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 3gpw_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.398 175.510 -0.187 0.000 1.280 2 N CA 0.000 52.708 53.050 -0.570 0.000 0.885 2 N CB 0.000 38.224 38.487 -0.439 0.000 1.341 5 R N 1.155 121.374 120.500 -0.468 0.000 2.265 5 R HA -0.362 3.978 4.340 0.000 0.000 0.256 5 R C 1.618 177.664 176.300 -0.423 0.000 1.120 5 R CA 2.885 58.505 56.100 -0.800 0.000 0.956 5 R CB -1.087 28.763 30.300 -0.751 0.000 0.925 5 R HN 0.610 nan 8.270 nan 0.000 0.448 6 N N 0.005 118.583 118.700 -0.204 0.000 2.184 6 N HA -0.175 4.565 4.740 0.000 0.000 0.190 6 N C 0.964 176.373 175.510 -0.169 0.000 1.011 6 N CA 2.133 55.103 53.050 -0.133 0.000 0.867 6 N CB -0.208 38.237 38.487 -0.070 0.000 0.993 6 N HN 0.433 nan 8.380 nan 0.000 0.433 7 N N -1.939 116.604 118.700 -0.261 0.000 2.463 7 N HA -0.005 4.735 4.740 0.000 0.000 0.181 7 N C -0.182 174.918 175.510 -0.683 0.000 1.078 7 N CA 0.288 53.045 53.050 -0.488 0.000 0.902 7 N CB 0.237 38.321 38.487 -0.672 0.000 0.970 7 N HN 0.373 nan 8.380 nan 0.000 0.451 8 Y N -0.732 119.482 120.300 -0.143 0.000 2.706 8 Y HA 0.191 4.741 4.550 -0.000 0.000 0.255 8 Y C 0.041 175.948 175.900 0.012 0.000 1.163 8 Y CA -0.564 57.503 58.100 -0.056 0.000 1.174 8 Y CB 0.317 38.752 38.460 -0.043 0.000 1.200 8 Y HN 0.046 nan 8.280 nan 0.000 0.544 9 D N -1.900 118.515 120.400 0.025 0.000 2.563 9 D HA 0.149 4.789 4.640 0.000 0.000 0.237 9 D C 1.573 177.886 176.300 0.022 0.000 1.282 9 D CA 0.076 54.086 54.000 0.016 0.000 0.816 9 D CB -0.142 40.603 40.800 -0.091 0.000 1.066 9 D HN 0.235 nan 8.370 nan 0.000 0.501 10 G N 0.501 109.308 108.800 0.012 0.000 2.650 10 G HA2 0.193 4.153 3.960 0.000 0.000 0.214 10 G HA3 0.193 4.153 3.960 0.000 0.000 0.214 10 G C -0.248 174.671 174.900 0.031 0.000 1.136 10 G CA 0.494 45.606 45.100 0.021 0.000 0.789 10 G HN 0.520 nan 8.290 nan 0.000 0.536 11 D N -4.286 116.128 120.400 0.024 0.000 2.766 11 D HA 0.151 4.791 4.640 0.000 0.000 0.244 11 D C 0.498 176.789 176.300 -0.014 0.000 1.198 11 D CA -0.419 53.592 54.000 0.018 0.000 0.739 11 D CB 0.002 40.854 40.800 0.087 0.000 1.379 11 D HN -0.155 nan 8.370 nan 0.000 0.437 12 T N -0.412 114.116 114.554 -0.042 0.000 2.977 12 T HA -0.110 4.240 4.350 0.000 0.000 0.271 12 T C 1.522 176.151 174.700 -0.119 0.000 1.105 12 T CA 0.771 62.817 62.100 -0.089 0.000 1.116 12 T CB -0.059 68.757 68.868 -0.087 0.000 0.878 12 T HN 0.332 nan 8.240 nan 0.000 0.509 13 V N 1.855 121.740 119.914 -0.050 0.000 3.630 13 V HA 0.115 4.235 4.120 0.000 0.000 0.273 13 V C 0.231 176.263 176.094 -0.103 0.000 1.248 13 V CA 0.684 62.944 62.300 -0.066 0.000 1.170 13 V CB -0.796 31.053 31.823 0.043 0.000 0.899 13 V HN 0.427 nan 8.190 nan 0.000 0.457 14 T N 0.755 115.247 114.554 -0.104 0.000 2.792 14 T HA 0.469 4.819 4.350 0.000 0.000 0.280 14 T C -0.800 173.865 174.700 -0.057 0.000 0.990 14 T CA -0.200 61.881 62.100 -0.030 0.000 0.960 14 T CB 1.223 70.133 68.868 0.069 0.000 0.939 14 T HN 0.039 nan 8.240 nan 0.000 0.439 15 F N 2.758 122.734 119.950 0.043 0.000 2.384 15 F HA 0.464 4.991 4.527 0.000 0.000 0.338 15 F C 1.375 177.162 175.800 -0.022 0.000 1.103 15 F CA -0.699 57.292 58.000 -0.016 0.000 1.157 15 F CB 1.119 40.102 39.000 -0.030 0.000 1.167 15 F HN 0.590 nan 8.300 nan 0.000 0.529 16 S N 2.873 118.641 115.700 0.113 0.000 2.655 16 S HA 0.378 4.848 4.470 0.000 0.000 0.265 16 S C -2.111 172.340 174.600 -0.249 0.000 1.240 16 S CA -1.162 56.897 58.200 -0.235 0.000 0.986 16 S CB 1.097 64.224 63.200 -0.121 0.000 0.985 16 S HN 0.384 nan 8.310 nan 0.000 0.562 17 P HA 0.089 nan 4.420 nan 0.000 0.242 17 P C 0.565 177.851 177.300 -0.023 0.000 1.198 17 P CA 0.502 63.522 63.100 -0.134 0.000 0.756 17 P CB -0.379 31.297 31.700 -0.040 0.000 0.911 18 I N -4.537 116.043 120.570 0.018 0.000 4.471 18 I HA -0.271 3.899 4.170 0.000 0.000 0.057 18 I C 1.591 177.724 176.117 0.026 0.000 0.605 18 I CA 1.436 62.744 61.300 0.014 0.000 1.033 18 I CB -2.600 35.406 38.000 0.010 0.000 0.926 18 I HN 0.272 nan 8.210 nan 0.000 0.163 19 G N 3.337 112.085 108.800 -0.087 0.000 2.352 19 G HA2 -0.362 3.598 3.960 0.000 0.000 0.295 19 G HA3 -0.362 3.598 3.960 0.000 0.000 0.295 19 G C 0.505 175.415 174.900 0.016 0.000 0.991 19 G CA 1.452 46.457 45.100 -0.158 0.000 0.796 19 G HN 0.696 nan 8.290 nan 0.000 0.511 20 R N -1.255 119.225 120.500 -0.032 0.000 2.596 20 R HA 0.733 5.073 4.340 0.000 0.000 0.267 20 R C 0.051 176.203 176.300 -0.247 0.000 1.026 20 R CA -0.852 55.120 56.100 -0.213 0.000 1.087 20 R CB 1.081 31.049 30.300 -0.552 0.000 1.132 20 R HN 0.145 nan 8.270 nan 0.000 0.531 21 L N 2.833 123.850 121.223 -0.344 0.000 2.408 21 L HA 0.280 4.620 4.340 0.000 0.000 0.257 21 L C 0.149 176.785 176.870 -0.390 0.000 1.053 21 L CA -0.349 54.301 54.840 -0.317 0.000 0.922 21 L CB 0.642 42.555 42.059 -0.244 0.000 1.261 21 L HN 0.645 nan 8.230 nan 0.000 0.458 22 F N 0.137 119.929 119.950 -0.263 0.000 2.120 22 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 22 F C 2.505 177.848 175.800 -0.761 0.000 1.095 22 F CA 1.313 58.990 58.000 -0.539 0.000 1.249 22 F CB -0.154 38.469 39.000 -0.629 0.000 0.995 22 F HN 0.529 nan 8.300 nan 0.000 0.480 23 Q N 0.238 119.840 119.800 -0.331 0.000 2.096 23 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 23 Q C 2.613 178.547 176.000 -0.110 0.000 0.982 23 Q CA 1.427 57.103 55.803 -0.211 0.000 0.850 23 Q CB -0.927 27.752 28.738 -0.098 0.000 0.901 23 Q HN 0.320 nan 8.270 nan 0.000 0.422 24 V N 1.041 120.879 119.914 -0.126 0.000 2.343 24 V HA -0.233 3.887 4.120 0.000 0.000 0.247 24 V C 2.122 178.193 176.094 -0.037 0.000 1.051 24 V CA 1.837 64.092 62.300 -0.075 0.000 1.036 24 V CB -0.460 31.304 31.823 -0.099 0.000 0.654 24 V HN 0.388 nan 8.190 nan 0.000 0.451 25 E N -0.810 119.349 120.200 -0.067 0.000 2.106 25 E HA -0.200 4.150 4.350 0.000 0.000 0.192 25 E C 2.231 178.956 176.600 0.208 0.000 0.984 25 E CA 1.355 57.777 56.400 0.036 0.000 0.806 25 E CB -0.171 29.545 29.700 0.026 0.000 0.750 25 E HN 0.621 nan 8.360 nan 0.000 0.458 26 Y N 0.390 120.738 120.300 0.080 0.000 2.293 26 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 26 Y C 2.295 178.218 175.900 0.037 0.000 1.137 26 Y CA 0.564 58.703 58.100 0.066 0.000 1.202 26 Y CB -1.017 37.482 38.460 0.066 0.000 0.990 26 Y HN 0.038 nan 8.280 nan 0.000 0.537 27 A N -0.151 122.777 122.820 0.180 0.000 1.873 27 A HA -0.123 4.197 4.320 0.000 0.000 0.215 27 A C 2.173 179.806 177.584 0.080 0.000 1.186 27 A CA 1.219 53.319 52.037 0.104 0.000 0.616 27 A CB -0.985 18.054 19.000 0.065 0.000 0.823 27 A HN 0.287 nan 8.150 nan 0.000 0.442 28 L N -0.060 121.201 121.223 0.065 0.000 2.189 28 L HA -0.169 4.171 4.340 0.000 0.000 0.214 28 L C 2.300 179.205 176.870 0.058 0.000 1.097 28 L CA 2.146 57.010 54.840 0.039 0.000 0.764 28 L CB -0.875 41.199 42.059 0.024 0.000 0.900 28 L HN 0.511 nan 8.230 nan 0.000 0.436 29 E N -0.479 119.774 120.200 0.089 0.000 2.150 29 E HA -0.127 4.223 4.350 0.000 0.000 0.193 29 E C 2.247 178.878 176.600 0.051 0.000 0.985 29 E CA 1.133 57.577 56.400 0.074 0.000 0.814 29 E CB -0.145 29.606 29.700 0.084 0.000 0.752 29 E HN 0.393 nan 8.360 nan 0.000 0.466 30 A N 0.084 122.937 122.820 0.056 0.000 2.019 30 A HA -0.141 4.179 4.320 0.000 0.000 0.219 30 A C 2.179 179.789 177.584 0.044 0.000 1.164 30 A CA 1.323 53.387 52.037 0.045 0.000 0.644 30 A CB -0.577 18.454 19.000 0.052 0.000 0.805 30 A HN 0.323 nan 8.150 nan 0.000 0.449 31 I N -0.833 119.764 120.570 0.045 0.000 2.163 31 I HA -0.207 3.963 4.170 0.000 0.000 0.240 31 I C 2.341 178.481 176.117 0.037 0.000 1.081 31 I CA 1.518 62.843 61.300 0.042 0.000 1.353 31 I CB -0.191 37.828 38.000 0.033 0.000 1.054 31 I HN 0.072 nan 8.210 nan 0.000 0.407 32 K N 0.476 120.897 120.400 0.035 0.000 2.160 32 K HA -0.256 4.064 4.320 0.000 0.000 0.206 32 K C 2.042 178.660 176.600 0.029 0.000 1.047 32 K CA 1.285 57.592 56.287 0.032 0.000 0.930 32 K CB -0.280 32.240 32.500 0.033 0.000 0.720 32 K HN 0.329 nan 8.250 nan 0.000 0.450 33 Q N -0.136 119.680 119.800 0.028 0.000 2.472 33 Q HA 0.020 4.360 4.340 0.000 0.000 0.208 33 Q C 0.301 176.316 176.000 0.024 0.000 0.958 33 Q CA 0.190 56.007 55.803 0.022 0.000 0.932 33 Q CB 0.158 28.906 28.738 0.017 0.000 1.007 33 Q HN 0.275 nan 8.270 nan 0.000 0.508 34 G N 0.206 109.025 108.800 0.031 0.000 2.476 34 G HA2 0.216 4.176 3.960 0.000 0.000 0.286 34 G HA3 0.216 4.176 3.960 0.000 0.000 0.286 34 G C -0.841 174.080 174.900 0.036 0.000 1.177 34 G CA -0.454 44.667 45.100 0.035 0.000 0.870 34 G HN 0.172 nan 8.290 nan 0.000 0.528 35 S N -0.614 115.109 115.700 0.038 0.000 2.568 35 S HA 0.086 4.556 4.470 0.000 0.000 0.282 35 S C 0.685 175.311 174.600 0.043 0.000 1.338 35 S CA -0.516 57.709 58.200 0.041 0.000 1.045 35 S CB 0.840 64.070 63.200 0.050 0.000 0.873 35 S HN 0.793 nan 8.310 nan 0.000 0.516 36 V N 4.200 124.138 119.914 0.039 0.000 2.963 36 V HA 0.524 4.644 4.120 0.000 0.000 0.306 36 V C 0.403 176.520 176.094 0.039 0.000 1.077 36 V CA 0.765 63.088 62.300 0.037 0.000 1.124 36 V CB 1.360 33.202 31.823 0.031 0.000 0.987 36 V HN 1.037 nan 8.190 nan 0.000 0.487 37 T N 4.419 118.997 114.554 0.041 0.000 2.932 37 T HA 0.631 4.981 4.350 0.000 0.000 0.318 37 T C -1.377 173.349 174.700 0.043 0.000 1.265 37 T CA -0.370 61.754 62.100 0.041 0.000 1.036 37 T CB 1.456 70.354 68.868 0.050 0.000 1.209 37 T HN 0.650 nan 8.240 nan 0.000 0.484 38 V N 2.130 122.068 119.914 0.039 0.000 3.001 38 V HA 0.978 5.098 4.120 0.000 0.000 0.314 38 V C 0.560 176.686 176.094 0.054 0.000 1.099 38 V CA -0.603 61.726 62.300 0.049 0.000 0.989 38 V CB 2.152 34.001 31.823 0.043 0.000 1.040 38 V HN 1.164 nan 8.190 nan 0.000 0.434 39 G N 2.366 111.207 108.800 0.068 0.000 2.701 39 G HA2 0.792 4.752 3.960 0.000 0.000 0.300 39 G HA3 0.792 4.752 3.960 0.000 0.000 0.300 39 G C -1.515 173.439 174.900 0.089 0.000 1.410 39 G CA -0.543 44.602 45.100 0.074 0.000 1.014 39 G HN 1.108 nan 8.290 nan 0.000 0.509 40 L N -0.196 121.083 121.223 0.092 0.000 2.582 40 L HA 0.974 5.314 4.340 0.000 0.000 0.257 40 L C -0.982 175.955 176.870 0.112 0.000 0.974 40 L CA -1.445 53.461 54.840 0.110 0.000 0.851 40 L CB 2.494 44.619 42.059 0.111 0.000 1.424 40 L HN 0.833 nan 8.230 nan 0.000 0.412 41 R N 0.610 121.191 120.500 0.134 0.000 2.740 41 R HA 0.818 5.158 4.340 0.000 0.000 0.273 41 R C -0.799 175.587 176.300 0.144 0.000 0.998 41 R CA -0.056 56.126 56.100 0.137 0.000 0.900 41 R CB 1.981 32.357 30.300 0.127 0.000 1.223 41 R HN 0.933 nan 8.270 nan 0.000 0.466 42 S N 0.692 116.475 115.700 0.139 0.000 3.006 42 S HA 0.308 4.778 4.470 0.000 0.000 0.225 42 S C 0.269 174.947 174.600 0.130 0.000 1.097 42 S CA -0.711 57.561 58.200 0.121 0.000 1.260 42 S CB 0.313 63.580 63.200 0.111 0.000 1.085 42 S HN 0.725 nan 8.310 nan 0.000 0.568 43 N N 0.709 119.485 118.700 0.126 0.000 2.197 43 N HA 0.152 4.892 4.740 0.000 0.000 0.201 43 N C 1.002 176.615 175.510 0.172 0.000 1.148 43 N CA 1.070 54.192 53.050 0.120 0.000 0.883 43 N CB 0.687 39.229 38.487 0.092 0.000 1.012 43 N HN 0.839 nan 8.380 nan 0.000 0.507 44 T N -3.175 111.494 114.554 0.192 0.000 2.964 44 T HA 0.214 4.564 4.350 0.000 0.000 0.249 44 T C 0.328 174.965 174.700 -0.105 0.000 1.000 44 T CA 0.341 62.517 62.100 0.128 0.000 0.992 44 T CB 0.436 69.430 68.868 0.210 0.000 1.087 44 T HN -0.019 nan 8.240 nan 0.000 0.489 45 H N 0.497 119.593 119.070 0.043 0.000 2.949 45 H HA 0.859 5.415 4.556 0.000 0.000 0.356 45 H C -0.923 174.451 175.328 0.077 0.000 1.212 45 H CA -0.563 55.503 56.048 0.030 0.000 1.136 45 H CB 1.889 31.650 29.762 -0.002 0.000 1.869 45 H HN 0.438 nan 8.280 nan 0.000 0.556 46 A N 0.960 123.901 122.820 0.202 0.000 2.422 46 A HA 0.696 5.016 4.320 0.000 0.000 0.302 46 A C -1.396 176.251 177.584 0.104 0.000 1.041 46 A CA -0.569 51.557 52.037 0.149 0.000 0.708 46 A CB 1.155 20.249 19.000 0.157 0.000 1.257 46 A HN 0.373 nan 8.150 nan 0.000 0.414 47 V N 2.325 122.283 119.914 0.075 0.000 2.823 47 V HA 0.576 4.696 4.120 0.000 0.000 0.312 47 V C -0.655 175.450 176.094 0.018 0.000 1.072 47 V CA -0.484 61.828 62.300 0.020 0.000 0.937 47 V CB 1.952 33.778 31.823 0.004 0.000 1.013 47 V HN 0.791 nan 8.190 nan 0.000 0.430 48 L N 3.802 125.012 121.223 -0.022 0.000 2.376 48 L HA 0.682 5.022 4.340 0.000 0.000 0.275 48 L C -1.172 175.681 176.870 -0.029 0.000 0.987 48 L CA -0.681 54.160 54.840 0.001 0.000 0.828 48 L CB 2.102 44.179 42.059 0.031 0.000 1.249 48 L HN 0.380 nan 8.230 nan 0.000 0.409 49 V N 2.519 122.425 119.914 -0.012 0.000 2.444 49 V HA 0.800 4.920 4.120 0.000 0.000 0.294 49 V C -0.117 175.976 176.094 -0.001 0.000 1.022 49 V CA -0.492 61.792 62.300 -0.027 0.000 0.850 49 V CB 1.577 33.378 31.823 -0.037 0.000 0.992 49 V HN 0.813 nan 8.190 nan 0.000 0.426 50 A N 4.531 127.352 122.820 0.002 0.000 2.393 50 A HA 0.837 5.157 4.320 0.000 0.000 0.306 50 A C -1.203 176.396 177.584 0.025 0.000 1.050 50 A CA -0.657 51.393 52.037 0.022 0.000 0.724 50 A CB 1.592 20.614 19.000 0.036 0.000 1.248 50 A HN 0.839 nan 8.150 nan 0.000 0.424 51 L N 2.221 123.465 121.223 0.035 0.000 2.325 51 L HA 0.347 4.687 4.340 0.000 0.000 0.284 51 L C 0.128 177.048 176.870 0.084 0.000 1.089 51 L CA 0.282 55.151 54.840 0.049 0.000 0.836 51 L CB 0.084 42.171 42.059 0.047 0.000 1.184 51 L HN 0.619 nan 8.230 nan 0.000 0.444 52 K N 5.355 125.824 120.400 0.116 0.000 2.249 52 K HA 0.307 4.627 4.320 0.000 0.000 0.280 52 K C -0.282 176.498 176.600 0.300 0.000 1.033 52 K CA -0.435 55.965 56.287 0.189 0.000 0.946 52 K CB 1.043 33.672 32.500 0.216 0.000 1.005 52 K HN 0.548 nan 8.250 nan 0.000 0.469 53 R N 2.817 123.415 120.500 0.164 0.000 2.474 53 R HA 0.144 4.484 4.340 0.000 0.000 0.295 53 R C -0.630 175.578 176.300 -0.154 0.000 0.980 53 R CA -0.672 55.458 56.100 0.049 0.000 0.934 53 R CB 0.736 31.047 30.300 0.019 0.000 1.101 53 R HN 0.782 nan 8.270 nan 0.000 0.469 54 N N 3.118 121.561 118.700 -0.428 0.000 2.384 54 N HA 0.241 4.981 4.740 0.000 0.000 0.301 54 N C -0.243 175.093 175.510 -0.290 0.000 1.133 54 N CA -0.454 52.240 53.050 -0.593 0.000 0.853 54 N CB 1.954 39.677 38.487 -1.274 0.000 1.241 54 N HN 0.555 nan 8.380 nan 0.000 0.502 55 A N 1.617 124.313 122.820 -0.207 0.000 1.831 55 A HA 0.057 4.377 4.320 0.000 0.000 0.213 55 A C 0.131 177.650 177.584 -0.109 0.000 1.223 55 A CA 1.297 53.262 52.037 -0.120 0.000 0.604 55 A CB -0.634 18.317 19.000 -0.082 0.000 0.878 55 A HN 0.791 nan 8.150 nan 0.000 0.450 56 D N -2.804 117.533 120.400 -0.105 0.000 2.616 56 D HA 0.515 5.155 4.640 0.000 0.000 0.260 56 D C 0.098 176.346 176.300 -0.085 0.000 1.158 56 D CA -0.438 53.518 54.000 -0.073 0.000 1.085 56 D CB 0.692 41.466 40.800 -0.044 0.000 1.222 56 D HN 0.062 nan 8.370 nan 0.000 0.626 57 E N -0.517 119.659 120.200 -0.040 0.000 2.479 57 E HA 0.183 4.533 4.350 0.000 0.000 0.193 57 E C 0.391 176.995 176.600 0.006 0.000 1.049 57 E CA 0.248 56.642 56.400 -0.010 0.000 0.870 57 E CB 0.210 29.918 29.700 0.014 0.000 0.944 57 E HN 0.171 nan 8.360 nan 0.000 0.492 58 L N -0.592 120.625 121.223 -0.011 0.000 2.693 58 L HA 0.235 4.575 4.340 0.000 0.000 0.235 58 L C 0.692 177.559 176.870 -0.005 0.000 1.127 58 L CA 0.013 54.853 54.840 0.001 0.000 0.914 58 L CB 0.247 42.305 42.059 -0.002 0.000 1.193 58 L HN -0.050 nan 8.230 nan 0.000 0.502 59 S N -1.494 114.185 115.700 -0.035 0.000 2.722 59 S HA 0.698 5.168 4.470 0.000 0.000 0.292 59 S C 0.397 174.968 174.600 -0.048 0.000 1.135 59 S CA -0.190 57.981 58.200 -0.048 0.000 1.003 59 S CB 1.675 64.825 63.200 -0.084 0.000 1.067 59 S HN 0.196 nan 8.310 nan 0.000 0.546 64 Q N 4.331 124.187 119.800 0.094 0.000 2.308 64 Q HA 0.019 4.359 4.340 0.000 0.000 0.313 64 Q C 0.082 176.133 176.000 0.087 0.000 1.075 64 Q CA 0.107 55.953 55.803 0.071 0.000 0.995 64 Q CB 0.624 29.386 28.738 0.039 0.000 1.107 64 Q HN 0.603 nan 8.270 nan 0.000 0.380 65 K N 3.717 124.161 120.400 0.073 0.000 2.489 65 K HA -0.019 4.301 4.320 0.000 0.000 0.278 65 K C -0.293 176.344 176.600 0.062 0.000 1.000 65 K CA 0.256 56.583 56.287 0.067 0.000 1.012 65 K CB 0.764 33.298 32.500 0.056 0.000 0.903 65 K HN 0.497 nan 8.250 nan 0.000 0.485 66 K N 3.054 123.492 120.400 0.063 0.000 2.402 66 K HA 0.245 4.565 4.320 0.000 0.000 0.204 66 K C -0.117 176.522 176.600 0.066 0.000 1.056 66 K CA -0.107 56.217 56.287 0.062 0.000 1.069 66 K CB 0.436 32.973 32.500 0.062 0.000 0.888 66 K HN 0.608 nan 8.250 nan 0.000 0.546 67 I N 2.586 123.199 120.570 0.072 0.000 2.465 67 I HA 0.415 4.585 4.170 0.000 0.000 0.291 67 I C -0.394 175.789 176.117 0.109 0.000 1.014 67 I CA -0.922 60.441 61.300 0.105 0.000 1.093 67 I CB 1.755 39.823 38.000 0.115 0.000 1.267 67 I HN -0.199 nan 8.210 nan 0.000 0.431 68 I N 4.963 125.589 120.570 0.094 0.000 2.498 68 I HA 0.364 4.534 4.170 0.000 0.000 0.290 68 I C -0.306 175.742 176.117 -0.114 0.000 1.032 68 I CA -0.823 60.489 61.300 0.019 0.000 1.073 68 I CB 2.167 40.151 38.000 -0.026 0.000 1.251 68 I HN 0.591 nan 8.210 nan 0.000 0.426 69 K N 4.072 124.383 120.400 -0.148 0.000 2.258 69 K HA 0.320 4.640 4.320 0.000 0.000 0.284 69 K C 0.091 176.465 176.600 -0.377 0.000 1.051 69 K CA -0.399 55.592 56.287 -0.492 0.000 0.923 69 K CB 1.398 33.816 32.500 -0.138 0.000 1.046 69 K HN 0.795 nan 8.250 nan 0.000 0.474 70 C N 3.072 122.075 119.300 -0.495 0.000 2.611 70 C HA 0.234 4.694 4.460 0.000 0.000 0.282 70 C C 0.560 175.410 174.990 -0.233 0.000 1.321 70 C CA -0.056 58.778 59.018 -0.306 0.000 1.747 70 C CB -0.496 27.058 27.740 -0.310 0.000 2.124 70 C HN 0.922 nan 8.230 nan 0.000 0.531 71 D N -1.514 118.723 120.400 -0.271 0.000 2.851 71 D HA 0.114 4.754 4.640 0.000 0.000 0.339 71 D C 0.023 176.289 176.300 -0.057 0.000 1.347 71 D CA -0.328 53.608 54.000 -0.106 0.000 0.888 71 D CB 0.526 41.313 40.800 -0.023 0.000 1.431 71 D HN -0.210 nan 8.370 nan 0.000 0.509 72 E N -0.700 119.560 120.200 0.100 0.000 2.347 72 E HA -0.086 4.264 4.350 0.000 0.000 0.196 72 E C 0.818 177.550 176.600 0.220 0.000 1.008 72 E CA 0.901 57.388 56.400 0.144 0.000 0.852 72 E CB -0.226 29.554 29.700 0.133 0.000 0.783 72 E HN 0.559 nan 8.360 nan 0.000 0.505 73 H N -2.689 116.416 119.070 0.058 0.000 2.923 73 H HA 0.515 5.071 4.556 0.000 0.000 0.268 73 H C 0.474 175.856 175.328 0.090 0.000 1.148 73 H CA -0.340 55.774 56.048 0.110 0.000 1.146 73 H CB 0.499 30.321 29.762 0.099 0.000 1.607 73 H HN -0.126 nan 8.280 nan 0.000 0.566 74 M N 0.817 120.148 119.600 -0.449 0.000 2.520 74 M HA 0.583 5.063 4.480 0.000 0.000 0.283 74 M C -1.542 174.272 176.300 -0.811 0.000 1.237 74 M CA -0.451 54.545 55.300 -0.507 0.000 0.885 74 M CB 2.607 34.809 32.600 -0.662 0.000 1.727 74 M HN 0.463 nan 8.290 nan 0.000 0.468 75 G N 2.568 110.947 108.800 -0.702 0.000 2.506 75 G HA2 0.634 4.594 3.960 0.000 0.000 0.292 75 G HA3 0.634 4.594 3.960 0.000 0.000 0.292 75 G C -2.325 172.457 174.900 -0.198 0.000 1.425 75 G CA -0.762 43.745 45.100 -0.988 0.000 0.788 75 G HN 1.009 nan 8.290 nan 0.000 0.490 76 L N -1.794 119.386 121.223 -0.071 0.000 2.502 76 L HA 0.995 5.335 4.340 0.000 0.000 0.253 76 L C -0.581 176.346 176.870 0.095 0.000 1.070 76 L CA -0.914 53.950 54.840 0.039 0.000 0.871 76 L CB 1.784 43.822 42.059 -0.034 0.000 1.487 76 L HN 1.022 nan 8.230 nan 0.000 0.408 77 S N 1.154 116.905 115.700 0.084 0.000 2.526 77 S HA 0.806 5.276 4.470 0.000 0.000 0.293 77 S C -0.727 173.916 174.600 0.073 0.000 1.092 77 S CA -0.730 57.518 58.200 0.081 0.000 0.980 77 S CB 1.820 65.067 63.200 0.079 0.000 1.048 77 S HN 0.871 nan 8.310 nan 0.000 0.483 78 L N -0.295 120.970 121.223 0.069 0.000 2.333 78 L HA 1.065 5.405 4.340 0.000 0.000 0.269 78 L C -0.529 176.385 176.870 0.074 0.000 1.010 78 L CA -1.135 53.751 54.840 0.076 0.000 0.818 78 L CB 1.617 43.717 42.059 0.068 0.000 1.306 78 L HN 0.955 nan 8.230 nan 0.000 0.430 79 A N 1.341 124.209 122.820 0.080 0.000 2.499 79 A HA 0.918 5.238 4.320 0.000 0.000 0.280 79 A C 0.100 177.726 177.584 0.071 0.000 1.135 79 A CA 0.288 52.366 52.037 0.068 0.000 0.744 79 A CB 0.392 19.429 19.000 0.062 0.000 1.213 79 A HN 1.838 nan 8.150 nan 0.000 0.434 80 G N 0.529 109.367 108.800 0.063 0.000 2.225 80 G HA2 0.146 4.106 3.960 0.000 0.000 0.203 80 G HA3 0.146 4.106 3.960 0.000 0.000 0.203 80 G C -0.830 174.107 174.900 0.062 0.000 1.335 80 G CA -0.634 44.504 45.100 0.064 0.000 1.183 80 G HN 1.029 nan 8.290 nan 0.000 0.488 81 L N 1.984 123.250 121.223 0.071 0.000 2.565 81 L HA 0.376 4.716 4.340 0.000 0.000 0.275 81 L C 2.178 179.090 176.870 0.071 0.000 1.137 81 L CA 0.303 55.181 54.840 0.064 0.000 0.915 81 L CB 0.762 42.861 42.059 0.066 0.000 1.232 81 L HN 0.924 nan 8.230 nan 0.000 0.473 82 A N 6.296 129.148 122.820 0.054 0.000 1.892 82 A HA -0.122 4.199 4.320 0.000 0.000 0.218 82 A C -0.196 177.421 177.584 0.055 0.000 1.188 82 A CA 1.508 53.577 52.037 0.052 0.000 0.631 82 A CB -1.371 17.653 19.000 0.040 0.000 0.822 82 A HN 0.636 nan 8.150 nan 0.000 0.447 83 P HA -0.150 nan 4.420 nan 0.000 0.216 83 P C 0.415 177.762 177.300 0.078 0.000 1.153 83 P CA 1.621 64.751 63.100 0.050 0.000 0.858 83 P CB -0.154 31.567 31.700 0.034 0.000 0.789 84 D N -1.285 119.181 120.400 0.109 0.000 2.264 84 D HA -0.067 4.573 4.640 0.000 0.000 0.208 84 D C 1.903 178.302 176.300 0.166 0.000 0.966 84 D CA 1.179 55.300 54.000 0.203 0.000 0.864 84 D CB -0.631 40.335 40.800 0.277 0.000 0.933 84 D HN 0.105 nan 8.370 nan 0.000 0.499 85 A N 0.375 123.255 122.820 0.100 0.000 1.970 85 A HA -0.079 4.241 4.320 0.000 0.000 0.216 85 A C 2.133 179.731 177.584 0.023 0.000 1.170 85 A CA 0.932 52.998 52.037 0.048 0.000 0.645 85 A CB -0.300 18.730 19.000 0.050 0.000 0.816 85 A HN 0.100 nan 8.150 nan 0.000 0.447 86 R N -0.230 120.294 120.500 0.040 0.000 2.073 86 R HA -0.095 4.245 4.340 0.000 0.000 0.234 86 R C 1.858 178.179 176.300 0.035 0.000 1.134 86 R CA 1.830 57.948 56.100 0.029 0.000 0.952 86 R CB -0.408 29.912 30.300 0.034 0.000 0.850 86 R HN 0.263 nan 8.270 nan 0.000 0.433 87 V N 1.348 121.300 119.914 0.064 0.000 2.261 87 V HA -0.257 3.863 4.120 0.000 0.000 0.246 87 V C 2.391 178.514 176.094 0.048 0.000 1.047 87 V CA 1.832 64.183 62.300 0.085 0.000 1.015 87 V CB -0.408 31.515 31.823 0.167 0.000 0.642 87 V HN 0.348 nan 8.190 nan 0.000 0.446 88 L N 0.693 121.902 121.223 -0.023 0.000 2.083 88 L HA -0.156 4.184 4.340 0.000 0.000 0.209 88 L C 2.725 179.546 176.870 -0.081 0.000 1.083 88 L CA 1.873 56.619 54.840 -0.156 0.000 0.752 88 L CB -0.702 41.142 42.059 -0.358 0.000 0.899 88 L HN 0.570 nan 8.230 nan 0.000 0.433 89 S N -0.784 114.874 115.700 -0.069 0.000 2.387 89 S HA -0.200 4.270 4.470 0.000 0.000 0.226 89 S C 1.847 176.418 174.600 -0.047 0.000 1.026 89 S CA 1.152 59.306 58.200 -0.077 0.000 0.972 89 S CB -0.613 62.544 63.200 -0.071 0.000 0.814 89 S HN 0.456 nan 8.310 nan 0.000 0.477 90 N N 0.630 119.326 118.700 -0.006 0.000 2.120 90 N HA -0.206 4.534 4.740 0.000 0.000 0.188 90 N C 1.715 177.240 175.510 0.024 0.000 1.024 90 N CA 1.654 54.709 53.050 0.007 0.000 0.852 90 N CB -0.443 38.062 38.487 0.031 0.000 1.003 90 N HN 0.664 nan 8.380 nan 0.000 0.424 91 Y N 0.902 121.155 120.300 -0.078 0.000 2.242 91 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 91 Y C 2.261 178.103 175.900 -0.097 0.000 1.137 91 Y CA 0.907 58.957 58.100 -0.083 0.000 1.181 91 Y CB -0.269 38.129 38.460 -0.104 0.000 0.989 91 Y HN 0.041 nan 8.280 nan 0.000 0.527 92 L N 0.746 121.905 121.223 -0.106 0.000 2.156 92 L HA -0.083 4.257 4.340 0.000 0.000 0.208 92 L C 2.304 179.054 176.870 -0.199 0.000 1.095 92 L CA 1.491 56.210 54.840 -0.201 0.000 0.770 92 L CB -0.595 41.373 42.059 -0.151 0.000 0.914 92 L HN 0.111 nan 8.230 nan 0.000 0.439 93 R N -1.124 119.289 120.500 -0.146 0.000 2.075 93 R HA -0.149 4.191 4.340 0.000 0.000 0.232 93 R C 2.208 178.446 176.300 -0.103 0.000 1.126 93 R CA 1.716 57.748 56.100 -0.114 0.000 0.963 93 R CB -0.290 29.962 30.300 -0.080 0.000 0.858 93 R HN 0.536 nan 8.270 nan 0.000 0.435 94 Q N -0.020 119.701 119.800 -0.132 0.000 2.046 94 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 94 Q C 2.167 178.089 176.000 -0.130 0.000 0.975 94 Q CA 0.970 56.705 55.803 -0.113 0.000 0.836 94 Q CB 0.014 28.675 28.738 -0.130 0.000 0.896 94 Q HN 0.255 nan 8.270 nan 0.000 0.428 95 Q N 0.058 119.684 119.800 -0.290 0.000 2.124 95 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 95 Q C 2.209 178.183 176.000 -0.043 0.000 0.977 95 Q CA 1.083 56.747 55.803 -0.232 0.000 0.850 95 Q CB -0.565 27.932 28.738 -0.403 0.000 0.901 95 Q HN 0.440 nan 8.270 nan 0.000 0.429 96 C N 0.552 119.820 119.300 -0.053 0.000 2.446 96 C HA -0.062 4.398 4.460 0.000 0.000 0.277 96 C C 2.523 177.548 174.990 0.058 0.000 1.275 96 C CA 0.437 59.471 59.018 0.026 0.000 1.727 96 C CB -1.239 26.507 27.740 0.011 0.000 2.010 96 C HN 0.611 nan 8.230 nan 0.000 0.486 97 N N -0.858 117.863 118.700 0.035 0.000 2.120 97 N HA -0.199 4.541 4.740 0.000 0.000 0.188 97 N C 1.757 177.311 175.510 0.074 0.000 1.024 97 N CA 1.282 54.357 53.050 0.041 0.000 0.852 97 N CB -0.213 38.288 38.487 0.024 0.000 1.003 97 N HN 0.645 nan 8.380 nan 0.000 0.424 98 Y N 1.335 121.622 120.300 -0.021 0.000 2.114 98 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 98 Y C 2.900 178.843 175.900 0.071 0.000 1.143 98 Y CA 1.866 59.970 58.100 0.007 0.000 1.135 98 Y CB -0.791 37.669 38.460 -0.001 0.000 0.980 98 Y HN -0.030 nan 8.280 nan 0.000 0.499 99 S N -0.910 114.939 115.700 0.247 0.000 2.374 99 S HA -0.248 4.222 4.470 0.000 0.000 0.227 99 S C 2.249 176.920 174.600 0.118 0.000 1.037 99 S CA 1.927 60.262 58.200 0.225 0.000 1.024 99 S CB -0.701 62.586 63.200 0.146 0.000 0.861 99 S HN 0.594 nan 8.310 nan 0.000 0.456 100 S N 1.390 117.117 115.700 0.045 0.000 2.338 100 S HA 0.041 4.511 4.470 0.000 0.000 0.218 100 S C 1.847 176.416 174.600 -0.052 0.000 1.032 100 S CA 1.492 59.693 58.200 0.001 0.000 0.999 100 S CB -0.611 62.588 63.200 -0.001 0.000 0.905 100 S HN 0.481 nan 8.310 nan 0.000 0.439 101 L N 1.042 122.208 121.223 -0.096 0.000 2.012 101 L HA -0.121 4.219 4.340 0.000 0.000 0.210 101 L C 2.364 179.081 176.870 -0.254 0.000 1.073 101 L CA 1.106 55.854 54.840 -0.154 0.000 0.748 101 L CB -0.764 41.203 42.059 -0.153 0.000 0.891 101 L HN 0.204 nan 8.230 nan 0.000 0.431 102 V N -1.367 118.293 119.914 -0.424 0.000 2.346 102 V HA -0.177 3.943 4.120 0.000 0.000 0.244 102 V C 1.675 177.372 176.094 -0.661 0.000 1.037 102 V CA 1.657 63.562 62.300 -0.658 0.000 1.029 102 V CB -0.346 30.809 31.823 -1.114 0.000 0.663 102 V HN 0.268 nan 8.190 nan 0.000 0.454 103 F N -0.639 119.210 119.950 -0.168 0.000 2.678 103 F HA 0.341 4.868 4.527 0.000 0.000 0.305 103 F C 1.191 176.944 175.800 -0.077 0.000 1.090 103 F CA 0.167 58.109 58.000 -0.097 0.000 1.272 103 F CB -0.554 38.406 39.000 -0.067 0.000 1.060 103 F HN 0.191 nan 8.300 nan 0.000 0.576 104 N N 1.807 120.534 118.700 0.045 0.000 2.727 104 N HA -0.264 4.476 4.740 0.000 0.000 0.249 104 N C -0.001 175.527 175.510 0.030 0.000 1.048 104 N CA 0.069 53.127 53.050 0.013 0.000 0.714 104 N CB -0.335 38.150 38.487 -0.004 0.000 0.959 104 N HN 0.403 nan 8.380 nan 0.000 0.544 105 R N 1.019 121.548 120.500 0.049 0.000 2.628 105 R HA 0.319 4.659 4.340 0.000 0.000 0.288 105 R C -1.016 175.267 176.300 -0.029 0.000 0.980 105 R CA -0.742 55.364 56.100 0.010 0.000 0.891 105 R CB 1.079 31.397 30.300 0.030 0.000 1.188 105 R HN 0.067 nan 8.270 nan 0.000 0.450 106 K N 3.078 123.412 120.400 -0.109 0.000 2.249 106 K HA 0.152 4.472 4.320 0.000 0.000 0.280 106 K C -0.315 176.226 176.600 -0.099 0.000 1.033 106 K CA -0.652 55.502 56.287 -0.222 0.000 0.946 106 K CB 0.904 33.067 32.500 -0.562 0.000 1.005 106 K HN 0.300 nan 8.250 nan 0.000 0.469 107 L N 2.976 124.229 121.223 0.051 0.000 2.462 107 L HA 0.074 4.414 4.340 0.000 0.000 0.272 107 L C -0.230 176.715 176.870 0.126 0.000 1.166 107 L CA 0.518 55.412 54.840 0.090 0.000 0.880 107 L CB 0.233 42.347 42.059 0.093 0.000 1.142 107 L HN 0.753 nan 8.230 nan 0.000 0.473 108 A N 4.813 127.640 122.820 0.012 0.000 2.520 108 A HA 0.246 4.566 4.320 0.000 0.000 0.245 108 A C 1.300 178.831 177.584 -0.089 0.000 1.072 108 A CA -0.017 51.994 52.037 -0.044 0.000 0.761 108 A CB 0.270 19.221 19.000 -0.082 0.000 1.004 108 A HN 0.788 nan 8.150 nan 0.000 0.499 109 V N 2.321 122.137 119.914 -0.163 0.000 2.392 109 V HA -0.254 3.866 4.120 0.000 0.000 0.249 109 V C 2.425 178.367 176.094 -0.252 0.000 1.059 109 V CA 2.506 64.682 62.300 -0.206 0.000 1.051 109 V CB -0.914 30.760 31.823 -0.247 0.000 0.658 109 V HN 1.100 nan 8.190 nan 0.000 0.455 110 E N 0.281 120.291 120.200 -0.316 0.000 2.150 110 E HA -0.263 4.087 4.350 0.000 0.000 0.193 110 E C 2.337 178.749 176.600 -0.313 0.000 0.985 110 E CA 1.188 57.396 56.400 -0.320 0.000 0.814 110 E CB -0.033 29.522 29.700 -0.242 0.000 0.752 110 E HN 0.508 nan 8.360 nan 0.000 0.466 111 R N 0.152 120.583 120.500 -0.115 0.000 2.090 111 R HA -0.011 4.329 4.340 0.000 0.000 0.228 111 R C 2.117 178.403 176.300 -0.024 0.000 1.110 111 R CA 1.330 57.446 56.100 0.027 0.000 0.973 111 R CB -0.326 29.984 30.300 0.016 0.000 0.869 111 R HN 0.203 nan 8.270 nan 0.000 0.440 112 A N -0.016 122.752 122.820 -0.086 0.000 1.902 112 A HA -0.048 4.272 4.320 0.000 0.000 0.217 112 A C 2.350 179.877 177.584 -0.095 0.000 1.181 112 A CA 1.660 53.643 52.037 -0.089 0.000 0.623 112 A CB -1.403 17.525 19.000 -0.119 0.000 0.818 112 A HN 0.548 nan 8.150 nan 0.000 0.443 113 G N -1.068 107.633 108.800 -0.164 0.000 2.446 113 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 113 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 113 G C 1.472 176.313 174.900 -0.098 0.000 1.168 113 G CA 1.172 46.174 45.100 -0.163 0.000 0.771 113 G HN 0.666 nan 8.290 nan 0.000 0.551 114 H N 0.374 119.440 119.070 -0.007 0.000 2.387 114 H HA 0.046 4.602 4.556 -0.000 0.000 0.299 114 H C 2.721 178.061 175.328 0.019 0.000 1.090 114 H CA 0.963 57.014 56.048 0.005 0.000 1.332 114 H CB -0.322 29.434 29.762 -0.010 0.000 1.386 114 H HN 0.292 nan 8.280 nan 0.000 0.516 115 L N 0.035 121.340 121.223 0.137 0.000 2.093 115 L HA -0.123 4.217 4.340 0.000 0.000 0.208 115 L C 2.597 179.539 176.870 0.120 0.000 1.085 115 L CA 0.575 55.503 54.840 0.147 0.000 0.755 115 L CB -0.337 41.811 42.059 0.147 0.000 0.904 115 L HN 0.144 nan 8.230 nan 0.000 0.435 116 L N -0.913 120.324 121.223 0.024 0.000 2.056 116 L HA -0.251 4.089 4.340 0.000 0.000 0.207 116 L C 2.926 179.791 176.870 -0.008 0.000 1.078 116 L CA 1.074 55.828 54.840 -0.144 0.000 0.749 116 L CB -0.542 41.297 42.059 -0.367 0.000 0.901 116 L HN 0.498 nan 8.230 nan 0.000 0.433 117 C N 0.561 119.932 119.300 0.118 0.000 2.413 117 C HA -0.204 4.256 4.460 0.000 0.000 0.277 117 C C 2.404 177.455 174.990 0.102 0.000 1.228 117 C CA 1.395 60.518 59.018 0.174 0.000 1.731 117 C CB -0.708 27.122 27.740 0.149 0.000 2.042 117 C HN 0.526 nan 8.230 nan 0.000 0.468 118 D N 0.190 120.631 120.400 0.067 0.000 2.218 118 D HA -0.113 4.527 4.640 0.000 0.000 0.204 118 D C 2.241 178.534 176.300 -0.011 0.000 0.976 118 D CA 1.088 55.108 54.000 0.034 0.000 0.853 118 D CB -0.491 40.332 40.800 0.038 0.000 0.939 118 D HN 0.665 nan 8.370 nan 0.000 0.481 119 K N 0.333 120.683 120.400 -0.084 0.000 2.116 119 K HA 0.036 4.356 4.320 0.000 0.000 0.203 119 K C 1.928 178.497 176.600 -0.052 0.000 1.052 119 K CA 0.812 56.985 56.287 -0.190 0.000 0.952 119 K CB 0.117 32.300 32.500 -0.528 0.000 0.729 119 K HN 0.012 nan 8.250 nan 0.000 0.446 120 A N 1.102 123.920 122.820 -0.005 0.000 1.929 120 A HA -0.160 4.160 4.320 0.000 0.000 0.216 120 A C 2.071 179.744 177.584 0.148 0.000 1.176 120 A CA 1.031 53.159 52.037 0.152 0.000 0.628 120 A CB -0.457 18.708 19.000 0.276 0.000 0.816 120 A HN 0.336 nan 8.150 nan 0.000 0.444 121 Q N 0.441 120.291 119.800 0.084 0.000 2.124 121 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 121 Q C 1.793 177.817 176.000 0.039 0.000 0.977 121 Q CA 1.929 57.762 55.803 0.051 0.000 0.850 121 Q CB -0.218 28.543 28.738 0.038 0.000 0.901 121 Q HN 0.720 nan 8.270 nan 0.000 0.429 122 K N 0.186 120.609 120.400 0.039 0.000 2.152 122 K HA -0.077 4.243 4.320 0.000 0.000 0.206 122 K C 1.513 178.126 176.600 0.022 0.000 1.048 122 K CA 1.129 57.430 56.287 0.024 0.000 0.933 122 K CB -0.056 32.453 32.500 0.014 0.000 0.721 122 K HN 0.257 nan 8.250 nan 0.000 0.447 123 N N 0.634 119.367 118.700 0.055 0.000 2.434 123 N HA -0.044 4.696 4.740 0.000 0.000 0.196 123 N C 0.626 176.130 175.510 -0.009 0.000 1.183 123 N CA 0.981 54.040 53.050 0.016 0.000 0.849 123 N CB 0.562 39.070 38.487 0.034 0.000 0.992 123 N HN 0.307 nan 8.380 nan 0.000 0.460 124 T N -4.038 110.509 114.554 -0.010 0.000 3.111 124 T HA 0.152 4.502 4.350 0.000 0.000 0.284 124 T C 1.015 175.668 174.700 -0.079 0.000 0.983 124 T CA -0.297 61.774 62.100 -0.048 0.000 0.900 124 T CB 0.598 69.441 68.868 -0.042 0.000 1.132 124 T HN -0.016 nan 8.240 nan 0.000 0.531 125 Q N 0.202 119.971 119.800 -0.051 0.000 2.157 125 Q HA 0.425 4.765 4.340 0.000 0.000 0.235 125 Q C -0.473 175.512 176.000 -0.024 0.000 0.803 125 Q CA -0.115 55.656 55.803 -0.054 0.000 0.967 125 Q CB 1.098 29.819 28.738 -0.028 0.000 1.150 125 Q HN 0.365 nan 8.270 nan 0.000 0.482 126 S N 0.034 115.728 115.700 -0.010 0.000 2.532 126 S HA 0.320 4.790 4.470 0.000 0.000 0.301 126 S C -1.329 173.302 174.600 0.052 0.000 1.083 126 S CA -0.572 57.644 58.200 0.025 0.000 1.025 126 S CB 0.949 64.157 63.200 0.015 0.000 1.056 126 S HN 0.287 nan 8.310 nan 0.000 0.494 127 Y N 1.766 122.041 120.300 -0.043 0.000 2.480 127 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 127 Y C 1.302 177.179 175.900 -0.039 0.000 1.220 127 Y CA 1.525 59.600 58.100 -0.041 0.000 1.430 127 Y CB 0.164 38.605 38.460 -0.032 0.000 1.311 127 Y HN 0.915 nan 8.280 nan 0.000 0.575 128 G N 2.681 111.047 108.800 -0.723 0.000 2.420 128 G HA2 -0.245 3.715 3.960 0.000 0.000 0.221 128 G HA3 -0.245 3.715 3.960 0.000 0.000 0.221 128 G C 0.645 175.367 174.900 -0.296 0.000 1.117 128 G CA 0.034 44.799 45.100 -0.557 0.000 0.657 128 G HN 1.261 nan 8.290 nan 0.000 0.512 129 G N 0.254 108.934 108.800 -0.200 0.000 2.535 129 G HA2 0.693 4.653 3.960 0.000 0.000 0.282 129 G HA3 0.693 4.653 3.960 0.000 0.000 0.282 129 G C 0.090 174.896 174.900 -0.156 0.000 1.350 129 G CA 0.308 45.310 45.100 -0.163 0.000 1.039 129 G HN 1.317 nan 8.290 nan 0.000 0.509 130 R N -1.169 119.233 120.500 -0.164 0.000 2.740 130 R HA 0.552 4.892 4.340 0.000 0.000 0.273 130 R C -3.221 172.983 176.300 -0.160 0.000 0.998 130 R CA -1.594 54.423 56.100 -0.137 0.000 0.900 130 R CB 1.410 31.634 30.300 -0.126 0.000 1.223 130 R HN 0.247 nan 8.270 nan 0.000 0.466 131 P HA 0.091 nan 4.420 nan 0.000 0.274 131 P C -1.136 176.137 177.300 -0.044 0.000 1.246 131 P CA -0.268 62.815 63.100 -0.029 0.000 0.795 131 P CB 0.237 31.943 31.700 0.010 0.000 1.006 132 Y N -0.243 120.076 120.300 0.033 0.000 2.411 132 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 132 Y C 1.760 177.692 175.900 0.054 0.000 1.186 132 Y CA 0.607 58.744 58.100 0.061 0.000 1.381 132 Y CB 0.151 38.691 38.460 0.135 0.000 1.273 132 Y HN 0.384 nan 8.280 nan 0.000 0.546 133 G N 2.148 111.053 108.800 0.175 0.000 4.464 133 G HA2 0.451 4.411 3.960 0.000 0.000 0.297 133 G HA3 0.451 4.411 3.960 0.000 0.000 0.297 133 G C -1.387 173.592 174.900 0.130 0.000 1.342 133 G CA -0.184 44.988 45.100 0.119 0.000 1.335 133 G HN 0.513 nan 8.290 nan 0.000 0.609 134 V N -0.188 119.828 119.914 0.170 0.000 3.077 134 V HA 0.852 4.972 4.120 0.000 0.000 0.299 134 V C -0.184 176.017 176.094 0.180 0.000 1.276 134 V CA -0.210 62.187 62.300 0.162 0.000 0.993 134 V CB 2.174 34.105 31.823 0.180 0.000 1.076 134 V HN 0.527 nan 8.190 nan 0.000 0.434 135 G N 4.457 113.339 108.800 0.137 0.000 2.400 135 G HA2 0.762 4.722 3.960 0.000 0.000 0.333 135 G HA3 0.762 4.722 3.960 0.000 0.000 0.333 135 G C -1.549 173.479 174.900 0.213 0.000 1.143 135 G CA -0.674 44.506 45.100 0.132 0.000 0.914 135 G HN 0.817 nan 8.290 nan 0.000 0.480 136 L N 0.685 122.092 121.223 0.307 0.000 2.422 136 L HA 0.514 4.854 4.340 0.000 0.000 0.264 136 L C -0.679 176.293 176.870 0.169 0.000 0.984 136 L CA -0.732 54.241 54.840 0.223 0.000 0.819 136 L CB 2.542 44.712 42.059 0.185 0.000 1.330 136 L HN 0.227 nan 8.230 nan 0.000 0.410 137 L N 3.924 125.210 121.223 0.106 0.000 2.316 137 L HA 0.527 4.867 4.340 0.000 0.000 0.280 137 L C -0.978 175.935 176.870 0.072 0.000 1.006 137 L CA -0.507 54.386 54.840 0.089 0.000 0.836 137 L CB 1.773 43.882 42.059 0.082 0.000 1.221 137 L HN 0.406 nan 8.230 nan 0.000 0.418 138 I N 4.933 125.536 120.570 0.054 0.000 2.359 138 I HA 0.438 4.608 4.170 0.000 0.000 0.294 138 I C 0.074 176.228 176.117 0.061 0.000 0.987 138 I CA -0.226 61.090 61.300 0.027 0.000 1.225 138 I CB 1.563 39.545 38.000 -0.030 0.000 1.366 138 I HN 0.400 nan 8.210 nan 0.000 0.466 139 I N 2.348 122.978 120.570 0.099 0.000 2.689 139 I HA 1.072 5.242 4.170 0.000 0.000 0.299 139 I C -0.127 176.083 176.117 0.154 0.000 1.059 139 I CA -0.443 60.945 61.300 0.146 0.000 1.055 139 I CB 2.296 40.405 38.000 0.182 0.000 1.243 139 I HN 0.633 nan 8.210 nan 0.000 0.425 140 G N 2.930 111.839 108.800 0.182 0.000 2.519 140 G HA2 0.407 4.367 3.960 0.000 0.000 0.292 140 G HA3 0.407 4.367 3.960 0.000 0.000 0.292 140 G C -2.667 172.413 174.900 0.299 0.000 1.507 140 G CA -0.618 44.594 45.100 0.187 0.000 0.806 140 G HN 0.666 nan 8.290 nan 0.000 0.523 141 Y N 2.219 122.627 120.300 0.180 0.000 2.334 141 Y HA 0.532 5.082 4.550 -0.000 0.000 0.336 141 Y C -0.164 175.876 175.900 0.233 0.000 0.960 141 Y CA -0.502 57.698 58.100 0.167 0.000 1.164 141 Y CB 1.286 39.790 38.460 0.074 0.000 1.155 141 Y HN 0.846 nan 8.280 nan 0.000 0.478 142 D N 2.186 122.552 120.400 -0.056 0.000 2.808 142 D HA 0.240 4.880 4.640 0.000 0.000 0.249 142 D C 0.234 176.429 176.300 -0.174 0.000 1.151 142 D CA -0.579 53.411 54.000 -0.017 0.000 1.089 142 D CB 0.611 41.447 40.800 0.061 0.000 1.295 142 D HN 0.309 nan 8.370 nan 0.000 0.631 143 K N -0.893 119.453 120.400 -0.090 0.000 2.574 143 K HA 0.021 4.341 4.320 0.000 0.000 0.193 143 K C 0.647 177.199 176.600 -0.080 0.000 1.035 143 K CA 0.923 57.159 56.287 -0.084 0.000 0.982 143 K CB -0.154 32.315 32.500 -0.053 0.000 0.795 143 K HN 0.455 nan 8.250 nan 0.000 0.491 144 S N -1.284 114.385 115.700 -0.053 0.000 2.855 144 S HA 0.349 4.819 4.470 0.000 0.000 0.249 144 S C 0.543 175.065 174.600 -0.129 0.000 1.033 144 S CA -0.138 58.056 58.200 -0.009 0.000 1.038 144 S CB 0.897 64.158 63.200 0.102 0.000 0.960 144 S HN 0.379 nan 8.310 nan 0.000 0.548 145 G N 1.294 109.842 108.800 -0.421 0.000 2.472 145 G HA2 0.298 4.258 3.960 0.000 0.000 0.205 145 G HA3 0.298 4.258 3.960 0.000 0.000 0.205 145 G C -0.104 174.335 174.900 -0.768 0.000 1.270 145 G CA -0.442 44.242 45.100 -0.694 0.000 0.974 145 G HN 1.379 nan 8.290 nan 0.000 0.542 146 A N 0.273 122.884 122.820 -0.347 0.000 2.340 146 A HA 0.752 5.072 4.320 0.000 0.000 0.268 146 A C 0.074 177.368 177.584 -0.483 0.000 1.100 146 A CA 0.164 52.146 52.037 -0.092 0.000 0.803 146 A CB 0.353 19.441 19.000 0.147 0.000 1.043 146 A HN 1.095 nan 8.150 nan 0.000 0.488 147 H N 0.365 119.475 119.070 0.066 0.000 2.961 147 H HA 0.590 5.146 4.556 -0.000 0.000 0.371 147 H C -1.748 173.600 175.328 0.034 0.000 1.190 147 H CA -0.593 55.466 56.048 0.018 0.000 1.138 147 H CB 1.785 31.535 29.762 -0.020 0.000 1.816 147 H HN 0.574 nan 8.280 nan 0.000 0.551 148 L N 2.519 123.824 121.223 0.136 0.000 2.436 148 L HA 0.472 4.812 4.340 0.000 0.000 0.268 148 L C -1.978 174.923 176.870 0.052 0.000 0.974 148 L CA -0.554 54.339 54.840 0.089 0.000 0.826 148 L CB 1.575 43.681 42.059 0.078 0.000 1.291 148 L HN 0.349 nan 8.230 nan 0.000 0.406 149 L N 3.600 124.850 121.223 0.045 0.000 2.370 149 L HA 0.620 4.960 4.340 0.000 0.000 0.266 149 L C -0.511 176.390 176.870 0.053 0.000 1.002 149 L CA -0.270 54.586 54.840 0.026 0.000 0.818 149 L CB 2.025 44.084 42.059 -0.000 0.000 1.325 149 L HN 0.689 nan 8.230 nan 0.000 0.418 150 E N 1.896 122.129 120.200 0.055 0.000 2.165 150 E HA 0.329 4.679 4.350 0.000 0.000 0.266 150 E C -1.832 174.831 176.600 0.105 0.000 0.889 150 E CA -0.588 55.857 56.400 0.074 0.000 0.756 150 E CB 1.376 31.100 29.700 0.041 0.000 1.131 150 E HN 0.397 nan 8.360 nan 0.000 0.411 151 F N 4.396 124.335 119.950 -0.017 0.000 2.411 151 F HA 0.372 4.899 4.527 0.000 0.000 0.352 151 F C -0.850 174.941 175.800 -0.014 0.000 1.123 151 F CA -0.511 57.473 58.000 -0.027 0.000 1.044 151 F CB 1.145 40.118 39.000 -0.044 0.000 1.135 151 F HN 0.297 nan 8.300 nan 0.000 0.461 152 Q N 7.381 126.677 119.800 -0.840 0.000 2.312 152 Q HA 0.321 4.661 4.340 0.000 0.000 0.263 152 Q C -2.060 173.322 176.000 -1.030 0.000 0.995 152 Q CA -2.314 53.058 55.803 -0.719 0.000 0.853 152 Q CB 1.853 30.401 28.738 -0.317 0.000 1.300 152 Q HN 0.422 nan 8.270 nan 0.000 0.448 153 P HA -0.205 nan 4.420 nan 0.000 0.219 153 P C 1.094 178.288 177.300 -0.176 0.000 1.144 153 P CA 1.587 64.501 63.100 -0.310 0.000 0.806 153 P CB 0.318 31.984 31.700 -0.057 0.000 0.771 154 S N -2.116 113.461 115.700 -0.205 0.000 2.447 154 S HA 0.036 4.506 4.470 0.000 0.000 0.233 154 S C 1.781 176.327 174.600 -0.089 0.000 1.006 154 S CA 1.098 59.231 58.200 -0.112 0.000 0.957 154 S CB -1.201 61.936 63.200 -0.104 0.000 0.773 154 S HN 0.301 nan 8.310 nan 0.000 0.507 155 G N 0.820 109.523 108.800 -0.162 0.000 2.184 155 G HA2 -0.177 3.783 3.960 0.000 0.000 0.206 155 G HA3 -0.177 3.783 3.960 0.000 0.000 0.206 155 G C -0.311 174.573 174.900 -0.027 0.000 0.995 155 G CA -0.266 44.815 45.100 -0.032 0.000 0.651 155 G HN 0.469 nan 8.290 nan 0.000 0.511 156 N N 0.701 119.335 118.700 -0.110 0.000 2.430 156 N HA 0.469 5.209 4.740 0.000 0.000 0.265 156 N C -0.343 175.137 175.510 -0.050 0.000 1.100 156 N CA 0.234 53.248 53.050 -0.059 0.000 0.961 156 N CB 2.000 40.448 38.487 -0.066 0.000 1.075 156 N HN 0.130 nan 8.380 nan 0.000 0.478 157 V N 2.229 122.158 119.914 0.024 0.000 2.487 157 V HA 0.453 4.573 4.120 0.000 0.000 0.298 157 V C 0.054 176.155 176.094 0.011 0.000 1.028 157 V CA -0.537 61.793 62.300 0.051 0.000 0.860 157 V CB 1.981 33.862 31.823 0.096 0.000 0.991 157 V HN 0.570 nan 8.190 nan 0.000 0.427 158 T N 3.442 117.998 114.554 0.005 0.000 2.876 158 T HA 0.452 4.802 4.350 0.000 0.000 0.289 158 T C -0.667 174.021 174.700 -0.020 0.000 1.014 158 T CA -0.570 61.523 62.100 -0.011 0.000 0.986 158 T CB 2.200 71.064 68.868 -0.007 0.000 1.021 158 T HN 0.763 nan 8.240 nan 0.000 0.458 159 E N 2.425 122.600 120.200 -0.041 0.000 2.197 159 E HA 0.631 4.981 4.350 0.000 0.000 0.281 159 E C -1.082 175.464 176.600 -0.090 0.000 0.995 159 E CA -0.496 55.871 56.400 -0.055 0.000 0.808 159 E CB 0.563 30.227 29.700 -0.060 0.000 1.093 159 E HN 0.454 nan 8.360 nan 0.000 0.394 160 L N 2.825 123.992 121.223 -0.093 0.000 2.301 160 L HA 0.331 4.671 4.340 0.000 0.000 0.249 160 L C -0.221 176.553 176.870 -0.159 0.000 1.069 160 L CA -0.936 53.828 54.840 -0.127 0.000 0.865 160 L CB 0.716 42.772 42.059 -0.005 0.000 1.467 160 L HN 0.611 nan 8.230 nan 0.000 0.419 161 Y N -0.149 120.173 120.300 0.037 0.000 2.476 161 Y HA 0.434 4.984 4.550 0.000 0.000 0.283 161 Y C 1.125 177.050 175.900 0.042 0.000 1.109 161 Y CA 0.419 58.539 58.100 0.034 0.000 1.246 161 Y CB 0.610 39.083 38.460 0.022 0.000 1.068 161 Y HN 0.582 nan 8.280 nan 0.000 0.552 162 G N -1.776 107.138 108.800 0.189 0.000 2.547 162 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 162 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 162 G C -1.310 173.655 174.900 0.108 0.000 1.471 162 G CA -0.040 45.142 45.100 0.137 0.000 0.798 162 G HN -0.067 nan 8.290 nan 0.000 0.504 163 T N -1.894 112.718 114.554 0.096 0.000 2.636 163 T HA 0.781 5.131 4.350 0.000 0.000 0.298 163 T C -1.676 173.070 174.700 0.077 0.000 1.849 163 T CA 0.775 62.924 62.100 0.082 0.000 0.963 163 T CB 0.882 69.790 68.868 0.066 0.000 1.907 163 T HN 2.453 nan 8.240 nan 0.000 0.496 164 A N 1.187 124.047 122.820 0.067 0.000 2.594 164 A HA 0.876 5.196 4.320 0.000 0.000 0.295 164 A C -1.254 176.361 177.584 0.051 0.000 1.071 164 A CA -0.650 51.423 52.037 0.059 0.000 0.685 164 A CB 1.088 20.124 19.000 0.060 0.000 1.285 164 A HN 1.416 nan 8.150 nan 0.000 0.405 165 I N -1.363 119.235 120.570 0.048 0.000 2.865 165 I HA 0.963 5.133 4.170 0.000 0.000 0.302 165 I C 0.253 176.396 176.117 0.042 0.000 1.140 165 I CA -0.352 60.974 61.300 0.043 0.000 1.021 165 I CB 2.119 40.146 38.000 0.045 0.000 1.233 165 I HN 2.021 nan 8.210 nan 0.000 0.427 166 G N 2.343 111.166 108.800 0.038 0.000 2.409 166 G HA2 0.349 4.309 3.960 0.000 0.000 0.421 166 G HA3 0.349 4.309 3.960 0.000 0.000 0.421 166 G C -0.617 174.303 174.900 0.033 0.000 1.259 166 G CA -0.399 44.723 45.100 0.037 0.000 1.011 166 G HN 1.510 nan 8.290 nan 0.000 0.497 167 A N -0.184 122.655 122.820 0.031 0.000 2.492 167 A HA 0.631 4.951 4.320 0.000 0.000 0.254 167 A C 1.470 179.071 177.584 0.027 0.000 1.091 167 A CA 1.464 53.518 52.037 0.028 0.000 0.768 167 A CB -0.419 18.596 19.000 0.025 0.000 1.028 167 A HN 1.968 nan 8.150 nan 0.000 0.498 168 R N 0.971 121.487 120.500 0.027 0.000 3.951 168 R HA -0.240 4.100 4.340 0.000 0.000 0.352 168 R C 1.510 177.828 176.300 0.029 0.000 1.178 168 R CA 1.067 57.183 56.100 0.026 0.000 0.949 168 R CB -2.666 27.648 30.300 0.022 0.000 1.452 168 R HN 1.116 nan 8.270 nan 0.000 0.540 169 S N 0.113 115.833 115.700 0.033 0.000 2.402 169 S HA -0.309 4.161 4.470 0.000 0.000 0.233 169 S C 1.758 176.385 174.600 0.044 0.000 1.030 169 S CA 1.431 59.654 58.200 0.038 0.000 1.003 169 S CB -0.084 63.139 63.200 0.039 0.000 0.813 169 S HN 0.407 nan 8.310 nan 0.000 0.477 170 Q N 2.191 122.016 119.800 0.041 0.000 2.248 170 Q HA 0.009 4.349 4.340 0.000 0.000 0.208 170 Q C 1.956 177.988 176.000 0.054 0.000 0.984 170 Q CA 1.828 57.658 55.803 0.045 0.000 0.875 170 Q CB -1.355 27.406 28.738 0.038 0.000 0.910 170 Q HN 0.652 nan 8.270 nan 0.000 0.433 171 G N -0.136 108.694 108.800 0.049 0.000 2.484 171 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 171 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 171 G C 1.473 176.424 174.900 0.085 0.000 1.219 171 G CA 1.310 46.444 45.100 0.055 0.000 0.791 171 G HN 0.544 nan 8.290 nan 0.000 0.550 172 A N 0.510 123.372 122.820 0.070 0.000 1.940 172 A HA -0.091 4.229 4.320 0.000 0.000 0.219 172 A C 2.243 179.929 177.584 0.169 0.000 1.176 172 A CA 2.313 54.412 52.037 0.103 0.000 0.631 172 A CB -0.473 18.561 19.000 0.056 0.000 0.814 172 A HN 0.425 nan 8.150 nan 0.000 0.446 173 K N -1.150 119.318 120.400 0.114 0.000 2.057 173 K HA -0.127 4.193 4.320 0.000 0.000 0.207 173 K C 2.008 178.667 176.600 0.098 0.000 1.049 173 K CA 1.826 58.174 56.287 0.101 0.000 0.931 173 K CB -0.243 32.300 32.500 0.072 0.000 0.714 173 K HN 0.483 nan 8.250 nan 0.000 0.440 174 T N -0.135 114.478 114.554 0.098 0.000 2.812 174 T HA -0.153 4.197 4.350 0.000 0.000 0.264 174 T C 1.377 176.126 174.700 0.082 0.000 1.042 174 T CA 1.241 63.386 62.100 0.076 0.000 1.140 174 T CB -0.390 68.520 68.868 0.070 0.000 0.870 174 T HN 0.369 nan 8.240 nan 0.000 0.445 175 Y N 1.902 122.214 120.300 0.019 0.000 2.128 175 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 175 Y C 1.943 177.854 175.900 0.017 0.000 1.154 175 Y CA 1.275 59.385 58.100 0.017 0.000 1.149 175 Y CB -0.547 37.923 38.460 0.017 0.000 0.976 175 Y HN 0.113 nan 8.280 nan 0.000 0.505 176 L N 0.232 121.473 121.223 0.031 0.000 2.056 176 L HA -0.197 4.143 4.340 0.000 0.000 0.207 176 L C 2.516 179.326 176.870 -0.099 0.000 1.078 176 L CA 1.859 56.663 54.840 -0.060 0.000 0.749 176 L CB -0.608 41.520 42.059 0.115 0.000 0.901 176 L HN 0.288 nan 8.230 nan 0.000 0.433 177 E N -0.359 119.820 120.200 -0.034 0.000 2.401 177 E HA -0.218 4.132 4.350 0.000 0.000 0.199 177 E C 2.271 178.826 176.600 -0.075 0.000 1.023 177 E CA 0.566 56.950 56.400 -0.027 0.000 0.859 177 E CB 0.236 29.941 29.700 0.008 0.000 0.780 177 E HN 0.198 nan 8.360 nan 0.000 0.523 178 R N -0.623 119.794 120.500 -0.139 0.000 2.087 178 R HA 0.053 4.393 4.340 0.000 0.000 0.213 178 R C 1.842 178.010 176.300 -0.220 0.000 1.137 178 R CA 1.373 57.378 56.100 -0.159 0.000 1.022 178 R CB -0.496 29.707 30.300 -0.162 0.000 0.920 178 R HN 0.079 nan 8.270 nan 0.000 0.451 179 T N 2.715 117.040 114.554 -0.381 0.000 3.155 179 T HA -0.058 4.292 4.350 0.000 0.000 0.264 179 T C 1.071 175.645 174.700 -0.210 0.000 1.160 179 T CA -0.063 61.819 62.100 -0.363 0.000 1.075 179 T CB -0.395 68.087 68.868 -0.642 0.000 0.921 179 T HN -0.016 nan 8.240 nan 0.000 0.533 184 G N 2.234 111.091 108.800 0.095 0.000 2.143 184 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 184 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 184 G C 0.155 175.037 174.900 -0.031 0.000 0.991 184 G CA 0.434 45.575 45.100 0.068 0.000 0.689 184 G HN 0.631 nan 8.290 nan 0.000 0.522 185 N N 0.022 118.647 118.700 -0.125 0.000 2.722 185 N HA 0.329 5.069 4.740 0.000 0.000 0.242 185 N C -0.856 174.521 175.510 -0.222 0.000 1.398 185 N CA -1.182 51.787 53.050 -0.135 0.000 0.755 185 N CB 1.297 39.748 38.487 -0.061 0.000 1.268 185 N HN 0.015 nan 8.380 nan 0.000 0.522 186 P HA -0.206 nan 4.420 nan 0.000 0.215 186 P C 0.491 177.741 177.300 -0.083 0.000 1.163 186 P CA 1.325 64.226 63.100 -0.332 0.000 0.894 186 P CB 0.342 31.883 31.700 -0.264 0.000 0.791 187 D N -0.221 120.176 120.400 -0.004 0.000 2.149 187 D HA -0.183 4.457 4.640 0.000 0.000 0.194 187 D C 1.972 178.338 176.300 0.110 0.000 1.001 187 D CA 1.142 55.215 54.000 0.123 0.000 0.849 187 D CB -0.265 40.556 40.800 0.036 0.000 0.939 187 D HN 0.251 nan 8.370 nan 0.000 0.449 188 E N 0.628 120.843 120.200 0.025 0.000 2.072 188 E HA -0.067 4.283 4.350 0.000 0.000 0.191 188 E C 2.429 179.049 176.600 0.034 0.000 0.985 188 E CA 0.031 56.447 56.400 0.028 0.000 0.801 188 E CB -0.364 29.337 29.700 0.002 0.000 0.750 188 E HN 0.346 nan 8.360 nan 0.000 0.452 189 L N 0.580 121.804 121.223 0.001 0.000 2.017 189 L HA -0.152 4.188 4.340 0.000 0.000 0.208 189 L C 2.404 179.284 176.870 0.016 0.000 1.073 189 L CA 0.936 55.782 54.840 0.010 0.000 0.745 189 L CB -0.228 41.823 42.059 -0.014 0.000 0.894 189 L HN 0.126 nan 8.230 nan 0.000 0.432 190 I N -0.341 120.226 120.570 -0.005 0.000 2.179 190 I HA -0.352 3.818 4.170 0.000 0.000 0.242 190 I C 2.503 178.604 176.117 -0.028 0.000 1.088 190 I CA 1.371 62.619 61.300 -0.087 0.000 1.357 190 I CB -0.350 37.476 38.000 -0.289 0.000 1.051 190 I HN 0.233 nan 8.210 nan 0.000 0.409 191 K N 0.943 121.409 120.400 0.110 0.000 2.063 191 K HA -0.168 4.152 4.320 0.000 0.000 0.208 191 K C 2.259 178.903 176.600 0.072 0.000 1.048 191 K CA 1.583 57.952 56.287 0.137 0.000 0.928 191 K CB -0.270 32.314 32.500 0.140 0.000 0.713 191 K HN 0.322 nan 8.250 nan 0.000 0.442 192 A N 0.951 123.819 122.820 0.081 0.000 1.972 192 A HA -0.098 4.222 4.320 0.000 0.000 0.219 192 A C 2.322 179.971 177.584 0.108 0.000 1.169 192 A CA 1.913 54.025 52.037 0.125 0.000 0.635 192 A CB -0.949 18.129 19.000 0.130 0.000 0.810 192 A HN 0.454 nan 8.150 nan 0.000 0.446 193 G N -0.677 108.153 108.800 0.050 0.000 2.394 193 G HA2 -0.053 3.907 3.960 0.000 0.000 0.215 193 G HA3 -0.053 3.907 3.960 0.000 0.000 0.215 193 G C 1.448 176.332 174.900 -0.027 0.000 1.165 193 G CA 1.121 46.235 45.100 0.023 0.000 0.784 193 G HN 0.313 nan 8.290 nan 0.000 0.535 194 V N 0.663 120.552 119.914 -0.042 0.000 2.515 194 V HA -0.122 3.998 4.120 0.000 0.000 0.250 194 V C 2.486 178.519 176.094 -0.102 0.000 1.058 194 V CA 2.064 64.331 62.300 -0.055 0.000 1.064 194 V CB -0.224 31.589 31.823 -0.016 0.000 0.675 194 V HN 0.548 nan 8.190 nan 0.000 0.461 195 E N 0.126 120.244 120.200 -0.135 0.000 2.208 195 E HA -0.119 4.231 4.350 0.000 0.000 0.193 195 E C 2.179 178.379 176.600 -0.666 0.000 0.988 195 E CA 1.008 57.232 56.400 -0.293 0.000 0.828 195 E CB -0.103 29.478 29.700 -0.198 0.000 0.763 195 E HN 0.595 nan 8.360 nan 0.000 0.478 196 A N 0.857 123.339 122.820 -0.563 0.000 1.930 196 A HA -0.033 4.287 4.320 0.000 0.000 0.215 196 A C 2.115 179.563 177.584 -0.227 0.000 1.176 196 A CA 0.531 52.246 52.037 -0.538 0.000 0.632 196 A CB -0.359 18.669 19.000 0.046 0.000 0.819 196 A HN 0.407 nan 8.150 nan 0.000 0.445 197 I N 0.719 121.208 120.570 -0.136 0.000 2.315 197 I HA -0.195 3.975 4.170 0.000 0.000 0.248 197 I C 2.324 178.395 176.117 -0.077 0.000 1.117 197 I CA 1.636 62.894 61.300 -0.070 0.000 1.404 197 I CB 0.029 38.005 38.000 -0.041 0.000 1.071 197 I HN 0.427 nan 8.210 nan 0.000 0.419 198 S N -0.495 115.138 115.700 -0.112 0.000 2.547 198 S HA -0.175 4.295 4.470 0.000 0.000 0.235 198 S C 1.665 176.212 174.600 -0.088 0.000 0.980 198 S CA 0.455 58.603 58.200 -0.086 0.000 0.941 198 S CB -0.204 62.942 63.200 -0.090 0.000 0.763 198 S HN 0.443 nan 8.310 nan 0.000 0.532 199 Q N 1.143 120.869 119.800 -0.122 0.000 2.444 199 Q HA 0.282 4.622 4.340 0.000 0.000 0.206 199 Q C 0.932 176.917 176.000 -0.024 0.000 0.948 199 Q CA 0.370 56.125 55.803 -0.081 0.000 0.946 199 Q CB -0.103 28.575 28.738 -0.101 0.000 1.027 199 Q HN 0.532 nan 8.270 nan 0.000 0.513 200 S N -1.192 114.495 115.700 -0.022 0.000 2.701 200 S HA 0.303 4.773 4.470 0.000 0.000 0.242 200 S C 0.105 174.707 174.600 0.003 0.000 1.025 200 S CA -0.342 57.859 58.200 0.001 0.000 1.016 200 S CB 0.530 63.735 63.200 0.009 0.000 0.977 200 S HN 0.204 nan 8.310 nan 0.000 0.546 201 L N 1.108 122.328 121.223 -0.005 0.000 2.482 201 L HA 0.468 4.808 4.340 0.000 0.000 0.242 201 L C 1.461 178.335 176.870 0.006 0.000 1.210 201 L CA 0.012 54.853 54.840 0.002 0.000 0.819 201 L CB 0.330 42.386 42.059 -0.005 0.000 1.203 201 L HN 0.200 nan 8.230 nan 0.000 0.495 202 R N -1.022 119.484 120.500 0.010 0.000 2.145 202 R HA -0.109 4.231 4.340 0.000 0.000 0.029 202 R C 1.046 177.354 176.300 0.014 0.000 0.820 202 R CA 0.603 56.709 56.100 0.011 0.000 3.384 202 R CB -0.800 29.508 30.300 0.013 0.000 0.869 202 R HN 0.734 nan 8.270 nan 0.000 0.563 203 D N 0.722 121.133 120.400 0.018 0.000 2.096 203 D HA -0.124 4.516 4.640 0.000 0.000 0.200 203 D C 0.462 176.775 176.300 0.023 0.000 0.980 203 D CA 2.071 56.083 54.000 0.021 0.000 0.860 203 D CB 0.177 40.993 40.800 0.026 0.000 1.005 203 D HN 0.488 nan 8.370 nan 0.000 0.449 211 S N 4.677 120.366 115.700 -0.018 0.000 2.614 211 S HA 0.900 5.370 4.470 0.000 0.000 0.288 211 S C -1.191 173.394 174.600 -0.026 0.000 1.137 211 S CA -0.423 57.773 58.200 -0.007 0.000 0.992 211 S CB 0.740 63.947 63.200 0.012 0.000 1.026 211 S HN 0.558 nan 8.310 nan 0.000 0.486 212 I N 3.106 123.656 120.570 -0.033 0.000 2.730 212 I HA 0.803 4.973 4.170 0.000 0.000 0.298 212 I C -0.321 175.719 176.117 -0.129 0.000 1.089 212 I CA -0.927 60.329 61.300 -0.074 0.000 1.041 212 I CB 2.258 40.185 38.000 -0.122 0.000 1.235 212 I HN 0.755 nan 8.210 nan 0.000 0.423 213 A N 6.007 128.704 122.820 -0.205 0.000 2.486 213 A HA 0.889 5.209 4.320 0.000 0.000 0.300 213 A C -1.454 175.891 177.584 -0.399 0.000 1.048 213 A CA -0.469 51.301 52.037 -0.444 0.000 0.696 213 A CB 1.945 20.620 19.000 -0.541 0.000 1.278 213 A HN 0.727 nan 8.150 nan 0.000 0.405 214 I N 1.312 121.589 120.570 -0.489 0.000 2.865 214 I HA 0.810 4.980 4.170 0.000 0.000 0.302 214 I C -1.688 174.284 176.117 -0.241 0.000 1.140 214 I CA -0.983 60.175 61.300 -0.236 0.000 1.021 214 I CB 2.169 40.158 38.000 -0.019 0.000 1.233 214 I HN 0.715 nan 8.210 nan 0.000 0.427 215 V N 5.280 125.170 119.914 -0.041 0.000 3.120 215 V HA 1.026 5.146 4.120 0.000 0.000 0.303 215 V C -0.640 175.430 176.094 -0.041 0.000 1.238 215 V CA 0.535 62.850 62.300 0.025 0.000 1.008 215 V CB 1.877 33.816 31.823 0.194 0.000 1.064 215 V HN 1.118 nan 8.190 nan 0.000 0.434 216 G N 3.160 111.821 108.800 -0.231 0.000 2.322 216 G HA2 0.272 4.232 3.960 0.000 0.000 0.295 216 G HA3 0.272 4.232 3.960 0.000 0.000 0.295 216 G C -0.065 174.171 174.900 -1.106 0.000 1.369 216 G CA 0.087 44.720 45.100 -0.780 0.000 0.821 216 G HN 0.998 nan 8.290 nan 0.000 0.536 217 K N -1.070 118.259 120.400 -1.786 0.000 2.113 217 K HA -0.270 4.050 4.320 0.000 0.000 0.224 217 K C 0.470 176.801 176.600 -0.448 0.000 0.975 217 K CA 2.712 58.341 56.287 -1.096 0.000 0.973 217 K CB -0.094 32.072 32.500 -0.557 0.000 0.867 217 K HN 0.363 nan 8.250 nan 0.000 0.470 218 D N -0.617 119.597 120.400 -0.311 0.000 2.891 218 D HA 0.175 4.815 4.640 0.000 0.000 0.312 218 D C -1.260 174.992 176.300 -0.080 0.000 1.354 218 D CA 0.113 54.038 54.000 -0.125 0.000 0.838 218 D CB 1.305 42.071 40.800 -0.056 0.000 1.117 218 D HN 0.064 nan 8.370 nan 0.000 0.473 219 T N 2.163 116.643 114.554 -0.123 0.000 2.985 219 T HA 0.315 4.665 4.350 0.000 0.000 0.315 219 T C -2.732 171.964 174.700 -0.006 0.000 1.001 219 T CA -1.265 60.812 62.100 -0.037 0.000 1.016 219 T CB 2.587 71.451 68.868 -0.005 0.000 0.993 219 T HN -0.077 nan 8.240 nan 0.000 0.454 220 P HA 0.170 nan 4.420 nan 0.000 0.271 220 P C 0.006 177.367 177.300 0.101 0.000 1.216 220 P CA -0.613 62.541 63.100 0.090 0.000 0.771 220 P CB 0.529 32.278 31.700 0.083 0.000 0.864 221 F N 4.186 124.135 119.950 -0.002 0.000 2.473 221 F HA -0.000 4.527 4.527 0.000 0.000 0.405 221 F C 0.235 175.986 175.800 -0.082 0.000 0.988 221 F CA 1.122 59.099 58.000 -0.038 0.000 1.096 221 F CB -0.254 38.723 39.000 -0.039 0.000 0.944 221 F HN 0.312 nan 8.300 nan 0.000 0.530 222 T N 5.905 120.197 114.554 -0.436 0.000 2.900 222 T HA 0.696 5.046 4.350 0.000 0.000 0.295 222 T C -0.536 173.706 174.700 -0.763 0.000 1.044 222 T CA -1.055 60.791 62.100 -0.425 0.000 0.995 222 T CB 1.810 70.463 68.868 -0.359 0.000 1.072 222 T HN 0.429 nan 8.240 nan 0.000 0.473 223 I N 2.235 122.469 120.570 -0.560 0.000 2.404 223 I HA 0.392 4.562 4.170 0.000 0.000 0.293 223 I C -1.180 174.654 176.117 -0.471 0.000 0.992 223 I CA -1.036 59.968 61.300 -0.492 0.000 1.149 223 I CB 1.398 39.303 38.000 -0.158 0.000 1.315 223 I HN 0.653 nan 8.210 nan 0.000 0.446 224 Y N 3.439 123.693 120.300 -0.078 0.000 2.335 224 Y HA 0.502 5.052 4.550 -0.000 0.000 0.338 224 Y C -0.119 175.758 175.900 -0.037 0.000 0.977 224 Y CA -1.005 57.068 58.100 -0.046 0.000 1.114 224 Y CB 1.219 39.649 38.460 -0.050 0.000 1.182 224 Y HN 0.431 nan 8.280 nan 0.000 0.463 225 D N 1.122 121.606 120.400 0.140 0.000 2.732 225 D HA 0.502 5.142 4.640 0.000 0.000 0.229 225 D C 0.492 176.825 176.300 0.056 0.000 1.152 225 D CA 0.378 54.419 54.000 0.068 0.000 0.854 225 D CB 2.585 43.411 40.800 0.043 0.000 1.590 225 D HN 0.728 nan 8.370 nan 0.000 0.468 226 G N 2.491 111.303 108.800 0.019 0.000 2.547 226 G HA2 -0.378 3.582 3.960 0.000 0.000 0.271 226 G HA3 -0.378 3.582 3.960 0.000 0.000 0.271 226 G C 1.037 175.946 174.900 0.016 0.000 1.209 226 G CA 0.996 46.098 45.100 0.003 0.000 0.959 226 G HN 0.522 nan 8.290 nan 0.000 0.563 227 E N 0.017 120.223 120.200 0.010 0.000 2.172 227 E HA -0.153 4.197 4.350 0.000 0.000 0.213 227 E C 2.784 179.390 176.600 0.010 0.000 1.051 227 E CA 3.303 59.706 56.400 0.005 0.000 0.860 227 E CB -1.146 28.557 29.700 0.005 0.000 0.755 227 E HN 1.596 nan 8.360 nan 0.000 0.462 228 A N 0.694 123.531 122.820 0.029 0.000 2.076 228 A HA -0.100 4.220 4.320 0.000 0.000 0.220 228 A C 2.283 179.891 177.584 0.041 0.000 1.160 228 A CA 1.767 53.814 52.037 0.017 0.000 0.653 228 A CB -0.596 18.455 19.000 0.084 0.000 0.801 228 A HN 0.361 nan 8.150 nan 0.000 0.455 229 V N -4.461 115.506 119.914 0.088 0.000 3.621 229 V HA 0.506 4.626 4.120 0.000 0.000 0.285 229 V C 2.017 178.209 176.094 0.163 0.000 1.346 229 V CA 0.651 63.058 62.300 0.178 0.000 1.104 229 V CB -0.712 31.164 31.823 0.089 0.000 0.913 229 V HN 0.407 nan 8.190 nan 0.000 0.432 230 A N 2.609 125.463 122.820 0.057 0.000 1.917 230 A HA -0.215 4.105 4.320 0.000 0.000 0.219 230 A C 2.112 179.682 177.584 -0.025 0.000 1.182 230 A CA 2.250 54.292 52.037 0.009 0.000 0.633 230 A CB -0.550 18.439 19.000 -0.018 0.000 0.819 230 A HN 0.691 nan 8.150 nan 0.000 0.448 231 K N -1.081 119.261 120.400 -0.096 0.000 2.611 231 K HA -0.056 4.264 4.320 0.000 0.000 0.193 231 K C 0.135 176.480 176.600 -0.424 0.000 1.026 231 K CA 0.924 57.051 56.287 -0.266 0.000 1.063 231 K CB -0.493 31.779 32.500 -0.381 0.000 0.839 231 K HN 0.625 nan 8.250 nan 0.000 0.505 232 Y N 0.099 120.365 120.300 -0.058 0.000 2.432 232 Y HA 0.350 4.900 4.550 -0.000 0.000 0.252 232 Y C 1.133 177.007 175.900 -0.043 0.000 1.097 232 Y CA -0.736 57.334 58.100 -0.050 0.000 1.250 232 Y CB 0.627 39.058 38.460 -0.048 0.000 1.245 232 Y HN -0.130 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.618 120.570 0.081 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.321 61.300 0.035 0.000 1.566 233 I CB 0.000 38.008 38.000 0.014 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494