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 2bj7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELIRFSISI PSKLLEKFDQ IIEEIGYENR SEAIRDLIRD FIIRHEWEVG DATA SEQUENCE NEEVAGTITI VYNHDEGDVV KALLDLQHEY LDEIISSLHV HMDEHNCLEV DATA SEQUENCE IVVKGEAKKI KMIADKLLSL KGVKHGKLVM TSTGKELV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 E N 4.405 124.619 120.200 0.024 0.000 2.287 2 E HA 0.572 4.923 4.350 0.001 0.000 0.274 2 E C -1.937 174.684 176.600 0.035 0.000 0.896 2 E CA -0.526 55.890 56.400 0.026 0.000 0.788 2 E CB 1.499 31.213 29.700 0.023 0.000 1.244 2 E HN 0.873 nan 8.360 nan 0.000 0.408 3 L N 5.566 126.812 121.223 0.038 0.000 2.289 3 L HA 0.524 4.864 4.340 0.001 0.000 0.285 3 L C -0.162 176.745 176.870 0.062 0.000 1.049 3 L CA -0.755 54.115 54.840 0.050 0.000 0.804 3 L CB 1.214 43.298 42.059 0.041 0.000 1.195 3 L HN 0.537 nan 8.230 nan 0.000 0.428 4 I N 3.898 124.524 120.570 0.094 0.000 2.362 4 I HA 0.368 4.538 4.170 0.001 0.000 0.289 4 I C -0.020 176.218 176.117 0.200 0.000 0.994 4 I CA -0.483 60.891 61.300 0.124 0.000 1.158 4 I CB 1.723 39.789 38.000 0.111 0.000 1.315 4 I HN 0.565 nan 8.210 nan 0.000 0.451 5 R N 7.128 127.720 120.500 0.152 0.000 2.346 5 R HA 0.642 4.982 4.340 0.001 0.000 0.311 5 R C -1.446 174.968 176.300 0.189 0.000 0.983 5 R CA -0.342 55.821 56.100 0.105 0.000 0.880 5 R CB 0.967 31.282 30.300 0.025 0.000 1.100 5 R HN 0.533 nan 8.270 nan 0.000 0.453 6 F N -0.203 119.742 119.950 -0.008 0.000 2.662 6 F HA 0.604 5.131 4.527 0.001 0.000 0.312 6 F C -1.230 174.561 175.800 -0.015 0.000 1.113 6 F CA -1.067 56.926 58.000 -0.012 0.000 0.951 6 F CB 1.437 40.427 39.000 -0.016 0.000 1.344 6 F HN 0.210 nan 8.300 nan 0.000 0.462 7 S N 1.683 117.417 115.700 0.056 0.000 2.593 7 S HA 0.880 5.350 4.470 0.001 0.000 0.297 7 S C -0.536 174.099 174.600 0.059 0.000 1.112 7 S CA -0.644 57.533 58.200 -0.039 0.000 1.043 7 S CB 1.430 64.627 63.200 -0.005 0.000 1.054 7 S HN 0.762 nan 8.310 nan 0.000 0.516 8 I N -1.597 118.965 120.570 -0.015 0.000 2.994 8 I HA 0.709 4.879 4.170 0.001 0.000 0.306 8 I C -1.059 175.050 176.117 -0.014 0.000 1.195 8 I CA -0.769 60.545 61.300 0.024 0.000 1.001 8 I CB 2.376 40.394 38.000 0.030 0.000 1.244 8 I HN 0.361 nan 8.210 nan 0.000 0.437 9 S N 4.929 120.622 115.700 -0.011 0.000 2.552 9 S HA 0.681 5.151 4.470 0.001 0.000 0.314 9 S C -0.539 174.041 174.600 -0.033 0.000 1.099 9 S CA -0.517 57.671 58.200 -0.021 0.000 1.070 9 S CB 1.121 64.313 63.200 -0.013 0.000 0.998 9 S HN 0.353 nan 8.310 nan 0.000 0.474 10 I N 3.466 124.013 120.570 -0.039 0.000 2.530 10 I HA 0.429 4.600 4.170 0.001 0.000 0.297 10 I C -2.361 173.734 176.117 -0.037 0.000 1.011 10 I CA -2.848 58.420 61.300 -0.052 0.000 1.107 10 I CB 0.920 38.875 38.000 -0.076 0.000 1.285 10 I HN 0.302 nan 8.210 nan 0.000 0.436 11 P HA 0.026 nan 4.420 nan 0.000 0.261 11 P C 1.067 178.358 177.300 -0.015 0.000 1.183 11 P CA 0.247 63.332 63.100 -0.024 0.000 0.761 11 P CB 0.529 32.214 31.700 -0.025 0.000 0.785 12 S N 3.655 119.350 115.700 -0.008 0.000 2.372 12 S HA -0.247 4.223 4.470 0.001 0.000 0.227 12 S C 1.607 176.211 174.600 0.007 0.000 1.044 12 S CA 1.116 59.316 58.200 -0.001 0.000 1.050 12 S CB -0.500 62.699 63.200 -0.001 0.000 0.901 12 S HN 0.323 nan 8.310 nan 0.000 0.447 13 K N 0.822 121.225 120.400 0.005 0.000 2.155 13 K HA 0.197 4.518 4.320 0.001 0.000 0.203 13 K C 2.084 178.696 176.600 0.020 0.000 1.052 13 K CA 0.661 56.955 56.287 0.012 0.000 0.948 13 K CB -0.855 31.649 32.500 0.008 0.000 0.728 13 K HN 0.415 nan 8.250 nan 0.000 0.448 14 L N 1.077 122.306 121.223 0.010 0.000 2.027 14 L HA -0.116 4.224 4.340 0.001 0.000 0.206 14 L C 2.161 179.057 176.870 0.044 0.000 1.074 14 L CA 1.265 56.111 54.840 0.010 0.000 0.745 14 L CB -0.663 41.380 42.059 -0.027 0.000 0.898 14 L HN 0.039 nan 8.230 nan 0.000 0.433 15 L N -0.180 121.064 121.223 0.034 0.000 2.046 15 L HA -0.224 4.117 4.340 0.001 0.000 0.208 15 L C 2.509 179.451 176.870 0.119 0.000 1.077 15 L CA 2.116 57.007 54.840 0.085 0.000 0.747 15 L CB -0.757 41.328 42.059 0.044 0.000 0.896 15 L HN 0.558 nan 8.230 nan 0.000 0.432 16 E N -0.649 119.591 120.200 0.067 0.000 2.077 16 E HA -0.316 4.035 4.350 0.001 0.000 0.193 16 E C 2.147 178.783 176.600 0.060 0.000 0.989 16 E CA 1.306 57.737 56.400 0.051 0.000 0.800 16 E CB -0.047 29.670 29.700 0.029 0.000 0.746 16 E HN 0.328 nan 8.360 nan 0.000 0.452 17 K N 0.303 120.748 120.400 0.075 0.000 2.057 17 K HA -0.161 4.160 4.320 0.001 0.000 0.206 17 K C 1.813 178.484 176.600 0.117 0.000 1.050 17 K CA 1.287 57.620 56.287 0.076 0.000 0.935 17 K CB -0.752 31.790 32.500 0.071 0.000 0.715 17 K HN 0.183 nan 8.250 nan 0.000 0.439 18 F N 1.935 121.873 119.950 -0.020 0.000 2.069 18 F HA -0.190 4.337 4.527 0.001 0.000 0.298 18 F C 1.546 177.330 175.800 -0.028 0.000 1.113 18 F CA 2.083 60.065 58.000 -0.029 0.000 1.214 18 F CB -0.546 38.427 39.000 -0.044 0.000 0.978 18 F HN 0.131 nan 8.300 nan 0.000 0.474 19 D N -0.103 120.274 120.400 -0.039 0.000 2.149 19 D HA -0.243 4.397 4.640 0.001 0.000 0.198 19 D C 2.221 178.443 176.300 -0.130 0.000 0.990 19 D CA 1.434 55.346 54.000 -0.146 0.000 0.839 19 D CB -0.607 40.173 40.800 -0.033 0.000 0.948 19 D HN 0.511 nan 8.370 nan 0.000 0.460 20 Q N 0.300 120.063 119.800 -0.061 0.000 2.050 20 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 20 Q C 2.383 178.347 176.000 -0.060 0.000 0.980 20 Q CA 1.066 56.843 55.803 -0.043 0.000 0.840 20 Q CB -0.105 28.626 28.738 -0.012 0.000 0.898 20 Q HN 0.277 nan 8.270 nan 0.000 0.424 21 I N 1.449 121.977 120.570 -0.070 0.000 2.142 21 I HA -0.290 3.880 4.170 0.001 0.000 0.240 21 I C 2.559 178.622 176.117 -0.091 0.000 1.078 21 I CA 1.317 62.581 61.300 -0.060 0.000 1.343 21 I CB -0.548 37.438 38.000 -0.023 0.000 1.046 21 I HN 0.426 nan 8.210 nan 0.000 0.405 22 I N -0.710 119.720 120.570 -0.233 0.000 2.423 22 I HA -0.265 3.905 4.170 0.001 0.000 0.254 22 I C 2.351 178.459 176.117 -0.016 0.000 1.151 22 I CA 1.733 62.939 61.300 -0.157 0.000 1.421 22 I CB -0.605 37.090 38.000 -0.508 0.000 1.079 22 I HN 0.330 nan 8.210 nan 0.000 0.431 23 E N 1.646 121.805 120.200 -0.067 0.000 2.047 23 E HA -0.294 4.056 4.350 0.001 0.000 0.191 23 E C 2.130 178.720 176.600 -0.016 0.000 0.987 23 E CA 1.346 57.728 56.400 -0.029 0.000 0.799 23 E CB -0.046 29.630 29.700 -0.040 0.000 0.752 23 E HN 0.519 nan 8.360 nan 0.000 0.449 24 E N 0.805 120.993 120.200 -0.020 0.000 2.110 24 E HA -0.156 4.194 4.350 0.001 0.000 0.193 24 E C 1.903 178.496 176.600 -0.013 0.000 0.988 24 E CA 1.286 57.678 56.400 -0.015 0.000 0.804 24 E CB -0.227 29.465 29.700 -0.013 0.000 0.745 24 E HN 0.436 nan 8.360 nan 0.000 0.458 25 I N -1.385 119.186 120.570 0.002 0.000 2.315 25 I HA -0.095 4.076 4.170 0.001 0.000 0.248 25 I C 1.684 177.764 176.117 -0.062 0.000 1.117 25 I CA 1.282 62.578 61.300 -0.007 0.000 1.404 25 I CB -0.051 37.983 38.000 0.057 0.000 1.071 25 I HN 0.425 nan 8.210 nan 0.000 0.419 26 G N -1.243 107.527 108.800 -0.050 0.000 2.370 26 G HA2 -0.183 3.777 3.960 0.001 0.000 0.174 26 G HA3 -0.183 3.777 3.960 0.001 0.000 0.174 26 G C -0.015 174.821 174.900 -0.107 0.000 1.002 26 G CA -0.709 44.336 45.100 -0.092 0.000 0.730 26 G HN 0.160 nan 8.290 nan 0.000 0.497 27 Y N 1.654 121.916 120.300 -0.063 0.000 2.497 27 Y HA 0.273 4.823 4.550 0.001 0.000 0.334 27 Y C 1.830 177.694 175.900 -0.059 0.000 1.199 27 Y CA 0.487 58.549 58.100 -0.062 0.000 1.425 27 Y CB 0.731 39.134 38.460 -0.094 0.000 1.291 27 Y HN 0.063 nan 8.280 nan 0.000 0.562 28 E N 1.622 121.899 120.200 0.128 0.000 2.152 28 E HA -0.112 4.238 4.350 0.001 0.000 0.192 28 E C -0.310 176.319 176.600 0.047 0.000 0.983 28 E CA 0.950 57.386 56.400 0.060 0.000 0.818 28 E CB -0.020 29.706 29.700 0.044 0.000 0.758 28 E HN 0.804 nan 8.360 nan 0.000 0.467 29 N N -2.173 116.564 118.700 0.062 0.000 2.961 29 N HA 0.089 4.830 4.740 0.001 0.000 0.245 29 N C 0.100 175.584 175.510 -0.044 0.000 1.404 29 N CA -0.681 52.372 53.050 0.004 0.000 0.880 29 N CB 1.018 39.509 38.487 0.007 0.000 1.461 29 N HN -0.278 nan 8.380 nan 0.000 0.510 30 R N 0.118 120.582 120.500 -0.060 0.000 2.105 30 R HA -0.072 4.268 4.340 0.001 0.000 0.239 30 R C 0.593 176.893 176.300 -0.002 0.000 1.135 30 R CA 2.104 58.177 56.100 -0.045 0.000 0.967 30 R CB -0.394 29.919 30.300 0.021 0.000 0.861 30 R HN 0.674 nan 8.270 nan 0.000 0.442 31 S N 0.471 116.164 115.700 -0.012 0.000 2.383 31 S HA -0.119 4.351 4.470 0.001 0.000 0.227 31 S C 1.575 176.175 174.600 -0.001 0.000 1.026 31 S CA 1.254 59.446 58.200 -0.013 0.000 0.981 31 S CB -0.135 63.052 63.200 -0.022 0.000 0.818 31 S HN 0.356 nan 8.310 nan 0.000 0.472 32 E N 1.921 122.125 120.200 0.007 0.000 2.072 32 E HA 0.011 4.362 4.350 0.001 0.000 0.191 32 E C 2.054 178.634 176.600 -0.033 0.000 0.985 32 E CA 1.245 57.677 56.400 0.055 0.000 0.801 32 E CB -0.480 29.314 29.700 0.158 0.000 0.750 32 E HN 0.398 nan 8.360 nan 0.000 0.452 33 A N 0.384 123.016 122.820 -0.313 0.000 1.902 33 A HA -0.129 4.192 4.320 0.001 0.000 0.217 33 A C 2.323 179.841 177.584 -0.110 0.000 1.181 33 A CA 1.436 53.079 52.037 -0.657 0.000 0.623 33 A CB -0.658 17.776 19.000 -0.943 0.000 0.818 33 A HN 0.329 nan 8.150 nan 0.000 0.443 34 I N -1.111 119.476 120.570 0.028 0.000 2.315 34 I HA -0.226 3.944 4.170 0.001 0.000 0.248 34 I C 2.734 178.871 176.117 0.034 0.000 1.117 34 I CA 1.094 62.420 61.300 0.043 0.000 1.404 34 I CB -0.347 37.665 38.000 0.020 0.000 1.071 34 I HN 0.286 nan 8.210 nan 0.000 0.419 35 R N 0.519 121.045 120.500 0.042 0.000 2.096 35 R HA -0.166 4.174 4.340 0.001 0.000 0.235 35 R C 1.823 178.174 176.300 0.086 0.000 1.127 35 R CA 1.402 57.544 56.100 0.070 0.000 0.968 35 R CB -0.284 30.059 30.300 0.072 0.000 0.861 35 R HN 0.320 nan 8.270 nan 0.000 0.440 36 D N 0.665 121.118 120.400 0.089 0.000 2.117 36 D HA -0.099 4.542 4.640 0.001 0.000 0.198 36 D C 1.944 178.313 176.300 0.114 0.000 0.982 36 D CA 0.895 54.970 54.000 0.125 0.000 0.828 36 D CB -0.059 40.855 40.800 0.190 0.000 0.967 36 D HN 0.135 nan 8.370 nan 0.000 0.464 37 L N 0.282 121.557 121.223 0.085 0.000 2.046 37 L HA -0.146 4.194 4.340 0.001 0.000 0.208 37 L C 2.465 179.398 176.870 0.106 0.000 1.077 37 L CA 0.778 55.666 54.840 0.080 0.000 0.747 37 L CB -0.318 41.751 42.059 0.017 0.000 0.896 37 L HN 0.066 nan 8.230 nan 0.000 0.432 38 I N -0.709 119.915 120.570 0.090 0.000 2.315 38 I HA -0.254 3.917 4.170 0.001 0.000 0.248 38 I C 2.781 179.010 176.117 0.186 0.000 1.117 38 I CA 1.079 62.453 61.300 0.123 0.000 1.404 38 I CB -0.269 37.784 38.000 0.088 0.000 1.071 38 I HN 0.197 nan 8.210 nan 0.000 0.419 39 R N 0.489 121.076 120.500 0.146 0.000 2.081 39 R HA -0.217 4.124 4.340 0.001 0.000 0.235 39 R C 1.971 178.363 176.300 0.154 0.000 1.131 39 R CA 2.031 58.215 56.100 0.140 0.000 0.960 39 R CB -0.402 29.968 30.300 0.117 0.000 0.856 39 R HN 0.335 nan 8.270 nan 0.000 0.436 40 D N -0.027 120.467 120.400 0.157 0.000 2.117 40 D HA -0.204 4.436 4.640 0.001 0.000 0.197 40 D C 1.627 178.034 176.300 0.177 0.000 0.987 40 D CA 1.020 55.107 54.000 0.145 0.000 0.829 40 D CB -0.087 40.792 40.800 0.132 0.000 0.961 40 D HN 0.160 nan 8.370 nan 0.000 0.460 41 F N 0.531 120.515 119.950 0.057 0.000 2.134 41 F HA -0.055 4.472 4.527 0.001 0.000 0.299 41 F C 1.990 177.843 175.800 0.089 0.000 1.097 41 F CA 1.256 59.290 58.000 0.057 0.000 1.264 41 F CB -0.072 38.946 39.000 0.030 0.000 1.001 41 F HN -0.002 nan 8.300 nan 0.000 0.479 42 I N 0.022 120.688 120.570 0.160 0.000 2.315 42 I HA -0.288 3.883 4.170 0.001 0.000 0.248 42 I C 2.252 178.422 176.117 0.089 0.000 1.117 42 I CA 1.166 62.514 61.300 0.081 0.000 1.404 42 I CB -0.404 37.676 38.000 0.134 0.000 1.071 42 I HN 0.179 nan 8.210 nan 0.000 0.419 43 I N 0.405 121.045 120.570 0.117 0.000 2.252 43 I HA -0.260 3.910 4.170 0.001 0.000 0.245 43 I C 2.699 178.947 176.117 0.217 0.000 1.102 43 I CA 1.266 62.672 61.300 0.176 0.000 1.385 43 I CB -0.331 37.773 38.000 0.173 0.000 1.064 43 I HN 0.116 nan 8.210 nan 0.000 0.414 44 R N -0.339 120.212 120.500 0.085 0.000 2.091 44 R HA -0.249 4.091 4.340 0.001 0.000 0.238 44 R C 2.381 178.711 176.300 0.051 0.000 1.136 44 R CA 1.742 57.865 56.100 0.039 0.000 0.959 44 R CB -0.522 29.746 30.300 -0.054 0.000 0.856 44 R HN 0.389 nan 8.270 nan 0.000 0.437 45 H N 0.384 119.367 119.070 -0.145 0.000 2.421 45 H HA -0.083 4.474 4.556 0.001 0.000 0.298 45 H C 1.829 177.139 175.328 -0.030 0.000 1.087 45 H CA 1.783 57.742 56.048 -0.148 0.000 1.330 45 H CB 0.127 29.738 29.762 -0.252 0.000 1.388 45 H HN 0.240 nan 8.280 nan 0.000 0.526 46 E N -0.835 119.379 120.200 0.023 0.000 2.150 46 E HA -0.170 4.180 4.350 0.001 0.000 0.193 46 E C 1.112 177.651 176.600 -0.100 0.000 0.985 46 E CA 1.064 57.438 56.400 -0.044 0.000 0.814 46 E CB -0.136 29.580 29.700 0.026 0.000 0.752 46 E HN 0.606 nan 8.360 nan 0.000 0.466 47 W N 0.744 121.974 121.300 -0.117 0.000 2.905 47 W HA 0.077 4.737 4.660 0.001 0.000 0.251 47 W C 1.693 178.137 176.519 -0.124 0.000 1.305 47 W CA 0.339 57.625 57.345 -0.098 0.000 1.465 47 W CB 0.398 29.817 29.460 -0.068 0.000 1.122 47 W HN 0.140 nan 8.180 nan 0.000 0.659 48 E N -1.029 119.168 120.200 -0.005 0.000 2.162 48 E HA 0.057 4.407 4.350 0.001 0.000 0.193 48 E C 0.005 176.507 176.600 -0.164 0.000 0.953 48 E CA 0.565 56.918 56.400 -0.078 0.000 0.849 48 E CB 0.268 29.904 29.700 -0.107 0.000 0.810 48 E HN -0.192 nan 8.360 nan 0.000 0.470 49 V N 0.477 120.200 119.914 -0.319 0.000 2.656 49 V HA 0.670 4.790 4.120 0.001 0.000 0.307 49 V C 0.203 176.167 176.094 -0.217 0.000 1.051 49 V CA -0.171 61.965 62.300 -0.273 0.000 0.893 49 V CB 1.226 32.837 31.823 -0.353 0.000 0.999 49 V HN 0.506 nan 8.190 nan 0.000 0.426 50 G N 3.865 112.586 108.800 -0.132 0.000 2.498 50 G HA2 -0.120 3.840 3.960 0.001 0.000 0.651 50 G HA3 -0.120 3.840 3.960 0.001 0.000 0.651 50 G C -0.357 174.477 174.900 -0.109 0.000 1.284 50 G CA -0.104 44.934 45.100 -0.104 0.000 0.950 50 G HN 0.621 nan 8.290 nan 0.000 0.511 51 N N 0.722 119.364 118.700 -0.098 0.000 2.194 51 N HA 0.100 4.841 4.740 0.001 0.000 0.231 51 N C 0.450 175.890 175.510 -0.117 0.000 1.247 51 N CA 0.304 53.292 53.050 -0.103 0.000 0.884 51 N CB 0.820 39.264 38.487 -0.072 0.000 1.146 51 N HN 0.860 nan 8.380 nan 0.000 0.516 52 E N 1.384 121.511 120.200 -0.122 0.000 2.415 52 E HA -0.030 4.321 4.350 0.001 0.000 0.262 52 E C -0.026 176.472 176.600 -0.170 0.000 1.038 52 E CA 0.105 56.434 56.400 -0.118 0.000 0.921 52 E CB 1.288 30.931 29.700 -0.096 0.000 0.950 52 E HN 0.142 nan 8.360 nan 0.000 0.438 53 E N 1.224 121.341 120.200 -0.138 0.000 2.384 53 E HA 0.196 4.546 4.350 0.001 0.000 0.266 53 E C -0.150 176.329 176.600 -0.203 0.000 1.012 53 E CA -0.384 55.920 56.400 -0.160 0.000 0.901 53 E CB 0.766 30.408 29.700 -0.097 0.000 0.967 53 E HN 0.460 nan 8.360 nan 0.000 0.435 54 V N 0.294 120.027 119.914 -0.302 0.000 3.155 54 V HA 0.971 5.091 4.120 0.001 0.000 0.313 54 V C -0.709 175.299 176.094 -0.143 0.000 1.162 54 V CA -0.644 61.462 62.300 -0.324 0.000 1.048 54 V CB 1.518 32.782 31.823 -0.932 0.000 1.092 54 V HN 0.746 nan 8.190 nan 0.000 0.447 55 A N -0.585 122.281 122.820 0.077 0.000 2.515 55 A HA 1.077 5.398 4.320 0.001 0.000 0.296 55 A C -0.115 177.685 177.584 0.361 0.000 1.094 55 A CA -0.133 51.998 52.037 0.156 0.000 0.718 55 A CB 1.643 20.703 19.000 0.101 0.000 1.307 55 A HN 2.322 nan 8.150 nan 0.000 0.408 56 G N -0.779 108.180 108.800 0.265 0.000 2.600 56 G HA2 0.769 4.729 3.960 0.001 0.000 0.293 56 G HA3 0.769 4.729 3.960 0.001 0.000 0.293 56 G C -0.831 174.134 174.900 0.109 0.000 1.408 56 G CA 0.244 45.478 45.100 0.223 0.000 0.782 56 G HN 1.639 nan 8.290 nan 0.000 0.482 57 T N -1.976 112.609 114.554 0.053 0.000 2.909 57 T HA 0.731 5.082 4.350 0.001 0.000 0.299 57 T C -0.880 173.826 174.700 0.010 0.000 1.073 57 T CA -0.629 61.489 62.100 0.030 0.000 0.999 57 T CB 1.824 70.703 68.868 0.019 0.000 1.098 57 T HN 0.560 nan 8.240 nan 0.000 0.477 58 I N 2.215 122.794 120.570 0.015 0.000 2.411 58 I HA 0.343 4.513 4.170 0.001 0.000 0.284 58 I C -0.208 175.920 176.117 0.019 0.000 1.012 58 I CA -0.701 60.605 61.300 0.010 0.000 1.119 58 I CB 2.033 40.040 38.000 0.012 0.000 1.261 58 I HN 0.674 nan 8.210 nan 0.000 0.448 59 T N 7.536 122.099 114.554 0.014 0.000 2.767 59 T HA 0.678 5.028 4.350 0.001 0.000 0.284 59 T C -0.140 174.584 174.700 0.041 0.000 0.973 59 T CA -0.303 61.808 62.100 0.018 0.000 0.996 59 T CB 0.898 69.768 68.868 0.003 0.000 0.927 59 T HN 0.497 nan 8.240 nan 0.000 0.456 60 I N -0.304 120.302 120.570 0.060 0.000 2.969 60 I HA 0.915 5.085 4.170 0.001 0.000 0.307 60 I C -1.365 174.806 176.117 0.090 0.000 1.149 60 I CA -1.391 59.975 61.300 0.110 0.000 1.008 60 I CB 2.252 40.355 38.000 0.171 0.000 1.232 60 I HN 0.239 nan 8.210 nan 0.000 0.435 61 V N 3.998 123.986 119.914 0.124 0.000 2.638 61 V HA 0.645 4.765 4.120 0.001 0.000 0.306 61 V C -1.170 174.988 176.094 0.107 0.000 1.052 61 V CA -0.393 61.921 62.300 0.023 0.000 0.885 61 V CB 1.742 33.635 31.823 0.117 0.000 0.999 61 V HN 0.874 nan 8.190 nan 0.000 0.424 62 Y N 1.617 121.941 120.300 0.039 0.000 2.689 62 Y HA 0.593 5.144 4.550 0.001 0.000 0.333 62 Y C -0.841 175.105 175.900 0.077 0.000 1.208 62 Y CA -1.385 56.737 58.100 0.038 0.000 1.055 62 Y CB 1.502 39.984 38.460 0.038 0.000 1.304 62 Y HN 0.479 nan 8.280 nan 0.000 0.455 63 N N 1.637 120.497 118.700 0.267 0.000 2.457 63 N HA 0.066 4.807 4.740 0.001 0.000 0.250 63 N C 0.722 176.386 175.510 0.257 0.000 0.982 63 N CA -0.237 52.905 53.050 0.154 0.000 0.941 63 N CB 0.408 38.912 38.487 0.029 0.000 1.120 63 N HN 1.055 nan 8.380 nan 0.000 0.505 64 H N 2.212 121.498 119.070 0.361 0.000 2.518 64 H HA -0.014 4.542 4.556 0.000 0.000 0.289 64 H C -0.328 175.120 175.328 0.200 0.000 1.051 64 H CA 0.678 56.944 56.048 0.364 0.000 1.280 64 H CB 0.421 30.409 29.762 0.376 0.000 1.380 64 H HN 0.485 nan 8.280 nan 0.000 0.566 65 D N 0.935 121.183 120.400 -0.254 0.000 2.333 65 D HA -0.004 4.636 4.640 0.001 0.000 0.208 65 D C 0.207 176.470 176.300 -0.062 0.000 0.984 65 D CA 0.295 54.215 54.000 -0.134 0.000 0.873 65 D CB 0.367 41.055 40.800 -0.188 0.000 0.935 65 D HN 0.389 nan 8.370 nan 0.000 0.521 66 E N 1.006 121.177 120.200 -0.047 0.000 2.289 66 E HA 0.340 4.691 4.350 0.001 0.000 0.278 66 E C 1.237 177.833 176.600 -0.006 0.000 1.032 66 E CA -0.151 56.229 56.400 -0.033 0.000 0.854 66 E CB 1.057 30.739 29.700 -0.029 0.000 1.046 66 E HN 0.133 nan 8.360 nan 0.000 0.409 67 G N 4.517 113.309 108.800 -0.013 0.000 2.602 67 G HA2 -0.350 3.611 3.960 0.001 0.000 0.317 67 G HA3 -0.350 3.611 3.960 0.001 0.000 0.317 67 G C 0.184 175.084 174.900 -0.000 0.000 1.327 67 G CA 0.742 45.837 45.100 -0.008 0.000 0.971 67 G HN 0.699 nan 8.290 nan 0.000 0.540 68 D N -0.484 119.912 120.400 -0.006 0.000 2.559 68 D HA 0.311 4.951 4.640 0.001 0.000 0.234 68 D C 1.665 177.950 176.300 -0.025 0.000 1.226 68 D CA 0.571 54.567 54.000 -0.007 0.000 0.830 68 D CB 0.413 41.209 40.800 -0.008 0.000 1.028 68 D HN 0.571 nan 8.370 nan 0.000 0.492 69 V N 0.080 119.971 119.914 -0.039 0.000 2.392 69 V HA -0.266 3.854 4.120 0.001 0.000 0.249 69 V C 2.047 178.044 176.094 -0.162 0.000 1.059 69 V CA 1.673 63.910 62.300 -0.104 0.000 1.051 69 V CB -0.090 31.659 31.823 -0.123 0.000 0.658 69 V HN 0.233 nan 8.190 nan 0.000 0.455 70 V N 0.062 119.919 119.914 -0.095 0.000 2.295 70 V HA -0.291 3.829 4.120 0.001 0.000 0.246 70 V C 2.461 178.535 176.094 -0.035 0.000 1.049 70 V CA 2.654 64.917 62.300 -0.061 0.000 1.024 70 V CB -0.780 31.091 31.823 0.080 0.000 0.648 70 V HN 0.614 nan 8.190 nan 0.000 0.447 71 K N -0.016 120.374 120.400 -0.017 0.000 2.097 71 K HA -0.099 4.221 4.320 0.001 0.000 0.205 71 K C 2.166 178.754 176.600 -0.020 0.000 1.050 71 K CA 1.287 57.565 56.287 -0.014 0.000 0.938 71 K CB -0.244 32.251 32.500 -0.009 0.000 0.718 71 K HN 0.427 nan 8.250 nan 0.000 0.442 72 A N 1.283 124.084 122.820 -0.031 0.000 1.898 72 A HA -0.096 4.225 4.320 0.001 0.000 0.216 72 A C 2.068 179.642 177.584 -0.017 0.000 1.181 72 A CA 1.078 53.101 52.037 -0.024 0.000 0.620 72 A CB -0.549 18.431 19.000 -0.033 0.000 0.819 72 A HN 0.282 nan 8.150 nan 0.000 0.442 73 L N -0.683 120.507 121.223 -0.054 0.000 2.012 73 L HA -0.205 4.135 4.340 0.001 0.000 0.210 73 L C 2.622 179.517 176.870 0.041 0.000 1.073 73 L CA 1.278 56.096 54.840 -0.038 0.000 0.748 73 L CB -0.590 41.390 42.059 -0.132 0.000 0.891 73 L HN 0.371 nan 8.230 nan 0.000 0.431 74 L N -0.509 120.743 121.223 0.048 0.000 2.042 74 L HA -0.256 4.084 4.340 0.001 0.000 0.210 74 L C 2.278 179.226 176.870 0.130 0.000 1.076 74 L CA 1.198 56.106 54.840 0.113 0.000 0.749 74 L CB -0.588 41.494 42.059 0.039 0.000 0.893 74 L HN 0.296 nan 8.230 nan 0.000 0.432 75 D N -0.134 120.299 120.400 0.054 0.000 2.117 75 D HA -0.149 4.492 4.640 0.001 0.000 0.197 75 D C 2.379 178.739 176.300 0.099 0.000 0.987 75 D CA 1.096 55.126 54.000 0.051 0.000 0.829 75 D CB -0.141 40.667 40.800 0.014 0.000 0.961 75 D HN 0.234 nan 8.370 nan 0.000 0.460 76 L N 0.527 121.815 121.223 0.109 0.000 1.994 76 L HA -0.200 4.140 4.340 0.001 0.000 0.208 76 L C 2.583 179.603 176.870 0.251 0.000 1.071 76 L CA 1.215 56.157 54.840 0.169 0.000 0.745 76 L CB -0.384 41.761 42.059 0.144 0.000 0.892 76 L HN 0.034 nan 8.230 nan 0.000 0.431 77 Q N -0.912 119.010 119.800 0.205 0.000 2.096 77 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 77 Q C 2.078 178.171 176.000 0.155 0.000 0.982 77 Q CA 1.355 57.272 55.803 0.190 0.000 0.850 77 Q CB -0.234 28.586 28.738 0.136 0.000 0.901 77 Q HN 0.607 nan 8.270 nan 0.000 0.422 78 H N -0.022 119.092 119.070 0.072 0.000 2.545 78 H HA -0.063 4.493 4.556 0.001 0.000 0.282 78 H C 1.728 177.054 175.328 -0.005 0.000 1.020 78 H CA 0.803 56.872 56.048 0.036 0.000 1.243 78 H CB 0.347 30.120 29.762 0.018 0.000 1.377 78 H HN 0.407 nan 8.280 nan 0.000 0.581 79 E N 0.324 120.559 120.200 0.058 0.000 2.285 79 E HA -0.109 4.241 4.350 0.001 0.000 0.194 79 E C -0.206 176.170 176.600 -0.373 0.000 0.997 79 E CA 0.390 56.684 56.400 -0.176 0.000 0.845 79 E CB 0.343 29.882 29.700 -0.268 0.000 0.782 79 E HN 0.413 nan 8.360 nan 0.000 0.491 80 Y N 0.463 120.769 120.300 0.009 0.000 2.557 80 Y HA 0.252 4.802 4.550 0.001 0.000 0.352 80 Y C 0.892 176.776 175.900 -0.028 0.000 0.918 80 Y CA -0.412 57.685 58.100 -0.005 0.000 1.232 80 Y CB 0.421 38.883 38.460 0.002 0.000 1.235 80 Y HN -0.016 nan 8.280 nan 0.000 0.596 81 L N -0.415 120.831 121.223 0.039 0.000 2.127 81 L HA -0.226 4.115 4.340 0.001 0.000 0.211 81 L C 1.431 178.309 176.870 0.014 0.000 1.089 81 L CA 1.352 56.186 54.840 -0.009 0.000 0.757 81 L CB -0.056 41.982 42.059 -0.036 0.000 0.899 81 L HN 0.445 nan 8.230 nan 0.000 0.434 82 D N -0.137 120.285 120.400 0.035 0.000 2.183 82 D HA -0.132 4.509 4.640 0.001 0.000 0.203 82 D C 1.998 178.320 176.300 0.037 0.000 0.969 82 D CA 1.094 55.111 54.000 0.030 0.000 0.842 82 D CB 0.170 40.987 40.800 0.028 0.000 0.957 82 D HN 0.381 nan 8.370 nan 0.000 0.484 83 E N 0.201 120.443 120.200 0.070 0.000 2.166 83 E HA 0.164 4.514 4.350 0.001 0.000 0.192 83 E C 0.703 177.322 176.600 0.032 0.000 0.967 83 E CA 0.091 56.519 56.400 0.046 0.000 0.840 83 E CB 0.465 30.195 29.700 0.050 0.000 0.795 83 E HN 0.223 nan 8.360 nan 0.000 0.470 84 I N 1.808 122.404 120.570 0.043 0.000 2.396 84 I HA 0.070 4.240 4.170 0.001 0.000 0.289 84 I C 0.939 177.061 176.117 0.009 0.000 1.056 84 I CA 0.006 61.321 61.300 0.024 0.000 1.365 84 I CB 0.879 38.896 38.000 0.028 0.000 1.407 84 I HN 0.053 nan 8.210 nan 0.000 0.509 85 I N 4.150 124.727 120.570 0.012 0.000 2.296 85 I HA -0.057 4.113 4.170 0.001 0.000 0.242 85 I C 0.868 176.988 176.117 0.005 0.000 1.087 85 I CA 0.786 62.091 61.300 0.007 0.000 1.393 85 I CB 0.031 38.038 38.000 0.013 0.000 1.093 85 I HN 0.766 nan 8.210 nan 0.000 0.421 86 S N -0.457 115.250 115.700 0.012 0.000 2.643 86 S HA 0.481 4.951 4.470 0.001 0.000 0.266 86 S C -0.801 173.816 174.600 0.028 0.000 1.130 86 S CA -0.720 57.489 58.200 0.016 0.000 0.817 86 S CB 1.510 64.719 63.200 0.016 0.000 1.107 86 S HN 0.184 nan 8.310 nan 0.000 0.471 87 S N 0.367 116.090 115.700 0.040 0.000 2.549 87 S HA 0.788 5.258 4.470 0.001 0.000 0.280 87 S C -1.436 173.199 174.600 0.059 0.000 1.109 87 S CA -0.826 57.407 58.200 0.054 0.000 0.905 87 S CB 1.481 64.727 63.200 0.077 0.000 1.081 87 S HN 1.363 nan 8.310 nan 0.000 0.477 88 L N 2.369 123.622 121.223 0.051 0.000 2.313 88 L HA 0.617 4.957 4.340 0.001 0.000 0.283 88 L C -0.815 176.092 176.870 0.061 0.000 1.013 88 L CA -0.211 54.656 54.840 0.044 0.000 0.816 88 L CB 1.164 43.233 42.059 0.017 0.000 1.236 88 L HN 1.042 nan 8.230 nan 0.000 0.419 89 H N 3.565 122.595 119.070 -0.067 0.000 2.529 89 H HA 0.773 5.329 4.556 0.000 0.000 0.348 89 H C -1.626 173.545 175.328 -0.261 0.000 1.079 89 H CA -0.869 55.102 56.048 -0.130 0.000 1.198 89 H CB 1.717 31.416 29.762 -0.105 0.000 1.521 89 H HN 0.464 nan 8.280 nan 0.000 0.514 90 V N 5.540 125.378 119.914 -0.127 0.000 2.531 90 V HA 0.136 4.256 4.120 0.001 0.000 0.301 90 V C -0.527 175.481 176.094 -0.144 0.000 1.034 90 V CA -0.933 61.285 62.300 -0.137 0.000 0.865 90 V CB 1.396 33.160 31.823 -0.098 0.000 0.995 90 V HN 0.850 nan 8.190 nan 0.000 0.424 91 H N 6.259 125.420 119.070 0.151 0.000 2.934 91 H HA 0.285 4.841 4.556 0.000 0.000 0.273 91 H C 0.737 176.085 175.328 0.033 0.000 1.121 91 H CA -0.412 55.699 56.048 0.104 0.000 1.451 91 H CB 1.155 30.961 29.762 0.073 0.000 1.469 91 H HN 0.513 nan 8.280 nan 0.000 0.476 92 M N 1.783 121.439 119.600 0.093 0.000 2.077 92 M HA -0.076 4.404 4.480 0.001 0.000 0.261 92 M C 0.417 176.752 176.300 0.057 0.000 1.070 92 M CA 1.514 56.840 55.300 0.044 0.000 1.125 92 M CB -0.378 32.226 32.600 0.006 0.000 1.339 92 M HN 0.610 nan 8.290 nan 0.000 0.409 93 D N -2.745 117.699 120.400 0.073 0.000 2.825 93 D HA 0.110 4.751 4.640 0.001 0.000 0.327 93 D C 0.357 176.677 176.300 0.033 0.000 1.277 93 D CA -0.564 53.462 54.000 0.043 0.000 0.950 93 D CB 0.753 41.573 40.800 0.034 0.000 1.438 93 D HN 0.095 nan 8.370 nan 0.000 0.526 94 E N -1.298 118.866 120.200 -0.060 0.000 2.147 94 E HA -0.317 4.033 4.350 0.001 0.000 0.199 94 E C 0.742 177.218 176.600 -0.206 0.000 1.005 94 E CA 1.630 57.913 56.400 -0.196 0.000 0.810 94 E CB -0.003 29.461 29.700 -0.393 0.000 0.736 94 E HN 0.461 nan 8.360 nan 0.000 0.460 95 H N -1.313 117.807 119.070 0.084 0.000 2.788 95 H HA 0.227 4.783 4.556 0.000 0.000 0.262 95 H C 0.121 175.485 175.328 0.061 0.000 0.968 95 H CA -0.094 55.948 56.048 -0.011 0.000 1.218 95 H CB 0.372 30.087 29.762 -0.078 0.000 1.443 95 H HN 0.029 nan 8.280 nan 0.000 0.478 96 N N 1.153 119.968 118.700 0.191 0.000 2.456 96 N HA 0.190 4.931 4.740 0.001 0.000 0.288 96 N C -0.567 174.970 175.510 0.045 0.000 1.059 96 N CA 0.009 53.119 53.050 0.099 0.000 0.946 96 N CB 1.866 40.386 38.487 0.055 0.000 1.150 96 N HN 0.055 nan 8.380 nan 0.000 0.479 97 C N 1.866 121.056 119.300 -0.182 0.000 2.456 97 C HA 0.553 5.013 4.460 0.001 0.000 0.325 97 C C 0.323 174.941 174.990 -0.620 0.000 1.217 97 C CA -0.910 57.859 59.018 -0.416 0.000 1.687 97 C CB 0.936 28.297 27.740 -0.632 0.000 2.270 97 C HN 0.611 nan 8.230 nan 0.000 0.499 98 L N 2.690 123.609 121.223 -0.508 0.000 2.322 98 L HA 0.652 4.993 4.340 0.001 0.000 0.281 98 L C -0.383 176.243 176.870 -0.407 0.000 1.014 98 L CA 0.149 54.779 54.840 -0.349 0.000 0.815 98 L CB 1.104 43.051 42.059 -0.187 0.000 1.247 98 L HN 0.838 nan 8.230 nan 0.000 0.421 99 E N 3.623 123.688 120.200 -0.225 0.000 2.292 99 E HA 0.463 4.814 4.350 0.001 0.000 0.272 99 E C -1.994 174.601 176.600 -0.008 0.000 0.881 99 E CA -0.701 55.637 56.400 -0.104 0.000 0.754 99 E CB 2.775 32.503 29.700 0.048 0.000 1.201 99 E HN 0.431 nan 8.360 nan 0.000 0.425 100 V N 6.541 126.458 119.914 0.005 0.000 2.483 100 V HA 0.490 4.610 4.120 0.001 0.000 0.297 100 V C -0.997 175.116 176.094 0.032 0.000 1.027 100 V CA -0.488 61.821 62.300 0.016 0.000 0.855 100 V CB 1.211 33.035 31.823 0.002 0.000 0.995 100 V HN 0.628 nan 8.190 nan 0.000 0.424 101 I N 7.091 127.683 120.570 0.036 0.000 2.336 101 I HA 0.438 4.609 4.170 0.001 0.000 0.292 101 I C -0.250 175.886 176.117 0.033 0.000 0.991 101 I CA -0.808 60.515 61.300 0.038 0.000 1.227 101 I CB 1.815 39.839 38.000 0.041 0.000 1.366 101 I HN 0.279 nan 8.210 nan 0.000 0.466 102 V N 7.214 127.147 119.914 0.032 0.000 2.407 102 V HA 0.379 4.500 4.120 0.001 0.000 0.278 102 V C 0.122 176.237 176.094 0.036 0.000 1.037 102 V CA -0.508 61.813 62.300 0.035 0.000 0.900 102 V CB 1.544 33.385 31.823 0.031 0.000 0.983 102 V HN 0.560 nan 8.190 nan 0.000 0.459 103 V N 2.455 122.398 119.914 0.049 0.000 2.823 103 V HA 0.822 4.942 4.120 0.001 0.000 0.312 103 V C -0.722 175.401 176.094 0.047 0.000 1.072 103 V CA -0.963 61.363 62.300 0.043 0.000 0.937 103 V CB 1.951 33.801 31.823 0.044 0.000 1.013 103 V HN 0.856 nan 8.190 nan 0.000 0.430 104 K N 1.520 121.931 120.400 0.018 0.000 2.535 104 K HA 0.770 5.090 4.320 0.001 0.000 0.251 104 K C -0.268 176.312 176.600 -0.034 0.000 0.942 104 K CA 0.342 56.626 56.287 -0.005 0.000 0.798 104 K CB 1.884 34.384 32.500 0.001 0.000 1.267 104 K HN 1.651 nan 8.250 nan 0.000 0.434 105 G N 2.249 110.998 108.800 -0.084 0.000 2.441 105 G HA2 0.004 3.965 3.960 0.001 0.000 0.222 105 G HA3 0.004 3.965 3.960 0.001 0.000 0.222 105 G C -1.542 173.253 174.900 -0.175 0.000 1.254 105 G CA -0.878 44.164 45.100 -0.096 0.000 0.959 105 G HN 0.515 nan 8.290 nan 0.000 0.474 106 E N 0.596 120.704 120.200 -0.153 0.000 2.338 106 E HA 0.463 4.814 4.350 0.001 0.000 0.272 106 E C 1.407 177.842 176.600 -0.275 0.000 1.029 106 E CA 0.097 56.375 56.400 -0.203 0.000 0.872 106 E CB 1.736 31.363 29.700 -0.122 0.000 1.015 106 E HN 0.723 nan 8.360 nan 0.000 0.417 107 A N 4.953 127.519 122.820 -0.423 0.000 1.873 107 A HA -0.282 4.038 4.320 0.001 0.000 0.218 107 A C 1.972 179.491 177.584 -0.109 0.000 1.193 107 A CA 1.913 53.651 52.037 -0.498 0.000 0.629 107 A CB -0.414 18.291 19.000 -0.493 0.000 0.826 107 A HN 0.636 nan 8.150 nan 0.000 0.447 108 K N 0.168 120.525 120.400 -0.073 0.000 2.057 108 K HA -0.182 4.138 4.320 0.001 0.000 0.207 108 K C 1.719 178.318 176.600 -0.002 0.000 1.049 108 K CA 2.012 58.295 56.287 -0.006 0.000 0.931 108 K CB -0.592 31.898 32.500 -0.015 0.000 0.714 108 K HN 0.321 nan 8.250 nan 0.000 0.440 109 K N 1.335 121.718 120.400 -0.028 0.000 2.009 109 K HA 0.035 4.355 4.320 0.001 0.000 0.210 109 K C 2.262 178.824 176.600 -0.064 0.000 1.049 109 K CA 1.388 57.664 56.287 -0.019 0.000 0.929 109 K CB -0.344 32.151 32.500 -0.008 0.000 0.714 109 K HN 0.253 nan 8.250 nan 0.000 0.440 110 I N 0.624 121.170 120.570 -0.040 0.000 2.286 110 I HA -0.292 3.878 4.170 0.001 0.000 0.248 110 I C 1.967 178.123 176.117 0.064 0.000 1.115 110 I CA 1.306 62.612 61.300 0.011 0.000 1.392 110 I CB -0.247 37.827 38.000 0.124 0.000 1.065 110 I HN 0.171 nan 8.210 nan 0.000 0.418 111 K N 0.031 120.508 120.400 0.128 0.000 2.148 111 K HA -0.177 4.143 4.320 0.001 0.000 0.204 111 K C 2.077 178.687 176.600 0.016 0.000 1.050 111 K CA 1.251 57.600 56.287 0.103 0.000 0.942 111 K CB -0.175 32.405 32.500 0.133 0.000 0.724 111 K HN 0.153 nan 8.250 nan 0.000 0.446 112 M N 1.342 120.933 119.600 -0.015 0.000 2.200 112 M HA -0.032 4.448 4.480 0.001 0.000 0.265 112 M C 1.696 177.929 176.300 -0.111 0.000 1.066 112 M CA 1.381 56.661 55.300 -0.034 0.000 1.127 112 M CB -0.126 32.472 32.600 -0.002 0.000 1.379 112 M HN 0.048 nan 8.290 nan 0.000 0.420 113 I N -0.060 120.359 120.570 -0.251 0.000 2.226 113 I HA -0.273 3.898 4.170 0.001 0.000 0.245 113 I C 2.345 178.366 176.117 -0.160 0.000 1.100 113 I CA 1.248 62.314 61.300 -0.389 0.000 1.374 113 I CB -0.782 36.904 38.000 -0.523 0.000 1.057 113 I HN 0.378 nan 8.210 nan 0.000 0.413 114 A N 0.327 123.095 122.820 -0.087 0.000 1.930 114 A HA -0.212 4.109 4.320 0.001 0.000 0.217 114 A C 1.950 179.518 177.584 -0.026 0.000 1.175 114 A CA 1.821 53.834 52.037 -0.039 0.000 0.627 114 A CB -0.507 18.481 19.000 -0.020 0.000 0.815 114 A HN 0.328 nan 8.150 nan 0.000 0.443 115 D N 0.057 120.444 120.400 -0.023 0.000 2.104 115 D HA -0.136 4.504 4.640 0.001 0.000 0.194 115 D C 1.941 178.240 176.300 -0.002 0.000 0.994 115 D CA 1.465 55.461 54.000 -0.007 0.000 0.830 115 D CB -0.260 40.541 40.800 0.001 0.000 0.959 115 D HN 0.497 nan 8.370 nan 0.000 0.452 116 K N 0.228 120.626 120.400 -0.003 0.000 2.026 116 K HA -0.055 4.265 4.320 0.001 0.000 0.208 116 K C 2.399 179.005 176.600 0.011 0.000 1.048 116 K CA 0.626 56.924 56.287 0.017 0.000 0.929 116 K CB -0.170 32.360 32.500 0.050 0.000 0.713 116 K HN 0.139 nan 8.250 nan 0.000 0.439 117 L N 0.896 122.118 121.223 -0.001 0.000 2.017 117 L HA -0.180 4.160 4.340 0.001 0.000 0.208 117 L C 2.352 179.223 176.870 0.002 0.000 1.073 117 L CA 1.169 56.009 54.840 0.001 0.000 0.745 117 L CB -0.489 41.570 42.059 0.000 0.000 0.894 117 L HN 0.166 nan 8.230 nan 0.000 0.432 118 L N -0.369 120.855 121.223 0.002 0.000 2.201 118 L HA -0.120 4.221 4.340 0.001 0.000 0.212 118 L C 2.586 179.457 176.870 0.001 0.000 1.105 118 L CA 1.184 56.028 54.840 0.006 0.000 0.775 118 L CB -0.559 41.502 42.059 0.004 0.000 0.913 118 L HN 0.375 nan 8.230 nan 0.000 0.440 119 S N -0.777 114.923 115.700 0.000 0.000 2.603 119 S HA 0.054 4.524 4.470 0.001 0.000 0.220 119 S C 0.669 175.267 174.600 -0.004 0.000 0.967 119 S CA -0.303 57.896 58.200 -0.001 0.000 0.920 119 S CB -0.360 62.842 63.200 0.003 0.000 0.773 119 S HN 0.073 nan 8.310 nan 0.000 0.529 120 L N 2.288 123.506 121.223 -0.008 0.000 2.453 120 L HA 0.339 4.680 4.340 0.001 0.000 0.272 120 L C 1.476 178.335 176.870 -0.018 0.000 1.182 120 L CA 0.101 54.932 54.840 -0.015 0.000 0.858 120 L CB 0.535 42.576 42.059 -0.029 0.000 1.120 120 L HN 0.104 nan 8.230 nan 0.000 0.474 121 K N 2.927 123.316 120.400 -0.018 0.000 2.063 121 K HA -0.115 4.205 4.320 0.001 0.000 0.208 121 K C 1.699 178.287 176.600 -0.021 0.000 1.048 121 K CA 1.771 58.047 56.287 -0.019 0.000 0.928 121 K CB -0.595 31.895 32.500 -0.017 0.000 0.713 121 K HN 0.808 nan 8.250 nan 0.000 0.442 122 G N -0.428 108.360 108.800 -0.020 0.000 2.471 122 G HA2 -0.071 3.890 3.960 0.001 0.000 0.219 122 G HA3 -0.071 3.890 3.960 0.001 0.000 0.219 122 G C -0.063 174.853 174.900 0.026 0.000 1.125 122 G CA 0.415 45.513 45.100 -0.004 0.000 0.775 122 G HN 0.163 nan 8.290 nan 0.000 0.548 123 V N 1.232 121.151 119.914 0.008 0.000 2.415 123 V HA 0.105 4.226 4.120 0.001 0.000 0.267 123 V C 1.082 177.157 176.094 -0.031 0.000 1.042 123 V CA 0.104 62.427 62.300 0.039 0.000 1.000 123 V CB 1.102 32.943 31.823 0.029 0.000 1.015 123 V HN 0.352 nan 8.190 nan 0.000 0.478 124 K N 3.278 123.627 120.400 -0.084 0.000 2.098 124 K HA 0.124 4.444 4.320 0.001 0.000 0.203 124 K C 0.318 176.546 176.600 -0.619 0.000 1.051 124 K CA 0.775 56.846 56.287 -0.359 0.000 0.957 124 K CB 0.137 32.371 32.500 -0.442 0.000 0.738 124 K HN 0.691 nan 8.250 nan 0.000 0.447 125 H N -1.332 117.762 119.070 0.040 0.000 2.961 125 H HA 0.548 5.105 4.556 0.000 0.000 0.371 125 H C -0.384 174.961 175.328 0.027 0.000 1.190 125 H CA -0.788 55.273 56.048 0.022 0.000 1.138 125 H CB 2.268 32.035 29.762 0.010 0.000 1.816 125 H HN 0.249 nan 8.280 nan 0.000 0.551 126 G N 0.654 109.533 108.800 0.133 0.000 2.616 126 G HA2 0.430 4.390 3.960 0.001 0.000 0.294 126 G HA3 0.430 4.390 3.960 0.001 0.000 0.294 126 G C -1.752 173.172 174.900 0.041 0.000 1.489 126 G CA -0.658 44.487 45.100 0.075 0.000 0.836 126 G HN 0.421 nan 8.290 nan 0.000 0.527 127 K N -0.176 120.235 120.400 0.019 0.000 2.569 127 K HA 0.611 4.931 4.320 0.001 0.000 0.259 127 K C -1.719 174.865 176.600 -0.027 0.000 0.932 127 K CA -0.725 55.557 56.287 -0.008 0.000 0.833 127 K CB 1.935 34.428 32.500 -0.012 0.000 1.340 127 K HN 0.803 nan 8.250 nan 0.000 0.429 128 L N 4.078 125.268 121.223 -0.055 0.000 2.289 128 L HA 0.675 5.016 4.340 0.001 0.000 0.285 128 L C -1.348 175.439 176.870 -0.137 0.000 1.049 128 L CA -0.378 54.412 54.840 -0.083 0.000 0.804 128 L CB 1.577 43.576 42.059 -0.101 0.000 1.195 128 L HN 0.378 nan 8.230 nan 0.000 0.428 129 V N 6.747 126.583 119.914 -0.130 0.000 2.370 129 V HA 0.413 4.534 4.120 0.001 0.000 0.283 129 V C 0.184 176.121 176.094 -0.261 0.000 1.023 129 V CA -0.396 61.808 62.300 -0.161 0.000 0.857 129 V CB 1.473 33.249 31.823 -0.078 0.000 0.985 129 V HN 0.809 nan 8.190 nan 0.000 0.443 130 M N 4.743 124.056 119.600 -0.479 0.000 2.063 130 M HA 0.407 4.887 4.480 0.001 0.000 0.348 130 M C 0.113 176.228 176.300 -0.309 0.000 1.180 130 M CA 0.358 55.115 55.300 -0.905 0.000 1.059 130 M CB 1.370 32.921 32.600 -1.748 0.000 1.544 130 M HN 0.783 nan 8.290 nan 0.000 0.447 131 T N 0.783 115.423 114.554 0.145 0.000 2.573 131 T HA 0.620 4.971 4.350 0.001 0.000 0.259 131 T C -1.021 173.906 174.700 0.378 0.000 0.886 131 T CA -0.496 61.733 62.100 0.215 0.000 1.110 131 T CB 1.858 70.794 68.868 0.114 0.000 1.421 131 T HN 0.623 nan 8.240 nan 0.000 0.523 132 S N -0.871 114.957 115.700 0.213 0.000 2.634 132 S HA 0.502 4.973 4.470 0.001 0.000 0.296 132 S C 1.132 175.789 174.600 0.095 0.000 1.104 132 S CA 0.294 58.588 58.200 0.157 0.000 0.920 132 S CB 1.300 64.576 63.200 0.127 0.000 1.111 132 S HN 0.947 nan 8.310 nan 0.000 0.493 133 T N -0.433 114.154 114.554 0.055 0.000 3.088 133 T HA 0.323 4.674 4.350 0.001 0.000 0.259 133 T C 1.589 176.310 174.700 0.035 0.000 1.122 133 T CA 1.017 63.137 62.100 0.034 0.000 1.095 133 T CB -0.555 68.318 68.868 0.008 0.000 0.930 133 T HN 1.879 nan 8.240 nan 0.000 0.508 134 G N 1.805 110.631 108.800 0.044 0.000 2.267 134 G HA2 -0.398 3.563 3.960 0.001 0.000 0.257 134 G HA3 -0.398 3.563 3.960 0.001 0.000 0.257 134 G C 0.856 175.776 174.900 0.033 0.000 0.998 134 G CA 0.783 45.909 45.100 0.043 0.000 0.620 134 G HN 0.655 nan 8.290 nan 0.000 0.529 135 K N 0.991 121.406 120.400 0.024 0.000 2.074 135 K HA -0.181 4.140 4.320 0.001 0.000 0.209 135 K C 2.156 178.768 176.600 0.020 0.000 1.048 135 K CA 1.958 58.255 56.287 0.017 0.000 0.926 135 K CB -0.146 32.358 32.500 0.007 0.000 0.713 135 K HN 0.512 nan 8.250 nan 0.000 0.444 136 E N 0.787 121.001 120.200 0.023 0.000 2.465 136 E HA 0.023 4.374 4.350 0.001 0.000 0.191 136 E C 0.132 176.755 176.600 0.039 0.000 1.053 136 E CA 0.049 56.465 56.400 0.027 0.000 0.869 136 E CB -0.057 29.657 29.700 0.023 0.000 0.977 136 E HN 0.306 nan 8.360 nan 0.000 0.483 137 L N 0.746 121.995 121.223 0.044 0.000 2.319 137 L HA 0.606 4.947 4.340 0.001 0.000 0.267 137 L C -0.000 176.898 176.870 0.048 0.000 1.011 137 L CA -1.290 53.581 54.840 0.053 0.000 0.818 137 L CB 2.012 44.110 42.059 0.064 0.000 1.316 137 L HN -0.029 nan 8.230 nan 0.000 0.432 138 V N 0.000 119.945 119.914 0.052 0.000 2.409 138 V HA 0.000 4.120 4.120 0.001 0.000 0.244 138 V CA 0.000 62.329 62.300 0.048 0.000 1.235 138 V CB 0.000 31.848 31.823 0.042 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556