.823 -0.224 0.000 0.999 57 V HN 0.574 nan 8.190 nan 0.000 0.424 58 F N 3.227 123.178 119.950 0.002 0.000 2.552 58 F HA 0.707 5.234 4.527 -0.000 0.000 0.369 58 F C 0.431 176.233 175.800 0.004 0.000 1.112 58 F CA -0.462 57.537 58.000 -0.001 0.000 1.129 58 F CB 1.632 40.620 39.000 -0.020 0.000 1.360 58 F HN 0.524 nan 8.300 nan 0.000 0.473 59 A N 3.157 126.052 122.820 0.126 0.000 3.258 59 A HA 0.629 4.949 4.320 -0.000 0.000 0.318 59 A C -2.710 174.943 177.584 0.115 0.000 0.990 59 A CA -1.269 50.828 52.037 0.099 0.000 0.885 59 A CB -0.409 18.623 19.000 0.053 0.000 1.090 59 A HN 0.303 nan 8.150 nan 0.000 0.479 60 P HA 0.270 nan 4.420 nan 0.000 0.278 60 P C -0.878 176.533 177.300 0.184 0.000 1.238 60 P CA -0.135 63.055 63.100 0.150 0.000 0.794 60 P CB 0.371 32.149 31.700 0.129 0.000 0.955 61 Y N 1.754 122.099 120.300 0.075 0.000 2.350 61 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 61 Y C -0.485 175.434 175.900 0.032 0.000 1.006 61 Y CA 0.015 58.149 58.100 0.057 0.000 1.166 61 Y CB 0.650 39.143 38.460 0.056 0.000 1.168 61 Y HN 0.270 nan 8.280 nan 0.000 0.502 62 S N 4.591 119.971 115.700 -0.533 0.000 2.526 62 S HA 0.727 5.197 4.470 -0.000 0.000 0.293 62 S C -1.343 172.833 174.600 -0.706 0.000 1.092 62 S CA -0.822 57.060 58.200 -0.530 0.000 0.980 62 S CB 1.799 64.840 63.200 -0.266 0.000 1.048 62 S HN 0.440 nan 8.310 nan 0.000 0.483 63 V N 3.039 122.525 119.914 -0.713 0.000 2.444 63 V HA 0.523 4.643 4.120 -0.000 0.000 0.294 63 V C -1.372 174.342 176.094 -0.634 0.000 1.022 63 V CA -0.577 61.424 62.300 -0.498 0.000 0.850 63 V CB 0.877 32.490 31.823 -0.349 0.000 0.992 63 V HN 0.819 nan 8.190 nan 0.000 0.426 64 F N 4.715 124.493 119.950 -0.287 0.000 2.426 64 F HA 0.696 5.223 4.527 -0.000 0.000 0.348 64 F C 0.505 176.238 175.800 -0.112 0.000 1.124 64 F CA -0.433 57.368 58.000 -0.332 0.000 1.008 64 F CB 1.523 40.334 39.000 -0.315 0.000 1.139 64 F HN 0.308 nan 8.300 nan 0.000 0.452 65 K N 1.010 121.463 120.400 0.088 0.000 2.208 65 K HA 0.512 4.832 4.320 -0.000 0.000 0.241 65 K C 1.155 177.886 176.600 0.219 0.000 1.087 65 K CA -0.444 55.925 56.287 0.136 0.000 0.883 65 K CB 0.467 33.008 32.500 0.069 0.000 1.360 65 K HN 0.563 nan 8.250 nan 0.000 0.496 66 G N 1.024 109.912 108.800 0.147 0.000 2.514 66 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 66 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 66 G C 1.005 175.974 174.900 0.115 0.000 1.198 66 G CA 1.108 46.278 45.100 0.116 0.000 0.780 66 G HN 0.415 nan 8.290 nan 0.000 0.565 67 K N -0.082 120.397 120.400 0.132 0.000 2.354 67 K HA 0.542 4.862 4.320 -0.000 0.000 0.194 67 K C 0.343 177.061 176.600 0.196 0.000 1.038 67 K CA 0.498 56.859 56.287 0.124 0.000 1.052 67 K CB 1.116 33.673 32.500 0.096 0.000 0.861 67 K HN 0.371 nan 8.250 nan 0.000 0.535 68 A N 0.675 123.629 122.820 0.224 0.000 2.601 68 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 68 A C -1.801 175.703 177.584 -0.133 0.000 1.075 68 A CA -0.686 51.451 52.037 0.167 0.000 0.671 68 A CB 1.287 20.439 19.000 0.253 0.000 1.277 68 A HN 0.057 nan 8.150 nan 0.000 0.417 69 A N -0.124 122.291 122.820 -0.674 0.000 2.355 69 A HA 0.805 5.125 4.320 -0.000 0.000 0.324 69 A C -1.228 175.649 177.584 -1.178 0.000 1.117 69 A CA -0.474 50.752 52.037 -1.352 0.000 0.785 69 A CB 1.234 18.680 19.000 -2.590 0.000 1.254 69 A HN 1.974 nan 8.150 nan 0.000 0.453 70 L N 1.293 121.917 121.223 -0.999 0.000 2.385 70 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 70 L C -0.306 176.250 176.870 -0.522 0.000 0.990 70 L CA 0.059 54.421 54.840 -0.796 0.000 0.821 70 L CB 1.909 43.560 42.059 -0.679 0.000 1.279 70 L HN 0.650 nan 8.230 nan 0.000 0.412 71 S N 3.281 118.855 115.700 -0.210 0.000 2.548 71 S HA 0.976 5.446 4.470 -0.000 0.000 0.286 71 S C -1.229 173.384 174.600 0.021 0.000 1.098 71 S CA -0.038 58.149 58.200 -0.023 0.000 0.930 71 S CB 1.570 64.905 63.200 0.225 0.000 1.070 71 S HN 1.113 nan 8.310 nan 0.000 0.480 72 A N 2.969 125.851 122.820 0.104 0.000 2.398 72 A HA 0.814 5.134 4.320 -0.000 0.000 0.301 72 A C -0.962 176.712 177.584 0.150 0.000 1.041 72 A CA -0.630 51.504 52.037 0.162 0.000 0.711 72 A CB 1.170 20.383 19.000 0.355 0.000 1.240 72 A HN 0.882 nan 8.150 nan 0.000 0.420 73 E N 1.958 122.202 120.200 0.073 0.000 2.372 73 E HA 0.615 4.965 4.350 -0.000 0.000 0.279 73 E C -3.189 173.402 176.600 -0.016 0.000 0.946 73 E CA -2.072 54.359 56.400 0.051 0.000 0.769 73 E CB 2.137 31.889 29.700 0.086 0.000 1.230 73 E HN 0.269 nan 8.360 nan 0.000 0.442 74 P HA 0.245 nan 4.420 nan 0.000 0.271 74 P C -1.065 176.218 177.300 -0.028 0.000 1.216 74 P CA -0.561 62.507 63.100 -0.053 0.000 0.776 74 P CB 0.486 32.166 31.700 -0.034 0.000 0.881 75 R N 2.519 123.001 120.500 -0.029 0.000 2.288 75 R HA 0.419 4.759 4.340 -0.000 0.000 0.326 75 R C -0.264 176.031 176.300 -0.008 0.000 0.959 75 R CA -0.585 55.505 56.100 -0.016 0.000 0.834 75 R CB -0.021 30.271 30.300 -0.013 0.000 1.157 75 R HN 0.471 nan 8.270 nan 0.000 0.470 76 L N 4.836 126.065 121.223 0.010 0.000 2.473 76 L HA 0.297 4.636 4.340 -0.000 0.000 0.268 76 L C -1.639 175.253 176.870 0.037 0.000 1.215 76 L CA -1.633 53.236 54.840 0.048 0.000 0.823 76 L CB 0.298 42.404 42.059 0.077 0.000 1.099 76 L HN 0.390 nan 8.230 nan 0.000 0.483 77 P HA 0.137 nan 4.420 nan 0.000 0.274 77 P C -0.868 176.413 177.300 -0.032 0.000 1.237 77 P CA -0.464 62.594 63.100 -0.071 0.000 0.793 77 P CB 0.650 32.227 31.700 -0.205 0.000 0.977 78 T N -0.984 113.487 114.554 -0.138 0.000 2.867 78 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 78 T C -0.557 174.026 174.700 -0.196 0.000 1.000 78 T CA -0.448 61.635 62.100 -0.030 0.000 1.042 78 T CB 0.135 68.990 68.868 -0.022 0.000 0.973 78 T HN 0.044 nan 8.240 nan 0.000 0.465 79 F N 1.417 121.351 119.950 -0.026 0.000 2.507 79 F HA 0.562 5.089 4.527 -0.000 0.000 0.327 79 F C 0.416 176.200 175.800 -0.026 0.000 1.068 79 F CA -1.243 56.739 58.000 -0.031 0.000 0.965 79 F CB 1.785 40.758 39.000 -0.046 0.000 1.192 79 F HN 0.474 nan 8.300 nan 0.000 0.476 80 N N 1.432 120.212 118.700 0.133 0.000 2.392 80 N HA 0.323 5.063 4.740 -0.000 0.000 0.283 80 N C -0.814 174.740 175.510 0.074 0.000 1.003 80 N CA -0.759 52.336 53.050 0.074 0.000 0.892 80 N CB 1.502 40.007 38.487 0.029 0.000 1.193 80 N HN 0.418 nan 8.380 nan 0.000 0.487 81 R N 2.130 122.661 120.500 0.050 0.000 2.345 81 R HA 0.225 4.565 4.340 -0.000 0.000 0.331 81 R C 0.280 176.592 176.300 0.019 0.000 1.067 81 R CA -0.274 55.843 56.100 0.029 0.000 0.962 81 R CB 0.360 30.667 30.300 0.012 0.000 0.987 81 R HN 0.386 nan 8.270 nan 0.000 0.451 82 L N 2.047 123.281 121.223 0.019 0.000 2.499 82 L HA -0.120 4.220 4.340 -0.000 0.000 0.281 82 L C 1.773 178.646 176.870 0.006 0.000 1.234 82 L CA 0.304 55.152 54.840 0.013 0.000 0.839 82 L CB 0.364 42.430 42.059 0.013 0.000 1.104 82 L HN 0.671 nan 8.230 nan 0.000 0.500 83 D N 0.328 120.731 120.400 0.004 0.000 2.117 83 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 83 D C 1.834 178.134 176.300 -0.000 0.000 0.982 83 D CA 1.253 55.254 54.000 0.001 0.000 0.828 83 D CB 0.441 41.241 40.800 0.001 0.000 0.967 83 D HN 0.620 nan 8.370 nan 0.000 0.464 84 S N -0.546 115.155 115.700 0.001 0.000 2.441 84 S HA -0.128 4.342 4.470 -0.000 0.000 0.242 84 S C 1.676 176.274 174.600 -0.003 0.000 1.018 84 S CA 1.290 59.490 58.200 -0.000 0.000 0.988 84 S CB 0.047 63.248 63.200 0.002 0.000 0.778 84 S HN 0.614 nan 8.310 nan 0.000 0.498 85 G N 0.041 108.839 108.800 -0.003 0.000 2.436 85 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.204 85 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.204 85 G C 0.424 175.317 174.900 -0.012 0.000 1.026 85 G CA -0.049 45.046 45.100 -0.008 0.000 0.658 85 G HN 0.832 nan 8.290 nan 0.000 0.499 86 G N -0.435 108.360 108.800 -0.008 0.000 2.529 86 G HA2 0.543 4.503 3.960 -0.000 0.000 0.277 86 G HA3 0.543 4.503 3.960 -0.000 0.000 0.277 86 G C -0.219 174.678 174.900 -0.005 0.000 1.383 86 G CA 0.622 45.715 45.100 -0.012 0.000 1.050 86 G HN 1.192 nan 8.290 nan 0.000 0.526 87 V N -0.187 119.727 119.914 -0.001 0.000 2.709 87 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 87 V C -0.207 175.953 176.094 0.109 0.000 1.062 87 V CA -0.876 61.450 62.300 0.042 0.000 0.901 87 V CB 1.850 33.664 31.823 -0.016 0.000 1.003 87 V HN 0.785 nan 8.190 nan 0.000 0.425 88 K N 4.295 124.781 120.400 0.144 0.000 2.413 88 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 88 K C -1.007 175.628 176.600 0.057 0.000 0.946 88 K CA -0.718 55.630 56.287 0.102 0.000 0.823 88 K CB 2.127 34.652 32.500 0.043 0.000 1.109 88 K HN 0.713 nan 8.250 nan 0.000 0.427 89 L N 4.361 125.548 121.223 -0.060 0.000 2.513 89 L HA 0.008 4.348 4.340 -0.000 0.000 0.272 89 L C 0.553 177.240 176.870 -0.305 0.000 1.187 89 L CA 0.191 54.736 54.840 -0.491 0.000 0.895 89 L CB 0.371 42.156 42.059 -0.457 0.000 1.147 89 L HN 0.845 nan 8.230 nan 0.000 0.483 90 N N 3.899 122.389 118.700 -0.350 0.000 2.395 90 N HA 0.097 4.837 4.740 -0.000 0.000 0.237 90 N C -0.074 175.335 175.510 -0.169 0.000 1.063 90 N CA 0.202 53.142 53.050 -0.183 0.000 1.187 90 N CB 0.190 38.605 38.487 -0.119 0.000 1.551 90 N HN 0.588 nan 8.380 nan 0.000 0.621 91 R N 1.307 121.713 120.500 -0.157 0.000 2.298 91 R HA 0.176 4.516 4.340 -0.000 0.000 0.310 91 R C -0.354 175.854 176.300 -0.153 0.000 1.068 91 R CA -0.521 55.505 56.100 -0.125 0.000 0.957 91 R CB 0.452 30.701 30.300 -0.085 0.000 1.003 91 R HN 0.273 nan 8.270 nan 0.000 0.454 92 R N 2.027 122.453 120.500 -0.124 0.000 2.594 92 R HA 0.112 4.452 4.340 -0.000 0.000 0.272 92 R C 0.195 176.442 176.300 -0.089 0.000 1.074 92 R CA 0.123 56.154 56.100 -0.116 0.000 1.105 92 R CB 1.002 31.248 30.300 -0.091 0.000 1.008 92 R HN 0.868 nan 8.270 nan 0.000 0.472 93 G N 0.373 109.128 108.800 -0.074 0.000 2.606 93 G HA2 0.405 4.365 3.960 -0.000 0.000 0.252 93 G HA3 0.405 4.365 3.960 -0.000 0.000 0.252 93 G C -0.245 174.620 174.900 -0.059 0.000 1.206 93 G CA -0.275 44.795 45.100 -0.049 0.000 0.861 93 G HN 0.451 nan 8.290 nan 0.000 0.561 94 V N -1.434 118.446 119.914 -0.057 0.000 3.156 94 V HA 0.679 4.799 4.120 -0.000 0.000 0.310 94 V C -0.583 175.452 176.094 -0.097 0.000 1.234 94 V CA -1.373 60.885 62.300 -0.070 0.000 1.065 94 V CB 2.040 33.833 31.823 -0.049 0.000 1.088 94 V HN 0.580 nan 8.190 nan 0.000 0.451 95 I N 2.356 122.843 120.570 -0.139 0.000 2.355 95 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 95 I C -0.395 175.660 176.117 -0.103 0.000 0.999 95 I CA -0.199 60.968 61.300 -0.222 0.000 1.163 95 I CB 1.526 39.207 38.000 -0.532 0.000 1.316 95 I HN 0.806 nan 8.210 nan 0.000 0.454 96 M N 8.122 127.697 119.600 -0.041 0.000 2.146 96 M HA 0.404 4.884 4.480 -0.000 0.000 0.357 96 M C -1.239 175.111 176.300 0.082 0.000 1.261 96 M CA 0.168 55.494 55.300 0.043 0.000 1.106 96 M CB 0.572 33.202 32.600 0.050 0.000 1.612 96 M HN 0.347 nan 8.290 nan 0.000 0.470 97 L N 4.851 126.172 121.223 0.163 0.000 2.295 97 L HA 0.571 4.911 4.340 -0.000 0.000 0.285 97 L C -0.357 176.624 176.870 0.183 0.000 1.035 97 L CA -0.588 54.352 54.840 0.167 0.000 0.806 97 L CB 1.740 43.966 42.059 0.278 0.000 1.214 97 L HN 0.649 nan 8.230 nan 0.000 0.426 98 T N 2.568 117.167 114.554 0.074 0.000 2.807 98 T HA 0.614 4.964 4.350 -0.000 0.000 0.279 98 T C -0.728 174.009 174.700 0.062 0.000 0.993 98 T CA -0.340 61.832 62.100 0.119 0.000 0.970 98 T CB 1.009 69.927 68.868 0.082 0.000 0.950 98 T HN 0.077 nan 8.240 nan 0.000 0.441 99 F N 2.432 122.409 119.950 0.045 0.000 2.522 99 F HA 0.790 5.317 4.527 -0.000 0.000 0.324 99 F C -0.463 175.227 175.800 -0.183 0.000 1.077 99 F CA -0.998 56.927 58.000 -0.125 0.000 0.944 99 F CB 1.670 40.467 39.000 -0.338 0.000 1.175 99 F HN 0.756 nan 8.300 nan 0.000 0.468 100 W N 3.039 124.139 121.300 -0.334 0.000 3.363 100 W HA 0.711 5.371 4.660 -0.000 0.000 0.306 100 W C -3.421 173.194 176.519 0.160 0.000 1.253 100 W CA -2.197 54.996 57.345 -0.254 0.000 1.195 100 W CB 0.828 30.224 29.460 -0.106 0.000 1.366 100 W HN 0.218 nan 8.180 nan 0.000 0.551 101 P HA 0.201 nan 4.420 nan 0.000 0.279 101 P C -0.271 177.244 177.300 0.357 0.000 1.252 101 P CA -0.305 63.054 63.100 0.432 0.000 0.811 101 P CB 1.775 33.749 31.700 0.457 0.000 1.035 102 S N 0.545 116.367 115.700 0.202 0.000 2.411 102 S HA 0.397 4.867 4.470 -0.000 0.000 0.294 102 S C 0.281 174.838 174.600 -0.073 0.000 1.115 102 S CA -0.666 57.436 58.200 -0.164 0.000 1.071 102 S CB -0.436 62.530 63.200 -0.389 0.000 0.967 102 S HN 0.354 nan 8.310 nan 0.000 0.488 103 V N 1.766 121.657 119.914 -0.040 0.000 2.427 103 V HA 0.921 5.040 4.120 -0.000 0.000 0.286 103 V C 1.067 177.133 176.094 -0.048 0.000 1.034 103 V CA 0.229 62.530 62.300 0.001 0.000 0.893 103 V CB -0.099 31.765 31.823 0.069 0.000 0.982 103 V HN 1.608 nan 8.190 nan 0.000 0.452 104 G N 4.249 113.028 108.800 -0.035 0.000 2.528 104 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.262 104 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.262 104 G C -0.222 174.633 174.900 -0.075 0.000 1.200 104 G CA 0.354 45.430 45.100 -0.040 0.000 0.951 104 G HN 1.584 nan 8.290 nan 0.000 0.566 105 E N 0.402 120.559 120.200 -0.071 0.000 2.145 105 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 105 E C 0.588 177.126 176.600 -0.104 0.000 0.906 105 E CA -0.537 55.816 56.400 -0.078 0.000 0.761 105 E CB 1.460 31.136 29.700 -0.041 0.000 1.116 105 E HN 0.938 nan 8.360 nan 0.000 0.408 106 R N 1.952 122.363 120.500 -0.148 0.000 3.301 106 R HA -0.203 4.137 4.340 -0.000 0.000 0.249 106 R C -1.041 175.164 176.300 -0.160 0.000 0.964 106 R CA 0.879 56.896 56.100 -0.140 0.000 0.653 106 R CB -0.589 29.699 30.300 -0.019 0.000 1.043 106 R HN 0.611 nan 8.270 nan 0.000 0.454 107 K N 1.082 121.274 120.400 -0.347 0.000 2.502 107 K HA 0.340 4.659 4.320 -0.000 0.000 0.257 107 K C -1.674 174.743 176.600 -0.305 0.000 0.938 107 K CA -0.684 55.514 56.287 -0.150 0.000 0.819 107 K CB 1.329 33.813 32.500 -0.026 0.000 1.333 107 K HN 0.078 nan 8.250 nan 0.000 0.434 108 Y N 0.397 120.845 120.300 0.248 0.000 2.462 108 Y HA 0.181 4.731 4.550 -0.000 0.000 0.346 108 Y C -0.031 176.157 175.900 0.480 0.000 0.976 108 Y CA -0.945 57.371 58.100 0.360 0.000 1.044 108 Y CB 1.661 40.379 38.460 0.430 0.000 1.230 108 Y HN 0.444 nan 8.280 nan 0.000 0.455 109 D N 2.813 123.573 120.400 0.602 0.000 2.522 109 D HA -0.052 4.588 4.640 -0.000 0.000 0.218 109 D C 0.636 177.243 176.300 0.511 0.000 1.149 109 D CA -0.074 54.203 54.000 0.461 0.000 0.981 109 D CB 0.168 41.151 40.800 0.306 0.000 1.041 109 D HN 0.800 nan 8.370 nan 0.000 0.518 110 W N 3.699 125.125 121.300 0.210 0.000 2.424 110 W HA -0.156 4.504 4.660 -0.000 0.000 0.264 110 W C 0.794 177.275 176.519 -0.063 0.000 1.229 110 W CA 0.487 57.749 57.345 -0.140 0.000 1.208 110 W CB 0.469 29.777 29.460 -0.253 0.000 1.127 110 W HN 0.393 nan 8.180 nan 0.000 0.588 111 E N 0.407 120.648 120.200 0.069 0.000 2.204 111 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 111 E C 1.115 177.680 176.600 -0.059 0.000 0.989 111 E CA 1.156 57.548 56.400 -0.014 0.000 0.824 111 E CB -0.333 29.411 29.700 0.073 0.000 0.756 111 E HN 0.287 nan 8.360 nan 0.000 0.477 112 K N 1.298 121.713 120.400 0.026 0.000 2.570 112 K HA 0.088 4.408 4.320 -0.000 0.000 0.210 112 K C 0.217 176.848 176.600 0.050 0.000 1.048 112 K CA -0.242 56.106 56.287 0.101 0.000 1.167 112 K CB 0.358 32.998 32.500 0.234 0.000 0.892 112 K HN 0.074 nan 8.250 nan 0.000 0.480 113 R N 0.381 120.762 120.500 -0.198 0.000 2.641 113 R HA 0.155 4.495 4.340 -0.000 0.000 0.269 113 R C -0.400 175.768 176.300 -0.220 0.000 1.074 113 R CA -0.230 55.675 56.100 -0.325 0.000 1.133 113 R CB 0.529 30.357 30.300 -0.786 0.000 1.029 113 R HN -0.122 nan 8.270 nan 0.000 0.488 114 Q N 2.328 122.003 119.800 -0.209 0.000 2.375 114 Q HA 0.457 4.797 4.340 -0.000 0.000 0.271 114 Q C -0.740 175.300 176.000 0.067 0.000 1.074 114 Q CA -0.816 54.975 55.803 -0.021 0.000 0.808 114 Q CB 2.659 31.469 28.738 0.120 0.000 1.327 114 Q HN 0.586 nan 8.270 nan 0.000 0.441 115 L N 1.279 122.565 121.223 0.105 0.000 2.330 115 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 115 L C -0.798 176.233 176.870 0.269 0.000 1.013 115 L CA -0.932 54.005 54.840 0.162 0.000 0.816 115 L CB 1.405 43.505 42.059 0.069 0.000 1.287 115 L HN 0.518 nan 8.230 nan 0.000 0.435 116 F N 1.195 121.226 119.950 0.135 0.000 2.588 116 F HA 0.631 5.158 4.527 -0.000 0.000 0.318 116 F C -0.626 175.235 175.800 0.102 0.000 1.155 116 F CA -0.512 57.557 58.000 0.115 0.000 0.967 116 F CB 1.627 40.690 39.000 0.105 0.000 1.236 116 F HN 0.429 nan 8.300 nan 0.000 0.455 117 A N 7.418 130.216 122.820 -0.035 0.000 2.280 117 A HA 0.622 4.942 4.320 -0.000 0.000 0.320 117 A C -1.012 176.634 177.584 0.103 0.000 1.366 117 A CA -0.563 51.502 52.037 0.046 0.000 0.938 117 A CB 0.159 19.150 19.000 -0.015 0.000 1.157 117 A HN 0.771 nan 8.150 nan 0.000 0.536 118 L N 3.306 124.604 121.223 0.124 0.000 2.418 118 L HA 0.186 4.526 4.340 -0.000 0.000 0.274 118 L C 1.143 177.996 176.870 -0.029 0.000 1.135 118 L CA -0.321 54.555 54.840 0.060 0.000 0.870 118 L CB 0.691 42.754 42.059 0.006 0.000 1.154 118 L HN 0.880 nan 8.230 nan 0.000 0.462 119 S N 2.321 117.997 115.700 -0.041 0.000 2.617 119 S HA 0.283 4.753 4.470 -0.000 0.000 0.259 119 S C 1.267 175.809 174.600 -0.096 0.000 1.301 119 S CA -0.206 57.950 58.200 -0.075 0.000 0.984 119 S CB 1.356 64.510 63.200 -0.077 0.000 0.954 119 S HN 0.671 nan 8.310 nan 0.000 0.572 120 A N 1.117 123.882 122.820 -0.091 0.000 1.908 120 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 120 A C 2.277 179.808 177.584 -0.088 0.000 1.181 120 A CA 2.179 54.159 52.037 -0.096 0.000 0.627 120 A CB -1.944 16.993 19.000 -0.105 0.000 0.818 120 A HN 0.873 nan 8.150 nan 0.000 0.445 121 T N 0.054 114.559 114.554 -0.082 0.000 2.746 121 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 121 T C 1.728 176.376 174.700 -0.086 0.000 1.039 121 T CA 1.659 63.721 62.100 -0.064 0.000 1.142 121 T CB -0.293 68.549 68.868 -0.043 0.000 0.866 121 T HN 0.684 nan 8.240 nan 0.000 0.444 122 E N 0.545 120.634 120.200 -0.185 0.000 2.153 122 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 122 E C 2.306 178.805 176.600 -0.168 0.000 0.988 122 E CA 0.736 56.893 56.400 -0.406 0.000 0.811 122 E CB -0.228 29.008 29.700 -0.774 0.000 0.746 122 E HN 0.254 nan 8.360 nan 0.000 0.466 123 V N 0.919 120.784 119.914 -0.080 0.000 2.343 123 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 123 V C 2.381 178.514 176.094 0.065 0.000 1.051 123 V CA 1.981 64.297 62.300 0.028 0.000 1.036 123 V CB -0.942 30.866 31.823 -0.026 0.000 0.654 123 V HN 0.423 nan 8.190 nan 0.000 0.451 124 G N -1.116 107.694 108.800 0.017 0.000 2.462 124 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 124 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 124 G C 1.893 176.837 174.900 0.073 0.000 1.121 124 G CA 1.308 46.425 45.100 0.028 0.000 0.758 124 G HN 0.518 nan 8.290 nan 0.000 0.559 125 S N -0.499 115.266 115.700 0.109 0.000 2.414 125 S HA 0.083 4.553 4.470 -0.000 0.000 0.227 125 S C 2.245 176.977 174.600 0.221 0.000 1.022 125 S CA 0.888 59.200 58.200 0.187 0.000 0.958 125 S CB -0.124 63.260 63.200 0.307 0.000 0.797 125 S HN 0.341 nan 8.310 nan 0.000 0.493 126 L N 1.862 123.228 121.223 0.238 0.000 2.072 126 L HA 0.137 4.477 4.340 -0.000 0.000 0.205 126 L C 2.182 179.139 176.870 0.145 0.000 1.079 126 L CA 1.491 56.474 54.840 0.238 0.000 0.752 126 L CB -0.339 41.881 42.059 0.269 0.000 0.906 126 L HN 0.559 nan 8.230 nan 0.000 0.436 127 I N -3.180 117.443 120.570 0.089 0.000 3.111 127 I HA -0.028 4.142 4.170 -0.000 0.000 0.272 127 I C 1.693 177.850 176.117 0.067 0.000 1.268 127 I CA 1.074 62.391 61.300 0.028 0.000 1.467 127 I CB -0.369 37.646 38.000 0.025 0.000 1.087 127 I HN 0.307 nan 8.210 nan 0.000 0.467 128 S N -0.179 115.577 115.700 0.094 0.000 2.554 128 S HA 0.386 4.856 4.470 -0.000 0.000 0.226 128 S C 0.601 175.266 174.600 0.107 0.000 0.980 128 S CA -0.642 57.611 58.200 0.088 0.000 0.939 128 S CB -0.239 63.005 63.200 0.073 0.000 0.832 128 S HN 0.312 nan 8.310 nan 0.000 0.486 129 M N 2.550 122.236 119.600 0.143 0.000 2.217 129 M HA 0.371 4.851 4.480 -0.000 0.000 0.354 129 M C 0.988 177.382 176.300 0.158 0.000 1.225 129 M CA -0.119 55.268 55.300 0.144 0.000 1.137 129 M CB 0.763 33.449 32.600 0.143 0.000 1.576 129 M HN 0.436 nan 8.290 nan 0.000 0.461 130 G N 1.383 110.258 108.800 0.126 0.000 2.562 130 G HA2 0.200 4.160 3.960 -0.000 0.000 0.275 130 G HA3 0.200 4.160 3.960 -0.000 0.000 0.275 130 G C 0.699 175.686 174.900 0.144 0.000 1.196 130 G CA -0.597 44.573 45.100 0.116 0.000 0.908 130 G HN 0.779 nan 8.290 nan 0.000 0.524 131 T N 0.442 115.048 114.554 0.086 0.000 2.737 131 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 131 T C 2.122 176.776 174.700 -0.076 0.000 1.040 131 T CA 1.067 63.165 62.100 -0.004 0.000 1.142 131 T CB -0.047 68.793 68.868 -0.047 0.000 0.861 131 T HN 0.340 nan 8.240 nan 0.000 0.456 132 R N 0.773 121.265 120.500 -0.013 0.000 2.362 132 R HA 0.217 4.557 4.340 -0.000 0.000 0.227 132 R C -0.205 176.107 176.300 0.019 0.000 0.905 132 R CA 0.046 56.130 56.100 -0.027 0.000 1.067 132 R CB 0.139 30.429 30.300 -0.017 0.000 1.078 132 R HN 0.413 nan 8.270 nan 0.000 0.516 133 D N 1.218 121.660 120.400 0.071 0.000 2.329 133 D HA 0.173 4.813 4.640 -0.000 0.000 0.246 133 D C 0.213 176.568 176.300 0.092 0.000 1.111 133 D CA 0.224 54.267 54.000 0.073 0.000 0.941 133 D CB 1.529 42.375 40.800 0.077 0.000 1.169 133 D HN 0.001 nan 8.370 nan 0.000 0.441 134 S N -1.058 114.665 115.700 0.039 0.000 2.546 134 S HA 0.744 5.214 4.470 -0.000 0.000 0.274 134 S C -0.780 173.779 174.600 -0.068 0.000 1.121 134 S CA -0.853 57.348 58.200 0.001 0.000 0.887 134 S CB 1.635 64.838 63.200 0.005 0.000 1.094 134 S HN 0.380 nan 8.310 nan 0.000 0.474 135 S N 0.441 116.037 115.700 -0.173 0.000 2.599 135 S HA 0.803 5.273 4.470 -0.000 0.000 0.287 135 S C -1.193 173.060 174.600 -0.579 0.000 1.105 135 S CA -0.795 57.201 58.200 -0.340 0.000 0.899 135 S CB 1.873 64.848 63.200 -0.375 0.000 1.100 135 S HN 0.934 nan 8.310 nan 0.000 0.482 136 E N 0.516 120.306 120.200 -0.683 0.000 2.278 136 E HA 0.582 4.931 4.350 -0.000 0.000 0.272 136 E C -1.902 174.187 176.600 -0.851 0.000 0.890 136 E CA -0.613 55.314 56.400 -0.789 0.000 0.770 136 E CB 1.038 30.442 29.700 -0.492 0.000 1.212 136 E HN 0.539 nan 8.360 nan 0.000 0.415 137 F N 3.046 122.710 119.950 -0.478 0.000 2.492 137 F HA 0.564 5.091 4.527 -0.000 0.000 0.327 137 F C -0.536 175.039 175.800 -0.374 0.000 1.079 137 F CA -0.867 56.992 58.000 -0.235 0.000 0.967 137 F CB 1.008 40.015 39.000 0.011 0.000 1.169 137 F HN 0.311 nan 8.300 nan 0.000 0.472 138 F N 1.393 121.633 119.950 0.483 0.000 2.499 138 F HA 0.416 4.943 4.527 -0.000 0.000 0.333 138 F C -0.133 175.954 175.800 0.479 0.000 1.138 138 F CA -0.578 57.651 58.000 0.382 0.000 0.945 138 F CB 1.212 40.348 39.000 0.227 0.000 1.181 138 F HN 0.454 nan 8.300 nan 0.000 0.435 139 H N 1.501 120.774 119.070 0.339 0.000 2.495 139 H HA 0.233 4.789 4.556 -0.000 0.000 0.348 139 H C -1.262 174.107 175.328 0.069 0.000 1.113 139 H CA -0.975 55.118 56.048 0.076 0.000 1.195 139 H CB 2.425 32.006 29.762 -0.301 0.000 1.521 139 H HN 0.404 nan 8.280 nan 0.000 0.509 140 D N 4.121 124.577 120.400 0.093 0.000 2.441 140 D HA 0.164 4.804 4.640 -0.000 0.000 0.231 140 D C -1.809 174.484 176.300 -0.011 0.000 1.073 140 D CA -2.466 51.563 54.000 0.049 0.000 0.850 140 D CB 1.752 42.572 40.800 0.033 0.000 1.062 140 D HN 0.261 nan 8.370 nan 0.000 0.524 141 P HA -0.078 nan 4.420 nan 0.000 0.216 141 P C 0.303 177.586 177.300 -0.029 0.000 1.150 141 P CA 0.882 63.968 63.100 -0.023 0.000 0.843 141 P CB 0.342 32.045 31.700 0.005 0.000 0.787 142 S N -1.154 114.538 115.700 -0.014 0.000 2.506 142 S HA 0.247 4.717 4.470 -0.000 0.000 0.245 142 S C 0.452 175.042 174.600 -0.018 0.000 1.088 142 S CA -0.395 57.797 58.200 -0.015 0.000 1.099 142 S CB -0.828 62.370 63.200 -0.003 0.000 0.805 142 S HN 0.127 nan 8.310 nan 0.000 0.461 143 M N 2.109 121.691 119.600 -0.031 0.000 2.251 143 M HA 0.103 4.583 4.480 -0.000 0.000 0.343 143 M C 0.420 176.703 176.300 -0.030 0.000 1.245 143 M CA 0.845 56.126 55.300 -0.032 0.000 1.061 143 M CB -0.078 32.490 32.600 -0.054 0.000 1.723 143 M HN 0.466 nan 8.290 nan 0.000 0.449 144 L N 1.217 122.428 121.223 -0.021 0.000 5.188 144 L HA -0.319 4.021 4.340 -0.000 0.000 0.431 144 L C 0.704 177.564 176.870 -0.016 0.000 1.017 144 L CA 0.838 55.666 54.840 -0.019 0.000 1.195 144 L CB -2.347 39.698 42.059 -0.024 0.000 1.860 144 L HN 0.908 nan 8.230 nan 0.000 0.691 145 S N -0.466 115.225 115.700 -0.016 0.000 2.671 145 S HA 0.414 4.884 4.470 -0.000 0.000 0.272 145 S C 1.427 176.023 174.600 -0.008 0.000 1.174 145 S CA 0.031 58.224 58.200 -0.012 0.000 1.004 145 S CB 1.578 64.770 63.200 -0.013 0.000 1.077 145 S HN 0.285 nan 8.310 nan 0.000 0.553 146 S N 0.938 116.635 115.700 -0.006 0.000 2.402 146 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 146 S C 0.870 175.469 174.600 -0.001 0.000 1.021 146 S CA 1.149 59.347 58.200 -0.003 0.000 0.974 146 S CB -1.111 62.087 63.200 -0.002 0.000 0.800 146 S HN 0.842 nan 8.310 nan 0.000 0.484 147 N N 2.297 120.997 118.700 -0.001 0.000 2.313 147 N HA 0.493 5.233 4.740 -0.000 0.000 0.207 147 N C 0.117 175.630 175.510 0.005 0.000 1.141 147 N CA 0.378 53.430 53.050 0.003 0.000 0.830 147 N CB 0.078 38.567 38.487 0.004 0.000 1.008 147 N HN 0.533 nan 8.380 nan 0.000 0.481 148 A N 0.241 123.062 122.820 0.002 0.000 2.520 148 A HA 0.460 4.780 4.320 -0.000 0.000 0.235 148 A C 1.681 179.270 177.584 0.009 0.000 1.065 148 A CA 0.547 52.587 52.037 0.004 0.000 0.764 148 A CB -0.431 18.569 19.000 -0.001 0.000 1.002 148 A HN 0.502 nan 8.150 nan 0.000 0.502 149 G N 0.640 109.449 108.800 0.015 0.000 2.253 149 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.251 149 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.251 149 G C 0.889 175.802 174.900 0.021 0.000 0.998 149 G CA 0.938 46.049 45.100 0.017 0.000 0.621 149 G HN 0.789 nan 8.290 nan 0.000 0.524 150 Q N -0.483 119.330 119.800 0.021 0.000 2.062 150 Q HA 0.321 4.661 4.340 -0.000 0.000 0.196 150 Q C 1.027 177.046 176.000 0.032 0.000 0.967 150 Q CA 1.466 57.282 55.803 0.022 0.000 0.832 150 Q CB 0.324 29.073 28.738 0.018 0.000 0.899 150 Q HN 0.461 nan 8.270 nan 0.000 0.442 151 V N 0.782 120.719 119.914 0.039 0.000 2.513 151 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 151 V C -0.501 175.638 176.094 0.074 0.000 1.035 151 V CA -0.754 61.578 62.300 0.054 0.000 0.889 151 V CB 1.802 33.656 31.823 0.052 0.000 0.988 151 V HN 0.129 nan 8.190 nan 0.000 0.440 152 R N 3.436 123.992 120.500 0.095 0.000 2.514 152 R HA 0.514 4.854 4.340 -0.000 0.000 0.296 152 R C -1.156 175.249 176.300 0.176 0.000 1.012 152 R CA -0.656 55.525 56.100 0.135 0.000 0.897 152 R CB 1.442 31.813 30.300 0.119 0.000 1.184 152 R HN 0.710 nan 8.270 nan 0.000 0.440 153 K N 1.889 122.434 120.400 0.242 0.000 2.244 153 K HA 0.337 4.657 4.320 -0.000 0.000 0.260 153 K C -0.950 175.867 176.600 0.362 0.000 0.951 153 K CA -0.689 55.774 56.287 0.292 0.000 0.826 153 K CB 2.159 34.873 32.500 0.358 0.000 1.108 153 K HN 0.629 nan 8.250 nan 0.000 0.433 154 S N 2.832 118.640 115.700 0.180 0.000 2.561 154 S HA 0.504 4.974 4.470 -0.000 0.000 0.303 154 S C -1.129 173.272 174.600 -0.332 0.000 1.110 154 S CA -0.962 57.199 58.200 -0.064 0.000 1.034 154 S CB 1.040 64.214 63.200 -0.044 0.000 1.010 154 S HN 0.484 nan 8.310 nan 0.000 0.482 155 L N 3.739 124.590 121.223 -0.621 0.000 2.305 155 L HA 0.763 5.103 4.340 -0.000 0.000 0.284 155 L C -0.339 176.192 176.870 -0.566 0.000 1.013 155 L CA 0.107 54.502 54.840 -0.741 0.000 0.819 155 L CB 1.787 43.059 42.059 -1.311 0.000 1.227 155 L HN 0.943 nan 8.230 nan 0.000 0.417 156 S N 5.286 120.750 115.700 -0.393 0.000 2.503 156 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 156 S C -0.537 173.951 174.600 -0.186 0.000 1.087 156 S CA -0.728 57.278 58.200 -0.323 0.000 1.042 156 S CB 1.391 64.452 63.200 -0.232 0.000 1.043 156 S HN 0.521 nan 8.310 nan 0.000 0.489 157 I N 2.376 122.833 120.570 -0.187 0.000 2.420 157 I HA 0.413 4.582 4.170 -0.000 0.000 0.282 157 I C -0.503 175.605 176.117 -0.014 0.000 1.019 157 I CA -0.555 60.692 61.300 -0.089 0.000 1.130 157 I CB 1.496 39.401 38.000 -0.158 0.000 1.262 157 I HN 0.571 nan 8.210 nan 0.000 0.454 158 K N 7.339 127.806 120.400 0.112 0.000 2.324 158 K HA 0.530 4.850 4.320 -0.000 0.000 0.253 158 K C -2.670 174.065 176.600 0.225 0.000 0.932 158 K CA -1.807 54.571 56.287 0.151 0.000 0.799 158 K CB 2.172 34.745 32.500 0.120 0.000 1.154 158 K HN 0.206 nan 8.250 nan 0.000 0.425 159 P HA -0.024 nan 4.420 nan 0.000 0.271 159 P C -1.188 176.083 177.300 -0.049 0.000 1.218 159 P CA -0.353 62.626 63.100 -0.201 0.000 0.780 159 P CB 0.366 31.920 31.700 -0.242 0.000 0.901 160 N N 0.803 119.404 118.700 -0.164 0.000 2.483 160 N HA 0.258 4.998 4.740 -0.000 0.000 0.269 160 N C 1.183 176.685 175.510 -0.014 0.000 1.209 160 N CA -0.541 52.539 53.050 0.051 0.000 0.969 160 N CB -0.185 38.225 38.487 -0.127 0.000 1.173 160 N HN 0.332 nan 8.380 nan 0.000 0.475 161 A N 0.626 123.478 122.820 0.055 0.000 1.908 161 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 161 A C 1.376 178.942 177.584 -0.030 0.000 1.181 161 A CA 1.745 53.786 52.037 0.007 0.000 0.627 161 A CB -0.797 18.216 19.000 0.023 0.000 0.818 161 A HN 0.812 nan 8.150 nan 0.000 0.445 162 D N -1.190 119.188 120.400 -0.036 0.000 2.178 162 D HA 0.034 4.674 4.640 -0.000 0.000 0.201 162 D C 1.550 177.798 176.300 -0.087 0.000 0.980 162 D CA 1.612 55.580 54.000 -0.053 0.000 0.842 162 D CB -0.448 40.321 40.800 -0.051 0.000 0.948 162 D HN 0.794 nan 8.370 nan 0.000 0.472 163 G N 0.265 108.983 108.800 -0.136 0.000 2.157 163 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 163 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 163 G C 0.902 175.678 174.900 -0.206 0.000 0.982 163 G CA 0.680 45.671 45.100 -0.181 0.000 0.650 163 G HN 0.437 nan 8.290 nan 0.000 0.527 164 S N -0.133 115.454 115.700 -0.189 0.000 2.754 164 S HA 0.558 5.028 4.470 -0.000 0.000 0.223 164 S C 1.420 175.884 174.600 -0.227 0.000 0.951 164 S CA 1.004 59.104 58.200 -0.167 0.000 0.954 164 S CB 0.421 63.548 63.200 -0.121 0.000 0.780 164 S HN 2.335 nan 8.310 nan 0.000 0.509 165 G N 0.009 108.584 108.800 -0.375 0.000 2.292 165 G HA2 0.258 4.218 3.960 -0.000 0.000 0.194 165 G HA3 0.258 4.218 3.960 -0.000 0.000 0.194 165 G C -1.756 172.667 174.900 -0.795 0.000 1.329 165 G CA -0.871 43.953 45.100 -0.459 0.000 1.100 165 G HN 0.284 nan 8.290 nan 0.000 0.470 166 Y N -1.176 118.880 120.300 -0.408 0.000 2.615 166 Y HA 0.734 5.284 4.550 -0.000 0.000 0.341 166 Y C -0.640 174.966 175.900 -0.490 0.000 1.089 166 Y CA -0.813 57.050 58.100 -0.396 0.000 1.049 166 Y CB 1.855 40.081 38.460 -0.391 0.000 1.296 166 Y HN 0.482 nan 8.280 nan 0.000 0.470 167 F N 2.395 122.403 119.950 0.096 0.000 2.427 167 F HA 0.587 5.114 4.527 -0.000 0.000 0.346 167 F C -0.273 175.568 175.800 0.068 0.000 1.120 167 F CA -0.631 57.408 58.000 0.065 0.000 1.033 167 F CB 1.014 40.028 39.000 0.024 0.000 1.126 167 F HN 0.087 nan 8.300 nan 0.000 0.462 168 I N 3.415 124.141 120.570 0.260 0.000 2.382 168 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 168 I C -0.730 175.535 176.117 0.246 0.000 1.007 168 I CA -0.409 61.026 61.300 0.225 0.000 1.142 168 I CB 1.337 39.496 38.000 0.265 0.000 1.289 168 I HN 0.561 nan 8.210 nan 0.000 0.453 169 S N 6.668 122.386 115.700 0.030 0.000 2.526 169 S HA 0.716 5.186 4.470 -0.000 0.000 0.293 169 S C -0.924 173.419 174.600 -0.427 0.000 1.092 169 S CA -0.813 57.301 58.200 -0.143 0.000 0.980 169 S CB 2.621 65.775 63.200 -0.077 0.000 1.048 169 S HN 0.423 nan 8.310 nan 0.000 0.483 170 L N 2.118 122.926 121.223 -0.692 0.000 2.313 170 L HA 0.749 5.089 4.340 -0.000 0.000 0.283 170 L C -0.269 176.468 176.870 -0.221 0.000 1.013 170 L CA -0.033 54.449 54.840 -0.598 0.000 0.816 170 L CB 1.770 43.262 42.059 -0.945 0.000 1.236 170 L HN 0.877 nan 8.230 nan 0.000 0.419 171 S N 4.077 119.695 115.700 -0.136 0.000 2.454 171 S HA 0.819 5.289 4.470 -0.000 0.000 0.306 171 S C -1.156 173.464 174.600 0.033 0.000 1.100 171 S CA -0.514 57.654 58.200 -0.053 0.000 1.087 171 S CB 1.076 64.250 63.200 -0.043 0.000 1.019 171 S HN 0.445 nan 8.310 nan 0.000 0.480 172 V N 5.672 125.615 119.914 0.047 0.000 2.409 172 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 172 V C -0.666 175.462 176.094 0.057 0.000 1.017 172 V CA -0.709 61.645 62.300 0.090 0.000 0.841 172 V CB 1.607 33.513 31.823 0.138 0.000 1.003 172 V HN 0.719 nan 8.190 nan 0.000 0.426 173 V N 4.657 124.609 119.914 0.064 0.000 2.328 173 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 173 V C 0.013 176.136 176.094 0.048 0.000 1.021 173 V CA -0.503 61.824 62.300 0.045 0.000 0.838 173 V CB 1.583 33.431 31.823 0.043 0.000 0.999 173 V HN 0.828 nan 8.190 nan 0.000 0.447 174 N N 4.468 123.191 118.700 0.038 0.000 2.444 174 N HA 0.267 5.007 4.740 -0.000 0.000 0.262 174 N C 0.502 176.027 175.510 0.025 0.000 0.974 174 N CA -0.263 52.808 53.050 0.036 0.000 0.933 174 N CB 1.323 39.832 38.487 0.037 0.000 1.137 174 N HN 0.484 nan 8.380 nan 0.000 0.498 175 N N 2.644 121.359 118.700 0.024 0.000 2.412 175 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 175 N C 0.352 175.871 175.510 0.015 0.000 1.101 175 N CA 0.215 53.276 53.050 0.017 0.000 0.881 175 N CB 0.300 38.797 38.487 0.016 0.000 0.969 175 N HN 0.530 nan 8.380 nan 0.000 0.459 176 N N 0.446 119.156 118.700 0.016 0.000 2.220 176 N HA 0.083 4.823 4.740 -0.000 0.000 0.182 176 N C 1.447 176.966 175.510 0.014 0.000 1.023 176 N CA 0.597 53.656 53.050 0.014 0.000 0.856 176 N CB -0.011 38.485 38.487 0.015 0.000 0.997 176 N HN 0.231 nan 8.380 nan 0.000 0.429 177 L N 0.063 121.296 121.223 0.016 0.000 2.607 177 L HA 0.226 4.566 4.340 -0.000 0.000 0.228 177 L C -0.153 176.725 176.870 0.014 0.000 1.123 177 L CA -0.101 54.749 54.840 0.016 0.000 0.890 177 L CB 0.017 42.088 42.059 0.020 0.000 1.103 177 L HN -0.093 nan 8.230 nan 0.000 0.468 178 K N 1.257 121.665 120.400 0.013 0.000 3.096 178 K HA -0.144 4.175 4.320 -0.000 0.000 0.266 178 K C 0.106 176.711 176.600 0.007 0.000 1.043 178 K CA 1.012 57.305 56.287 0.009 0.000 0.758 178 K CB -2.174 30.329 32.500 0.006 0.000 1.260 178 K HN 0.581 nan 8.250 nan 0.000 0.481 179 T N -2.196 112.365 114.554 0.011 0.000 2.918 179 T HA 0.660 5.010 4.350 -0.000 0.000 0.286 179 T C -0.286 174.414 174.700 0.001 0.000 1.026 179 T CA -0.983 61.121 62.100 0.007 0.000 1.031 179 T CB 2.220 71.098 68.868 0.017 0.000 1.046 179 T HN 0.132 nan 8.240 nan 0.000 0.479 180 N N 1.489 120.179 118.700 -0.017 0.000 2.640 180 N HA 0.208 4.948 4.740 -0.000 0.000 0.262 180 N C -1.831 173.632 175.510 -0.079 0.000 1.174 180 N CA -0.344 52.687 53.050 -0.032 0.000 0.791 180 N CB 1.077 39.546 38.487 -0.031 0.000 1.279 180 N HN 0.592 nan 8.380 nan 0.000 0.535 181 D N 1.348 121.691 120.400 -0.095 0.000 2.193 181 D HA 0.378 5.018 4.640 -0.000 0.000 0.249 181 D C -0.134 175.973 176.300 -0.321 0.000 1.034 181 D CA -0.032 53.820 54.000 -0.246 0.000 0.902 181 D CB 1.952 42.634 40.800 -0.196 0.000 1.182 181 D HN 0.414 nan 8.370 nan 0.000 0.436 182 R N 1.822 121.985 120.500 -0.561 0.000 2.518 182 R HA 0.298 4.638 4.340 -0.000 0.000 0.287 182 R C -1.726 174.256 176.300 -0.530 0.000 1.135 182 R CA -0.525 55.325 56.100 -0.418 0.000 0.967 182 R CB 0.420 30.587 30.300 -0.221 0.000 1.212 182 R HN 0.205 nan 8.270 nan 0.000 0.422 183 F N 2.135 122.032 119.950 -0.089 0.000 2.444 183 F HA 0.462 4.989 4.527 -0.000 0.000 0.342 183 F C 0.174 175.958 175.800 -0.028 0.000 1.121 183 F CA -0.770 57.224 58.000 -0.011 0.000 0.997 183 F CB 2.525 41.578 39.000 0.090 0.000 1.130 183 F HN 0.195 nan 8.300 nan 0.000 0.454 184 T N 3.081 117.756 114.554 0.203 0.000 2.829 184 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 184 T C -0.831 174.022 174.700 0.257 0.000 0.999 184 T CA -0.671 61.544 62.100 0.191 0.000 0.983 184 T CB 1.883 70.811 68.868 0.101 0.000 0.968 184 T HN 0.300 nan 8.240 nan 0.000 0.446 185 V N 5.218 125.308 119.914 0.293 0.000 2.525 185 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 185 V C -2.540 173.660 176.094 0.176 0.000 1.034 185 V CA -2.248 60.172 62.300 0.201 0.000 0.863 185 V CB 1.866 33.753 31.823 0.106 0.000 0.999 185 V HN 0.675 nan 8.190 nan 0.000 0.423 186 P HA 0.356 nan 4.420 nan 0.000 0.281 186 P C -0.936 176.327 177.300 -0.061 0.000 1.252 186 P CA -0.191 62.876 63.100 -0.055 0.000 0.778 186 P CB 1.131 32.804 31.700 -0.044 0.000 0.895 187 V N 3.379 123.240 119.914 -0.089 0.000 2.443 187 V HA 0.283 4.403 4.120 -0.000 0.000 0.293 187 V C 0.708 176.810 176.094 0.012 0.000 1.021 187 V CA -0.503 61.806 62.300 0.017 0.000 0.848 187 V CB 1.602 33.499 31.823 0.124 0.000 0.998 187 V HN 0.657 nan 8.190 nan 0.000 0.424 188 T N 1.316 115.884 114.554 0.023 0.000 2.701 188 T HA 0.049 4.399 4.350 -0.000 0.000 0.303 188 T C 1.382 176.128 174.700 0.076 0.000 1.030 188 T CA 0.479 62.583 62.100 0.008 0.000 1.010 188 T CB 0.650 69.527 68.868 0.015 0.000 1.007 188 T HN 0.589 nan 8.240 nan 0.000 0.532 189 T N 1.057 115.632 114.554 0.035 0.000 2.746 189 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 189 T C 2.381 177.156 174.700 0.126 0.000 1.039 189 T CA 1.363 63.515 62.100 0.087 0.000 1.142 189 T CB -0.866 68.016 68.868 0.023 0.000 0.866 189 T HN 0.775 nan 8.240 nan 0.000 0.444 190 A N 1.656 124.523 122.820 0.077 0.000 1.877 190 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 190 A C 2.194 179.824 177.584 0.077 0.000 1.186 190 A CA 1.635 53.709 52.037 0.062 0.000 0.620 190 A CB -0.555 18.471 19.000 0.044 0.000 0.822 190 A HN 0.570 nan 8.150 nan 0.000 0.443 191 E N -1.536 118.738 120.200 0.123 0.000 2.077 191 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 191 E C 1.740 178.427 176.600 0.145 0.000 0.989 191 E CA 1.340 57.849 56.400 0.182 0.000 0.800 191 E CB -0.254 29.561 29.700 0.192 0.000 0.746 191 E HN 0.687 nan 8.360 nan 0.000 0.452 192 F N 1.081 121.038 119.950 0.013 0.000 2.325 192 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 192 F C 2.128 177.863 175.800 -0.107 0.000 1.090 192 F CA 0.889 58.857 58.000 -0.053 0.000 1.392 192 F CB -0.041 38.983 39.000 0.040 0.000 1.053 192 F HN -0.070 nan 8.300 nan 0.000 0.521 193 A N -0.333 122.500 122.820 0.022 0.000 1.902 193 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 193 A C 2.292 179.745 177.584 -0.218 0.000 1.181 193 A CA 1.877 53.866 52.037 -0.080 0.000 0.623 193 A CB -1.289 17.708 19.000 -0.005 0.000 0.818 193 A HN 0.220 nan 8.150 nan 0.000 0.443 194 V N 0.116 119.885 119.914 -0.243 0.000 2.295 194 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 194 V C 2.670 178.448 176.094 -0.527 0.000 1.049 194 V CA 2.341 64.398 62.300 -0.405 0.000 1.024 194 V CB -0.764 30.693 31.823 -0.610 0.000 0.648 194 V HN 0.585 nan 8.190 nan 0.000 0.447 195 M N -0.509 118.721 119.600 -0.616 0.000 2.065 195 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 195 M C 2.464 178.163 176.300 -1.002 0.000 1.069 195 M CA 2.169 56.889 55.300 -0.966 0.000 1.110 195 M CB -0.687 31.210 32.600 -1.172 0.000 1.328 195 M HN 0.214 nan 8.290 nan 0.000 0.405 196 R N 0.080 120.069 120.500 -0.852 0.000 2.103 196 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 196 R C 1.860 178.018 176.300 -0.236 0.000 1.142 196 R CA 2.202 57.984 56.100 -0.531 0.000 0.960 196 R CB -0.395 29.652 30.300 -0.420 0.000 0.858 196 R HN 0.317 nan 8.270 nan 0.000 0.439 197 T N 0.439 114.865 114.554 -0.213 0.000 2.770 197 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 197 T C 1.821 176.517 174.700 -0.006 0.000 1.039 197 T CA 1.236 63.283 62.100 -0.088 0.000 1.142 197 T CB -0.226 68.577 68.868 -0.108 0.000 0.868 197 T HN 0.475 nan 8.240 nan 0.000 0.435 198 A N 1.210 123.994 122.820 -0.060 0.000 1.898 198 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 198 A C 1.940 179.724 177.584 0.333 0.000 1.181 198 A CA 1.226 53.313 52.037 0.084 0.000 0.620 198 A CB -0.852 18.148 19.000 -0.001 0.000 0.819 198 A HN 0.402 nan 8.150 nan 0.000 0.442 199 F N 0.922 120.850 119.950 -0.037 0.000 2.146 199 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 199 F C 2.818 178.624 175.800 0.011 0.000 1.096 199 F CA 0.924 58.914 58.000 -0.016 0.000 1.275 199 F CB -1.228 37.732 39.000 -0.066 0.000 1.008 199 F HN 0.152 nan 8.300 nan 0.000 0.480 200 S N 0.190 116.011 115.700 0.202 0.000 2.368 200 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 200 S C 1.941 176.627 174.600 0.143 0.000 1.030 200 S CA 1.203 59.476 58.200 0.122 0.000 0.999 200 S CB -0.860 62.388 63.200 0.078 0.000 0.844 200 S HN 0.400 nan 8.310 nan 0.000 0.459 201 F N 2.446 122.430 119.950 0.056 0.000 2.134 201 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 201 F C 2.207 178.076 175.800 0.116 0.000 1.097 201 F CA 1.183 59.224 58.000 0.068 0.000 1.264 201 F CB -0.516 38.496 39.000 0.021 0.000 1.001 201 F HN 0.177 nan 8.300 nan 0.000 0.479 202 A N 0.044 122.937 122.820 0.121 0.000 2.067 202 A HA -0.016 4.303 4.320 -0.000 0.000 0.217 202 A C 1.986 179.578 177.584 0.014 0.000 1.156 202 A CA 1.009 53.057 52.037 0.019 0.000 0.683 202 A CB -1.006 18.036 19.000 0.071 0.000 0.808 202 A HN 0.475 nan 8.150 nan 0.000 0.455 203 L N 0.706 121.927 121.223 -0.003 0.000 2.013 203 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 203 L C -0.883 175.932 176.870 -0.091 0.000 1.073 203 L CA 2.456 57.264 54.840 -0.053 0.000 0.753 203 L CB -1.229 40.794 42.059 -0.059 0.000 0.890 203 L HN 0.166 nan 8.230 nan 0.000 0.432 204 P HA -0.095 nan 4.420 nan 0.000 0.221 204 P C 0.955 178.190 177.300 -0.107 0.000 1.150 204 P CA 1.493 64.508 63.100 -0.141 0.000 0.800 204 P CB -0.057 31.556 31.700 -0.145 0.000 0.787 205 H N -0.575 118.438 119.070 -0.096 0.000 2.372 205 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 205 H C 1.900 177.232 175.328 0.006 0.000 1.065 205 H CA 1.180 57.203 56.048 -0.043 0.000 1.364 205 H CB -1.058 28.642 29.762 -0.104 0.000 1.406 205 H HN 0.153 nan 8.280 nan 0.000 0.521 206 I N -1.893 118.729 120.570 0.086 0.000 2.614 206 I HA -0.124 4.046 4.170 -0.000 0.000 0.258 206 I C 1.476 177.601 176.117 0.012 0.000 1.189 206 I CA 1.431 62.749 61.300 0.030 0.000 1.462 206 I CB -0.273 37.710 38.000 -0.027 0.000 1.092 206 I HN 0.114 nan 8.210 nan 0.000 0.442 207 M N 1.204 120.806 119.600 0.002 0.000 2.558 207 M HA 0.256 4.736 4.480 -0.000 0.000 0.255 207 M C 1.588 178.017 176.300 0.216 0.000 1.113 207 M CA 0.994 56.304 55.300 0.017 0.000 1.097 207 M CB 0.137 32.624 32.600 -0.188 0.000 1.426 207 M HN 0.566 nan 8.290 nan 0.000 0.488 208 G N -0.704 108.242 108.800 0.243 0.000 2.148 208 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 208 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 208 G C 0.168 175.282 174.900 0.356 0.000 0.981 208 G CA 0.071 45.402 45.100 0.386 0.000 0.670 208 G HN 0.550 nan 8.290 nan 0.000 0.528 209 W N 1.530 122.874 121.300 0.074 0.000 2.825 209 W HA 0.181 4.841 4.660 -0.000 0.000 0.243 209 W C 1.919 178.456 176.519 0.030 0.000 1.293 209 W CA 0.819 58.291 57.345 0.211 0.000 1.403 209 W CB -0.076 29.491 29.460 0.179 0.000 1.134 209 W HN 0.562 nan 8.180 nan 0.000 0.666 210 D N -0.751 119.643 120.400 -0.009 0.000 2.363 210 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 210 D C 1.612 177.824 176.300 -0.147 0.000 1.020 210 D CA 0.508 54.395 54.000 -0.189 0.000 0.892 210 D CB -0.173 40.326 40.800 -0.501 0.000 0.900 210 D HN 0.055 nan 8.370 nan 0.000 0.531 211 R N -0.195 120.169 120.500 -0.227 0.000 2.246 211 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 211 R C 0.252 176.312 176.300 -0.400 0.000 0.984 211 R CA -0.046 55.824 56.100 -0.385 0.000 1.015 211 R CB -0.464 29.483 30.300 -0.589 0.000 0.930 211 R HN 0.251 nan 8.270 nan 0.000 0.475 212 F N 1.478 121.353 119.950 -0.124 0.000 2.626 212 F HA 0.184 4.710 4.527 -0.000 0.000 0.353 212 F C 0.165 175.903 175.800 -0.104 0.000 1.230 212 F CA 0.056 57.969 58.000 -0.145 0.000 1.298 212 F CB 0.460 39.320 39.000 -0.233 0.000 1.670 212 F HN -0.358 nan 8.300 nan 0.000 0.633 213 T N 0.821 115.391 114.554 0.027 0.000 2.861 213 T HA 0.209 4.559 4.350 -0.000 0.000 0.287 213 T C -0.115 174.587 174.700 0.003 0.000 1.003 213 T CA -1.017 61.091 62.100 0.013 0.000 0.977 213 T CB 1.059 69.921 68.868 -0.010 0.000 0.996 213 T HN 0.121 nan 8.240 nan 0.000 0.448 214 N N 3.648 122.353 118.700 0.008 0.000 2.416 214 N HA 0.204 4.944 4.740 -0.000 0.000 0.271 214 N C 0.538 176.046 175.510 -0.004 0.000 1.245 214 N CA 0.358 53.409 53.050 0.001 0.000 0.940 214 N CB 0.037 38.526 38.487 0.002 0.000 1.175 214 N HN 0.626 nan 8.380 nan 0.000 0.483 215 R N 0.000 120.493 120.500 -0.011 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 215 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535