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 1u20_1_B DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVDT RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKCVTHFYIK ELKLEEIERI EAEAVNAKDH GLEVMGLIRV PLYTLRDRVG DATA SEQUENCE GLPAFLCNNF IGNSKSQLLY ALRSLKLLRE DQIQEVLKAS HR 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.294 177.300 -0.010 0.000 1.155 18 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 18 P CB 0.000 31.707 31.700 0.012 0.000 0.726 19 R N 0.935 121.428 120.500 -0.012 0.000 2.575 19 R HA 0.549 4.890 4.340 0.000 0.000 0.293 19 R C -1.235 175.051 176.300 -0.024 0.000 0.983 19 R CA -0.413 55.680 56.100 -0.012 0.000 0.887 19 R CB 1.205 31.505 30.300 -0.000 0.000 1.184 19 R HN 0.284 nan 8.270 nan 0.000 0.445 20 N N 2.790 121.476 118.700 -0.023 0.000 2.416 20 N HA 0.258 4.998 4.740 0.000 0.000 0.246 20 N C -0.564 174.938 175.510 -0.013 0.000 1.260 20 N CA 0.257 53.293 53.050 -0.024 0.000 0.897 20 N CB 0.655 39.132 38.487 -0.018 0.000 1.110 20 N HN 0.598 nan 8.380 nan 0.000 0.439 21 I N -0.802 119.767 120.570 -0.001 0.000 2.828 21 I HA 0.160 4.330 4.170 0.000 0.000 0.295 21 I C -0.555 175.594 176.117 0.053 0.000 1.459 21 I CA -0.563 60.744 61.300 0.010 0.000 1.015 21 I CB 1.475 39.465 38.000 -0.017 0.000 1.345 21 I HN 0.612 nan 8.210 nan 0.000 0.449 22 S N 6.197 121.927 115.700 0.050 0.000 2.585 22 S HA 0.282 4.753 4.470 0.000 0.000 0.273 22 S C 1.148 175.801 174.600 0.088 0.000 1.339 22 S CA -0.100 58.146 58.200 0.076 0.000 1.028 22 S CB 1.590 64.815 63.200 0.041 0.000 0.906 22 S HN 0.901 nan 8.310 nan 0.000 0.528 23 R N 1.232 121.784 120.500 0.086 0.000 2.097 23 R HA -0.208 4.132 4.340 0.000 0.000 0.236 23 R C 2.267 178.528 176.300 -0.065 0.000 1.135 23 R CA 2.151 58.215 56.100 -0.060 0.000 0.934 23 R CB -0.752 29.262 30.300 -0.476 0.000 0.846 23 R HN 0.964 nan 8.270 nan 0.000 0.431 24 E N -0.037 120.119 120.200 -0.073 0.000 2.070 24 E HA -0.292 4.058 4.350 0.000 0.000 0.197 24 E C 1.849 178.434 176.600 -0.025 0.000 1.004 24 E CA 1.948 58.314 56.400 -0.057 0.000 0.805 24 E CB -0.035 29.639 29.700 -0.044 0.000 0.744 24 E HN 0.399 nan 8.360 nan 0.000 0.451 25 E N 0.205 120.400 120.200 -0.008 0.000 2.017 25 E HA -0.201 4.149 4.350 0.000 0.000 0.193 25 E C 2.120 178.715 176.600 -0.008 0.000 0.997 25 E CA 1.995 58.390 56.400 -0.009 0.000 0.804 25 E CB -0.192 29.503 29.700 -0.008 0.000 0.757 25 E HN 0.338 nan 8.360 nan 0.000 0.448 26 S N 0.113 115.827 115.700 0.023 0.000 2.402 26 S HA -0.179 4.291 4.470 0.000 0.000 0.233 26 S C 1.963 176.650 174.600 0.145 0.000 1.030 26 S CA 1.209 59.449 58.200 0.066 0.000 1.003 26 S CB -0.537 62.782 63.200 0.200 0.000 0.813 26 S HN 0.313 nan 8.310 nan 0.000 0.477 27 L N 0.449 121.715 121.223 0.072 0.000 2.478 27 L HA 0.064 4.404 4.340 0.000 0.000 0.223 27 L C 2.690 179.573 176.870 0.021 0.000 1.140 27 L CA 0.754 55.602 54.840 0.013 0.000 0.842 27 L CB -0.408 41.601 42.059 -0.083 0.000 0.953 27 L HN 0.419 nan 8.230 nan 0.000 0.452 28 Q N -0.377 119.434 119.800 0.018 0.000 2.398 28 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 28 Q C 0.598 176.618 176.000 0.034 0.000 0.932 28 Q CA 0.004 55.817 55.803 0.016 0.000 0.916 28 Q CB 0.352 29.091 28.738 0.002 0.000 1.024 28 Q HN 0.437 nan 8.270 nan 0.000 0.504 29 L N 1.412 122.652 121.223 0.029 0.000 2.479 29 L HA 0.010 4.351 4.340 0.000 0.000 0.270 29 L C 0.482 177.439 176.870 0.146 0.000 1.236 29 L CA 0.437 55.294 54.840 0.028 0.000 0.823 29 L CB 0.290 42.224 42.059 -0.209 0.000 1.098 29 L HN 0.091 nan 8.230 nan 0.000 0.500 30 E N 0.255 120.584 120.200 0.215 0.000 2.266 30 E HA 0.328 4.678 4.350 0.000 0.000 0.268 30 E C 0.313 177.059 176.600 0.244 0.000 0.879 30 E CA 0.107 56.625 56.400 0.196 0.000 0.762 30 E CB 1.915 31.683 29.700 0.115 0.000 1.199 30 E HN 0.755 nan 8.360 nan 0.000 0.422 31 G N 1.923 110.809 108.800 0.142 0.000 2.143 31 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 31 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 31 G C -0.494 174.342 174.900 -0.108 0.000 0.991 31 G CA 0.306 45.411 45.100 0.008 0.000 0.689 31 G HN 0.359 nan 8.290 nan 0.000 0.522 32 Y N -0.235 120.049 120.300 -0.027 0.000 2.387 32 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 32 Y C 0.691 176.520 175.900 -0.119 0.000 1.067 32 Y CA -0.866 57.169 58.100 -0.109 0.000 1.114 32 Y CB 1.436 39.779 38.460 -0.194 0.000 1.208 32 Y HN 0.096 nan 8.280 nan 0.000 0.458 33 K N 3.287 123.681 120.400 -0.009 0.000 2.297 33 K HA 0.214 4.534 4.320 0.000 0.000 0.286 33 K C -1.005 175.622 176.600 0.045 0.000 1.053 33 K CA -0.298 56.002 56.287 0.021 0.000 0.940 33 K CB 0.329 32.805 32.500 -0.041 0.000 1.019 33 K HN 0.697 nan 8.250 nan 0.000 0.475 34 H N 1.360 120.589 119.070 0.265 0.000 2.499 34 H HA 0.582 5.138 4.556 0.000 0.000 0.340 34 H C -0.881 174.687 175.328 0.400 0.000 1.148 34 H CA -0.695 55.546 56.048 0.321 0.000 1.215 34 H CB 2.072 32.033 29.762 0.331 0.000 1.529 34 H HN 0.700 nan 8.280 nan 0.000 0.510 35 A N 1.982 125.083 122.820 0.469 0.000 2.455 35 A HA 0.525 4.845 4.320 0.000 0.000 0.300 35 A C -0.978 176.791 177.584 0.309 0.000 1.040 35 A CA -0.493 51.728 52.037 0.307 0.000 0.697 35 A CB 0.936 20.056 19.000 0.200 0.000 1.265 35 A HN 0.704 nan 8.150 nan 0.000 0.407 36 C N 2.640 121.998 119.300 0.097 0.000 2.408 36 C HA 0.833 5.294 4.460 0.000 0.000 0.321 36 C C -0.350 174.525 174.990 -0.191 0.000 1.245 36 C CA -0.486 58.630 59.018 0.163 0.000 1.523 36 C CB 0.416 28.228 27.740 0.120 0.000 2.178 36 C HN 0.872 nan 8.230 nan 0.000 0.488 37 H N 0.703 119.955 119.070 0.303 0.000 2.821 37 H HA 0.767 5.324 4.556 0.001 0.000 0.373 37 H C -0.491 175.013 175.328 0.293 0.000 1.165 37 H CA -0.246 55.976 56.048 0.290 0.000 1.154 37 H CB 2.247 32.220 29.762 0.352 0.000 1.765 37 H HN 0.802 nan 8.280 nan 0.000 0.549 38 A N 2.108 125.110 122.820 0.304 0.000 2.475 38 A HA 0.458 4.778 4.320 0.000 0.000 0.301 38 A C -1.503 176.156 177.584 0.124 0.000 1.059 38 A CA -0.648 51.446 52.037 0.095 0.000 0.710 38 A CB 1.863 20.883 19.000 0.032 0.000 1.288 38 A HN 0.404 nan 8.150 nan 0.000 0.408 39 L N 2.663 123.825 121.223 -0.103 0.000 2.272 39 L HA 0.674 5.015 4.340 0.000 0.000 0.289 39 L C -1.190 175.767 176.870 0.144 0.000 1.032 39 L CA -0.173 54.718 54.840 0.086 0.000 0.810 39 L CB 0.469 42.507 42.059 -0.035 0.000 1.205 39 L HN 0.574 nan 8.230 nan 0.000 0.422 40 L N 6.127 127.475 121.223 0.209 0.000 2.307 40 L HA 0.635 4.976 4.340 0.000 0.000 0.284 40 L C -0.755 176.239 176.870 0.206 0.000 1.023 40 L CA -0.762 54.165 54.840 0.145 0.000 0.810 40 L CB 1.447 43.562 42.059 0.093 0.000 1.231 40 L HN 0.849 nan 8.230 nan 0.000 0.423 41 H N 1.392 120.490 119.070 0.047 0.000 3.008 41 H HA 0.922 5.478 4.556 0.000 0.000 0.354 41 H C -1.485 173.859 175.328 0.026 0.000 1.252 41 H CA -0.940 55.135 56.048 0.045 0.000 1.117 41 H CB 1.954 31.744 29.762 0.047 0.000 1.857 41 H HN 0.705 nan 8.280 nan 0.000 0.547 42 A N 1.533 124.374 122.820 0.036 0.000 2.547 42 A HA 0.559 4.879 4.320 0.000 0.000 0.297 42 A C -3.150 174.471 177.584 0.062 0.000 1.056 42 A CA -1.754 50.272 52.037 -0.017 0.000 0.688 42 A CB 1.363 20.347 19.000 -0.027 0.000 1.282 42 A HN 0.625 nan 8.150 nan 0.000 0.400 43 P HA 0.357 nan 4.420 nan 0.000 0.272 43 P C -0.259 177.060 177.300 0.032 0.000 1.223 43 P CA 0.109 63.239 63.100 0.051 0.000 0.784 43 P CB 1.516 33.238 31.700 0.036 0.000 0.923 44 S N 0.994 116.712 115.700 0.030 0.000 2.540 44 S HA 0.244 4.714 4.470 0.000 0.000 0.275 44 S C 0.291 174.900 174.600 0.014 0.000 1.123 44 S CA -0.562 57.650 58.200 0.020 0.000 0.907 44 S CB 1.160 64.373 63.200 0.021 0.000 1.081 44 S HN 0.216 nan 8.310 nan 0.000 0.476 45 Q N 1.808 121.612 119.800 0.007 0.000 2.319 45 Q HA 0.370 4.710 4.340 0.000 0.000 0.202 45 Q C 0.824 176.821 176.000 -0.005 0.000 0.896 45 Q CA 0.214 56.019 55.803 0.003 0.000 0.942 45 Q CB 0.064 28.803 28.738 0.002 0.000 1.083 45 Q HN 0.740 nan 8.270 nan 0.000 0.510 46 A N 1.532 124.348 122.820 -0.007 0.000 2.425 46 A HA 0.288 4.608 4.320 0.000 0.000 0.242 46 A C -0.036 177.524 177.584 -0.039 0.000 1.077 46 A CA 0.166 52.191 52.037 -0.021 0.000 0.781 46 A CB 0.382 19.369 19.000 -0.022 0.000 1.020 46 A HN 0.081 nan 8.150 nan 0.000 0.494 47 K N 0.942 121.306 120.400 -0.059 0.000 2.507 47 K HA 0.359 4.679 4.320 0.000 0.000 0.252 47 K C -1.310 175.197 176.600 -0.154 0.000 0.943 47 K CA -0.725 55.505 56.287 -0.094 0.000 0.808 47 K CB 1.960 34.427 32.500 -0.056 0.000 1.142 47 K HN 0.568 nan 8.250 nan 0.000 0.426 48 L N 4.430 125.476 121.223 -0.294 0.000 2.513 48 L HA 0.121 4.461 4.340 0.000 0.000 0.272 48 L C -0.034 176.601 176.870 -0.392 0.000 1.187 48 L CA 0.983 55.509 54.840 -0.523 0.000 0.895 48 L CB -0.755 40.788 42.059 -0.859 0.000 1.147 48 L HN 0.812 nan 8.230 nan 0.000 0.483 49 F N 3.170 123.071 119.950 -0.082 0.000 3.034 49 F HA -0.357 4.170 4.527 0.000 0.000 0.286 49 F C 1.066 176.834 175.800 -0.052 0.000 0.804 49 F CA 0.571 58.535 58.000 -0.060 0.000 1.161 49 F CB -1.683 37.277 39.000 -0.067 0.000 1.317 49 F HN 0.772 nan 8.300 nan 0.000 0.453 50 D N -1.445 118.996 120.400 0.069 0.000 3.046 50 D HA -0.242 4.398 4.640 0.000 0.000 0.210 50 D C 1.401 177.715 176.300 0.023 0.000 1.124 50 D CA 1.522 55.542 54.000 0.033 0.000 0.986 50 D CB -0.804 40.021 40.800 0.042 0.000 1.118 50 D HN 0.713 nan 8.370 nan 0.000 0.416 51 R N -0.165 120.351 120.500 0.026 0.000 2.444 51 R HA 0.150 4.490 4.340 0.000 0.000 0.201 51 R C 0.172 176.454 176.300 -0.030 0.000 0.861 51 R CA 0.250 56.358 56.100 0.013 0.000 1.034 51 R CB 1.068 31.396 30.300 0.047 0.000 1.347 51 R HN -0.049 nan 8.270 nan 0.000 0.659 52 V N 5.490 125.347 119.914 -0.096 0.000 2.318 52 V HA 0.309 4.429 4.120 0.000 0.000 0.271 52 V C -2.293 173.685 176.094 -0.194 0.000 1.030 52 V CA -1.924 60.268 62.300 -0.180 0.000 0.844 52 V CB 1.222 32.829 31.823 -0.360 0.000 1.015 52 V HN 0.152 nan 8.190 nan 0.000 0.460 53 P HA 0.116 nan 4.420 nan 0.000 0.264 53 P C 0.879 178.184 177.300 0.008 0.000 1.193 53 P CA -0.015 63.063 63.100 -0.037 0.000 0.763 53 P CB 1.111 32.812 31.700 0.001 0.000 0.810 54 I N 3.016 123.595 120.570 0.015 0.000 2.353 54 I HA -0.165 4.006 4.170 0.000 0.000 0.248 54 I C 2.051 178.221 176.117 0.090 0.000 1.119 54 I CA 1.078 62.433 61.300 0.092 0.000 1.417 54 I CB -1.076 36.949 38.000 0.042 0.000 1.078 54 I HN 0.615 nan 8.210 nan 0.000 0.421 55 R N -0.521 120.010 120.500 0.051 0.000 1.384 55 R HA -0.253 4.087 4.340 0.000 0.000 0.053 55 R C 1.037 177.363 176.300 0.044 0.000 0.951 55 R CA 2.001 58.126 56.100 0.043 0.000 1.970 55 R CB -1.059 29.269 30.300 0.046 0.000 0.294 55 R HN 0.303 nan 8.270 nan 0.000 0.723 56 R N 0.610 121.140 120.500 0.049 0.000 2.604 56 R HA 0.418 4.758 4.340 0.000 0.000 0.270 56 R C -1.536 174.798 176.300 0.056 0.000 1.052 56 R CA -0.474 55.664 56.100 0.063 0.000 0.902 56 R CB 2.354 32.697 30.300 0.073 0.000 1.233 56 R HN -0.014 nan 8.270 nan 0.000 0.455 57 V N 5.448 125.405 119.914 0.072 0.000 2.385 57 V HA 0.343 4.463 4.120 0.000 0.000 0.269 57 V C -0.536 175.621 176.094 0.106 0.000 1.043 57 V CA -0.460 61.877 62.300 0.062 0.000 0.906 57 V CB 1.088 32.941 31.823 0.051 0.000 0.995 57 V HN 0.493 nan 8.190 nan 0.000 0.467 58 L N 6.427 127.698 121.223 0.080 0.000 2.333 58 L HA 0.527 4.867 4.340 0.000 0.000 0.280 58 L C -0.251 176.697 176.870 0.129 0.000 1.004 58 L CA 0.064 54.988 54.840 0.140 0.000 0.820 58 L CB 1.665 43.795 42.059 0.117 0.000 1.247 58 L HN 0.446 nan 8.230 nan 0.000 0.416 59 L N 4.636 125.976 121.223 0.196 0.000 2.275 59 L HA 0.574 4.914 4.340 0.000 0.000 0.288 59 L C -0.028 176.974 176.870 0.221 0.000 1.046 59 L CA -0.026 54.917 54.840 0.171 0.000 0.805 59 L CB 1.175 43.330 42.059 0.159 0.000 1.193 59 L HN 0.644 nan 8.230 nan 0.000 0.426 60 M N 4.141 123.810 119.600 0.116 0.000 2.791 60 M HA 0.645 5.125 4.480 0.000 0.000 0.286 60 M C -0.572 175.760 176.300 0.053 0.000 1.238 60 M CA -0.734 54.588 55.300 0.036 0.000 0.762 60 M CB 2.719 35.270 32.600 -0.082 0.000 1.758 60 M HN 0.567 nan 8.290 nan 0.000 0.447 61 M N 0.412 120.021 119.600 0.016 0.000 2.664 61 M HA 0.682 5.162 4.480 0.000 0.000 0.279 61 M C -1.699 174.582 176.300 -0.031 0.000 1.275 61 M CA -0.959 54.356 55.300 0.025 0.000 0.829 61 M CB 2.429 35.070 32.600 0.068 0.000 1.727 61 M HN 0.634 nan 8.290 nan 0.000 0.459 62 M N 2.299 121.884 119.600 -0.026 0.000 2.157 62 M HA 0.500 4.981 4.480 0.000 0.000 0.354 62 M C -0.980 175.292 176.300 -0.047 0.000 1.170 62 M CA 0.173 55.429 55.300 -0.073 0.000 1.060 62 M CB 0.889 33.452 32.600 -0.061 0.000 1.615 62 M HN 0.739 nan 8.290 nan 0.000 0.460 63 R N 3.447 123.888 120.500 -0.098 0.000 2.543 63 R HA 0.354 4.694 4.340 0.000 0.000 0.268 63 R C 0.824 177.053 176.300 -0.117 0.000 1.067 63 R CA -0.227 55.823 56.100 -0.084 0.000 1.142 63 R CB 0.184 30.351 30.300 -0.222 0.000 1.110 63 R HN 0.822 nan 8.270 nan 0.000 0.549 64 F N 0.352 120.288 119.950 -0.023 0.000 2.236 64 F HA -0.178 4.350 4.527 0.001 0.000 0.302 64 F C 1.106 176.892 175.800 -0.024 0.000 1.073 64 F CA 1.110 59.096 58.000 -0.023 0.000 1.336 64 F CB -0.507 38.488 39.000 -0.009 0.000 1.040 64 F HN 0.505 nan 8.300 nan 0.000 0.507 65 D N -0.775 119.024 120.400 -1.001 0.000 2.325 65 D HA 0.212 4.852 4.640 0.000 0.000 0.225 65 D C 1.798 177.901 176.300 -0.329 0.000 1.096 65 D CA 0.331 53.951 54.000 -0.635 0.000 0.844 65 D CB -0.310 40.019 40.800 -0.784 0.000 0.925 65 D HN 0.531 nan 8.370 nan 0.000 0.513 66 G N 0.246 108.888 108.800 -0.263 0.000 2.143 66 G HA2 -0.307 3.654 3.960 0.000 0.000 0.249 66 G HA3 -0.307 3.654 3.960 0.000 0.000 0.249 66 G C 0.145 174.915 174.900 -0.218 0.000 0.981 66 G CA -0.044 44.944 45.100 -0.188 0.000 0.665 66 G HN 0.499 nan 8.290 nan 0.000 0.528 67 R N -0.801 119.542 120.500 -0.261 0.000 2.832 67 R HA 0.750 5.090 4.340 0.000 0.000 0.271 67 R C 0.351 176.475 176.300 -0.292 0.000 0.996 67 R CA -0.997 54.937 56.100 -0.277 0.000 0.977 67 R CB 1.342 31.497 30.300 -0.243 0.000 1.168 67 R HN 0.152 nan 8.270 nan 0.000 0.482 68 L N 0.669 121.645 121.223 -0.411 0.000 2.395 68 L HA 0.604 4.944 4.340 0.000 0.000 0.269 68 L C 0.707 177.427 176.870 -0.250 0.000 1.133 68 L CA -0.095 54.503 54.840 -0.402 0.000 0.812 68 L CB 1.258 42.858 42.059 -0.765 0.000 1.125 68 L HN 0.854 nan 8.230 nan 0.000 0.452 69 G N 0.993 109.685 108.800 -0.180 0.000 2.550 69 G HA2 0.490 4.450 3.960 0.000 0.000 0.293 69 G HA3 0.490 4.450 3.960 0.000 0.000 0.293 69 G C -1.759 173.053 174.900 -0.148 0.000 1.402 69 G CA -0.649 44.367 45.100 -0.140 0.000 0.784 69 G HN 0.229 nan 8.290 nan 0.000 0.482 70 F N 1.559 121.583 119.950 0.124 0.000 2.379 70 F HA 0.486 5.012 4.527 -0.000 0.000 0.332 70 F C -1.392 174.589 175.800 0.302 0.000 1.096 70 F CA -1.708 56.434 58.000 0.237 0.000 1.105 70 F CB 2.012 41.212 39.000 0.334 0.000 1.189 70 F HN 0.113 nan 8.300 nan 0.000 0.515 71 P HA 0.342 nan 4.420 nan 0.000 0.269 71 P C -0.063 177.409 177.300 0.288 0.000 1.209 71 P CA 0.221 63.506 63.100 0.308 0.000 0.776 71 P CB 1.153 32.981 31.700 0.213 0.000 0.876 72 G N -0.052 108.820 108.800 0.120 0.000 2.320 72 G HA2 0.487 4.447 3.960 0.000 0.000 0.274 72 G HA3 0.487 4.447 3.960 0.000 0.000 0.274 72 G C -0.813 173.897 174.900 -0.315 0.000 1.324 72 G CA 0.146 45.137 45.100 -0.181 0.000 0.957 72 G HN 0.854 nan 8.290 nan 0.000 0.481 73 G N -2.050 106.408 108.800 -0.571 0.000 2.317 73 G HA2 0.564 4.525 3.960 0.000 0.000 0.293 73 G HA3 0.564 4.525 3.960 0.000 0.000 0.293 73 G C -1.127 173.628 174.900 -0.242 0.000 1.287 73 G CA -0.393 44.482 45.100 -0.375 0.000 0.850 73 G HN 1.067 nan 8.290 nan 0.000 0.515 74 F N -0.102 119.886 119.950 0.064 0.000 2.563 74 F HA 0.493 5.019 4.527 -0.000 0.000 0.363 74 F C 0.903 176.749 175.800 0.076 0.000 1.123 74 F CA -0.166 57.892 58.000 0.095 0.000 1.307 74 F CB 1.297 40.355 39.000 0.096 0.000 1.115 74 F HN 0.176 nan 8.300 nan 0.000 0.592 75 V N 2.686 122.798 119.914 0.330 0.000 2.569 75 V HA 0.156 4.276 4.120 0.000 0.000 0.301 75 V C -0.734 175.475 176.094 0.193 0.000 1.044 75 V CA -1.050 61.369 62.300 0.199 0.000 0.874 75 V CB 1.808 33.718 31.823 0.145 0.000 1.002 75 V HN 0.598 nan 8.190 nan 0.000 0.424 76 D N 3.266 123.741 120.400 0.126 0.000 2.402 76 D HA 0.050 4.690 4.640 0.000 0.000 0.235 76 D C 1.398 177.734 176.300 0.060 0.000 1.226 76 D CA 0.423 54.482 54.000 0.099 0.000 0.918 76 D CB 1.643 42.483 40.800 0.066 0.000 1.043 76 D HN 0.691 nan 8.370 nan 0.000 0.506 77 T N 3.220 117.807 114.554 0.055 0.000 2.929 77 T HA -0.141 4.209 4.350 0.000 0.000 0.271 77 T C 1.648 176.342 174.700 -0.011 0.000 1.085 77 T CA 1.204 63.286 62.100 -0.029 0.000 1.125 77 T CB 0.057 68.841 68.868 -0.140 0.000 0.874 77 T HN 0.374 nan 8.240 nan 0.000 0.494 78 R N 0.003 120.515 120.500 0.021 0.000 2.193 78 R HA 0.055 4.396 4.340 0.000 0.000 0.213 78 R C 2.095 178.400 176.300 0.007 0.000 1.055 78 R CA 1.308 57.417 56.100 0.015 0.000 0.995 78 R CB -0.116 30.200 30.300 0.027 0.000 0.893 78 R HN 0.418 nan 8.270 nan 0.000 0.459 79 D N 0.374 120.780 120.400 0.010 0.000 2.290 79 D HA 0.047 4.688 4.640 0.000 0.000 0.224 79 D C 0.611 176.910 176.300 -0.003 0.000 0.967 79 D CA 0.725 54.729 54.000 0.006 0.000 0.893 79 D CB 0.476 41.284 40.800 0.013 0.000 1.037 79 D HN 0.160 nan 8.370 nan 0.000 0.477 80 I N -1.834 118.733 120.570 -0.005 0.000 3.074 80 I HA 0.471 4.642 4.170 0.000 0.000 0.310 80 I C -0.056 176.042 176.117 -0.032 0.000 1.153 80 I CA -1.139 60.151 61.300 -0.016 0.000 0.993 80 I CB 1.979 39.973 38.000 -0.010 0.000 1.237 80 I HN -0.063 nan 8.210 nan 0.000 0.443 81 S N 2.836 118.510 115.700 -0.042 0.000 2.596 81 S HA 0.289 4.760 4.470 0.000 0.000 0.260 81 S C 0.965 175.525 174.600 -0.067 0.000 1.336 81 S CA -0.562 57.600 58.200 -0.064 0.000 0.993 81 S CB 0.919 64.084 63.200 -0.057 0.000 0.923 81 S HN 0.732 nan 8.310 nan 0.000 0.567 82 L N 0.398 121.565 121.223 -0.093 0.000 2.046 82 L HA -0.103 4.237 4.340 0.000 0.000 0.208 82 L C 2.735 179.564 176.870 -0.068 0.000 1.077 82 L CA 1.601 56.398 54.840 -0.072 0.000 0.747 82 L CB -0.724 41.264 42.059 -0.118 0.000 0.896 82 L HN 0.674 nan 8.230 nan 0.000 0.432 83 E N -0.215 119.947 120.200 -0.062 0.000 2.106 83 E HA -0.224 4.126 4.350 0.000 0.000 0.192 83 E C 1.981 178.520 176.600 -0.101 0.000 0.984 83 E CA 0.848 57.185 56.400 -0.105 0.000 0.806 83 E CB -0.052 29.625 29.700 -0.038 0.000 0.750 83 E HN 0.297 nan 8.360 nan 0.000 0.458 84 E N 0.086 120.247 120.200 -0.065 0.000 2.047 84 E HA -0.086 4.264 4.350 0.000 0.000 0.191 84 E C 2.074 178.645 176.600 -0.049 0.000 0.987 84 E CA 1.581 57.951 56.400 -0.050 0.000 0.799 84 E CB -0.754 28.925 29.700 -0.034 0.000 0.752 84 E HN 0.228 nan 8.360 nan 0.000 0.449 85 G N 0.819 109.593 108.800 -0.044 0.000 2.418 85 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 85 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 85 G C 1.531 176.398 174.900 -0.055 0.000 1.158 85 G CA 0.976 46.061 45.100 -0.026 0.000 0.771 85 G HN 0.357 nan 8.290 nan 0.000 0.545 86 L N 0.906 122.063 121.223 -0.110 0.000 2.017 86 L HA 0.031 4.371 4.340 0.000 0.000 0.208 86 L C 2.667 179.462 176.870 -0.125 0.000 1.073 86 L CA 2.680 57.420 54.840 -0.167 0.000 0.745 86 L CB -0.655 41.196 42.059 -0.347 0.000 0.894 86 L HN 0.275 nan 8.230 nan 0.000 0.432 87 K N -0.644 119.687 120.400 -0.115 0.000 2.044 87 K HA -0.235 4.085 4.320 0.000 0.000 0.210 87 K C 2.272 178.845 176.600 -0.046 0.000 1.049 87 K CA 1.899 58.140 56.287 -0.076 0.000 0.927 87 K CB -0.152 32.309 32.500 -0.065 0.000 0.713 87 K HN 0.340 nan 8.250 nan 0.000 0.443 88 R N 0.100 120.578 120.500 -0.037 0.000 2.081 88 R HA -0.145 4.195 4.340 0.000 0.000 0.235 88 R C 2.341 178.633 176.300 -0.012 0.000 1.131 88 R CA 1.562 57.651 56.100 -0.018 0.000 0.960 88 R CB -0.208 30.085 30.300 -0.010 0.000 0.856 88 R HN 0.248 nan 8.270 nan 0.000 0.436 89 E N 1.190 121.377 120.200 -0.021 0.000 2.106 89 E HA -0.099 4.252 4.350 0.000 0.000 0.192 89 E C 1.856 178.454 176.600 -0.003 0.000 0.984 89 E CA 1.048 57.441 56.400 -0.013 0.000 0.806 89 E CB -0.146 29.533 29.700 -0.036 0.000 0.750 89 E HN 0.234 nan 8.360 nan 0.000 0.458 90 L N 0.369 121.582 121.223 -0.016 0.000 2.083 90 L HA -0.143 4.197 4.340 0.000 0.000 0.209 90 L C 2.644 179.522 176.870 0.013 0.000 1.083 90 L CA 1.738 56.580 54.840 0.003 0.000 0.752 90 L CB -0.484 41.567 42.059 -0.013 0.000 0.899 90 L HN 0.278 nan 8.230 nan 0.000 0.433 91 E N 0.579 120.781 120.200 0.003 0.000 2.047 91 E HA -0.237 4.113 4.350 0.000 0.000 0.191 91 E C 2.005 178.616 176.600 0.018 0.000 0.987 91 E CA 1.233 57.637 56.400 0.008 0.000 0.799 91 E CB 0.073 29.773 29.700 0.000 0.000 0.752 91 E HN 0.461 nan 8.360 nan 0.000 0.449 92 E N 0.157 120.368 120.200 0.018 0.000 2.085 92 E HA -0.209 4.141 4.350 0.000 0.000 0.194 92 E C 2.069 178.694 176.600 0.042 0.000 0.994 92 E CA 1.338 57.754 56.400 0.026 0.000 0.801 92 E CB 0.018 29.731 29.700 0.021 0.000 0.743 92 E HN 0.391 nan 8.360 nan 0.000 0.453 93 E N -0.056 120.173 120.200 0.048 0.000 2.122 93 E HA -0.033 4.317 4.350 0.000 0.000 0.190 93 E C 1.916 178.562 176.600 0.076 0.000 0.977 93 E CA 0.597 57.039 56.400 0.070 0.000 0.820 93 E CB 0.270 30.019 29.700 0.080 0.000 0.770 93 E HN 0.218 nan 8.360 nan 0.000 0.462 94 L N -0.820 120.438 121.223 0.059 0.000 2.609 94 L HA 0.312 4.652 4.340 0.000 0.000 0.230 94 L C 0.908 177.799 176.870 0.035 0.000 1.087 94 L CA 0.104 54.976 54.840 0.054 0.000 0.874 94 L CB 0.607 42.697 42.059 0.052 0.000 1.114 94 L HN 0.131 nan 8.230 nan 0.000 0.488 95 G N 0.670 109.487 108.800 0.029 0.000 2.592 95 G HA2 -0.147 3.813 3.960 0.000 0.000 0.684 95 G HA3 -0.147 3.813 3.960 0.000 0.000 0.684 95 G C -2.411 172.495 174.900 0.010 0.000 1.291 95 G CA -0.336 44.774 45.100 0.017 0.000 0.891 95 G HN -0.105 nan 8.290 nan 0.000 0.544 96 P HA -0.025 nan 4.420 nan 0.000 0.222 96 P C 1.963 179.262 177.300 -0.000 0.000 1.147 96 P CA 2.136 65.237 63.100 0.002 0.000 0.790 96 P CB -0.190 31.510 31.700 0.000 0.000 0.780 97 A N 0.498 123.319 122.820 0.000 0.000 2.042 97 A HA -0.169 4.151 4.320 0.000 0.000 0.222 97 A C 2.189 179.773 177.584 -0.001 0.000 1.167 97 A CA 1.289 53.325 52.037 -0.001 0.000 0.649 97 A CB -1.411 17.589 19.000 0.001 0.000 0.809 97 A HN 0.121 nan 8.150 nan 0.000 0.457 98 L N -1.176 120.047 121.223 0.001 0.000 2.395 98 L HA -0.037 4.303 4.340 0.000 0.000 0.218 98 L C 2.833 179.698 176.870 -0.008 0.000 1.130 98 L CA 1.458 56.297 54.840 -0.002 0.000 0.826 98 L CB -1.462 40.598 42.059 0.001 0.000 0.941 98 L HN 0.479 nan 8.230 nan 0.000 0.451 99 A N -0.037 122.780 122.820 -0.006 0.000 1.978 99 A HA -0.198 4.122 4.320 0.000 0.000 0.220 99 A C 2.159 179.737 177.584 -0.009 0.000 1.170 99 A CA 2.081 54.113 52.037 -0.008 0.000 0.636 99 A CB -0.646 18.350 19.000 -0.006 0.000 0.810 99 A HN 0.519 nan 8.150 nan 0.000 0.448 100 T N -4.132 110.417 114.554 -0.009 0.000 3.129 100 T HA 0.486 4.836 4.350 0.000 0.000 0.251 100 T C 0.355 175.048 174.700 -0.012 0.000 1.117 100 T CA 0.568 62.662 62.100 -0.009 0.000 1.034 100 T CB -0.634 68.229 68.868 -0.008 0.000 0.968 100 T HN 0.806 nan 8.240 nan 0.000 0.526 101 V N 2.008 121.915 119.914 -0.013 0.000 2.417 101 V HA 0.731 4.851 4.120 0.000 0.000 0.291 101 V C -0.180 175.902 176.094 -0.019 0.000 1.024 101 V CA -1.403 60.887 62.300 -0.016 0.000 0.861 101 V CB 1.450 33.265 31.823 -0.014 0.000 0.985 101 V HN 0.418 nan 8.190 nan 0.000 0.436 102 E N 6.045 126.234 120.200 -0.019 0.000 2.063 102 E HA 0.450 4.801 4.350 0.000 0.000 0.265 102 E C -1.171 175.418 176.600 -0.018 0.000 0.919 102 E CA -0.792 55.597 56.400 -0.020 0.000 0.756 102 E CB 1.344 31.036 29.700 -0.013 0.000 1.120 102 E HN 0.328 nan 8.360 nan 0.000 0.414 103 V N 4.258 124.151 119.914 -0.036 0.000 2.389 103 V HA 0.221 4.341 4.120 0.000 0.000 0.264 103 V C 0.853 176.940 176.094 -0.013 0.000 1.049 103 V CA -0.029 62.252 62.300 -0.032 0.000 0.932 103 V CB 0.340 32.101 31.823 -0.103 0.000 1.011 103 V HN 0.840 nan 8.190 nan 0.000 0.475 104 T N 0.711 115.301 114.554 0.060 0.000 2.889 104 T HA 0.394 4.744 4.350 0.000 0.000 0.278 104 T C 0.954 175.772 174.700 0.195 0.000 0.995 104 T CA -0.613 61.538 62.100 0.084 0.000 0.966 104 T CB 1.397 70.295 68.868 0.050 0.000 1.237 104 T HN 0.519 nan 8.240 nan 0.000 0.591 105 E N 0.303 120.589 120.200 0.143 0.000 2.160 105 E HA -0.168 4.183 4.350 0.000 0.000 0.195 105 E C 1.398 178.078 176.600 0.134 0.000 0.991 105 E CA 1.407 57.890 56.400 0.139 0.000 0.810 105 E CB -0.125 29.597 29.700 0.037 0.000 0.742 105 E HN 0.579 nan 8.360 nan 0.000 0.466 106 D N 0.825 121.284 120.400 0.098 0.000 2.310 106 D HA -0.107 4.533 4.640 0.000 0.000 0.212 106 D C 1.009 177.357 176.300 0.081 0.000 0.965 106 D CA 0.771 54.816 54.000 0.076 0.000 0.879 106 D CB -0.108 40.720 40.800 0.048 0.000 0.921 106 D HN 0.171 nan 8.370 nan 0.000 0.510 107 D N -0.440 120.038 120.400 0.130 0.000 2.348 107 D HA -0.074 4.566 4.640 0.000 0.000 0.211 107 D C 0.686 177.020 176.300 0.056 0.000 0.998 107 D CA -0.093 53.983 54.000 0.126 0.000 0.873 107 D CB -0.100 40.813 40.800 0.188 0.000 0.925 107 D HN 0.310 nan 8.370 nan 0.000 0.524 108 Y N 1.391 121.588 120.300 -0.171 0.000 2.497 108 Y HA 0.077 4.627 4.550 0.000 0.000 0.334 108 Y C 1.223 176.906 175.900 -0.362 0.000 1.199 108 Y CA 0.227 57.917 58.100 -0.683 0.000 1.425 108 Y CB 0.775 38.859 38.460 -0.627 0.000 1.291 108 Y HN -0.378 nan 8.280 nan 0.000 0.562 109 R N 1.896 121.607 120.500 -1.316 0.000 2.306 109 R HA 0.292 4.632 4.340 0.000 0.000 0.183 109 R C -0.744 174.976 176.300 -0.966 0.000 0.937 109 R CA 0.937 56.554 56.100 -0.805 0.000 1.118 109 R CB -0.020 30.067 30.300 -0.356 0.000 1.224 109 R HN 0.778 nan 8.270 nan 0.000 0.597 110 S N -1.771 113.314 115.700 -1.024 0.000 2.588 110 S HA 0.746 5.217 4.470 0.000 0.000 0.269 110 S C -1.170 173.334 174.600 -0.160 0.000 1.157 110 S CA -0.790 57.102 58.200 -0.514 0.000 0.824 110 S CB 2.031 64.961 63.200 -0.450 0.000 1.126 110 S HN -0.050 nan 8.310 nan 0.000 0.464 111 S N 0.524 116.252 115.700 0.047 0.000 2.536 111 S HA 0.900 5.370 4.470 0.000 0.000 0.287 111 S C -0.521 174.066 174.600 -0.021 0.000 1.101 111 S CA -0.496 57.764 58.200 0.100 0.000 0.950 111 S CB 1.522 64.897 63.200 0.293 0.000 1.056 111 S HN 1.267 nan 8.310 nan 0.000 0.481 112 Q N 0.326 120.084 119.800 -0.070 0.000 2.413 112 Q HA 0.874 5.215 4.340 0.000 0.000 0.276 112 Q C -1.291 174.668 176.000 -0.069 0.000 1.099 112 Q CA -1.030 54.734 55.803 -0.066 0.000 0.814 112 Q CB 1.811 30.507 28.738 -0.071 0.000 1.379 112 Q HN 0.788 nan 8.270 nan 0.000 0.436 113 V N 1.365 121.251 119.914 -0.047 0.000 2.823 113 V HA 0.915 5.035 4.120 0.000 0.000 0.312 113 V C -1.056 175.050 176.094 0.019 0.000 1.072 113 V CA -0.604 61.677 62.300 -0.032 0.000 0.937 113 V CB 2.103 33.872 31.823 -0.089 0.000 1.013 113 V HN 0.986 nan 8.190 nan 0.000 0.430 114 R N 3.038 123.579 120.500 0.069 0.000 2.725 114 R HA 0.529 4.870 4.340 0.000 0.000 0.277 114 R C -0.625 175.711 176.300 0.059 0.000 0.987 114 R CA -0.567 55.567 56.100 0.057 0.000 0.901 114 R CB 2.416 32.743 30.300 0.044 0.000 1.207 114 R HN 0.814 nan 8.270 nan 0.000 0.463 115 E N -0.013 120.141 120.200 -0.076 0.000 2.364 115 E HA 0.137 4.488 4.350 0.000 0.000 0.203 115 E C -0.525 175.774 176.600 -0.502 0.000 0.888 115 E CA 0.537 56.746 56.400 -0.317 0.000 0.989 115 E CB 0.556 29.985 29.700 -0.453 0.000 0.985 115 E HN 0.384 nan 8.360 nan 0.000 0.499 116 H N -0.090 118.983 119.070 0.005 0.000 2.538 116 H HA 0.207 4.764 4.556 0.000 0.000 0.353 116 H C -1.741 173.591 175.328 0.006 0.000 1.109 116 H CA -1.818 54.228 56.048 -0.003 0.000 1.192 116 H CB 1.578 31.339 29.762 -0.001 0.000 1.555 116 H HN -0.028 nan 8.280 nan 0.000 0.518 117 P HA -0.034 nan 4.420 nan 0.000 0.220 117 P C 0.462 177.782 177.300 0.033 0.000 1.152 117 P CA 0.901 64.057 63.100 0.093 0.000 0.812 117 P CB 0.770 32.505 31.700 0.059 0.000 0.792 118 Q N 0.218 120.011 119.800 -0.011 0.000 2.423 118 Q HA 0.439 4.779 4.340 0.000 0.000 0.278 118 Q C -0.504 175.419 176.000 -0.128 0.000 1.097 118 Q CA -0.907 54.851 55.803 -0.076 0.000 0.809 118 Q CB 0.905 29.610 28.738 -0.055 0.000 1.391 118 Q HN 0.063 nan 8.270 nan 0.000 0.428 119 K N 0.632 120.876 120.400 -0.259 0.000 2.315 119 K HA 0.363 4.684 4.320 0.000 0.000 0.281 119 K C -0.668 175.846 176.600 -0.143 0.000 1.086 119 K CA -0.012 56.016 56.287 -0.432 0.000 1.042 119 K CB -0.187 31.674 32.500 -1.065 0.000 0.949 119 K HN 0.576 nan 8.250 nan 0.000 0.450 120 C N 3.631 122.980 119.300 0.081 0.000 2.535 120 C HA 0.457 4.918 4.460 0.000 0.000 0.319 120 C C -0.700 174.349 174.990 0.099 0.000 1.171 120 C CA -0.612 58.473 59.018 0.112 0.000 1.394 120 C CB 0.985 28.793 27.740 0.114 0.000 1.990 120 C HN 0.560 nan 8.230 nan 0.000 0.466 121 V N 5.395 125.295 119.914 -0.023 0.000 2.417 121 V HA 0.562 4.682 4.120 0.000 0.000 0.291 121 V C 0.197 176.206 176.094 -0.142 0.000 1.024 121 V CA -0.145 62.058 62.300 -0.161 0.000 0.861 121 V CB 1.962 33.590 31.823 -0.325 0.000 0.985 121 V HN 0.939 nan 8.190 nan 0.000 0.436 122 T N 4.528 118.987 114.554 -0.160 0.000 2.786 122 T HA 0.497 4.847 4.350 0.000 0.000 0.283 122 T C -0.600 174.035 174.700 -0.108 0.000 0.992 122 T CA -0.417 61.659 62.100 -0.040 0.000 0.954 122 T CB 0.351 69.254 68.868 0.059 0.000 0.934 122 T HN 0.637 nan 8.240 nan 0.000 0.440 123 H N 2.347 121.617 119.070 0.334 0.000 2.459 123 H HA 0.387 4.943 4.556 0.000 0.000 0.332 123 H C -1.024 174.553 175.328 0.415 0.000 1.094 123 H CA -0.630 55.634 56.048 0.360 0.000 1.224 123 H CB 1.523 31.569 29.762 0.473 0.000 1.449 123 H HN 0.571 nan 8.280 nan 0.000 0.484 124 F N 3.391 123.395 119.950 0.089 0.000 2.444 124 F HA 0.332 4.859 4.527 0.000 0.000 0.342 124 F C -1.310 174.411 175.800 -0.133 0.000 1.121 124 F CA -0.791 57.214 58.000 0.008 0.000 0.997 124 F CB 0.924 39.817 39.000 -0.179 0.000 1.130 124 F HN 0.376 nan 8.300 nan 0.000 0.454 125 Y N 5.861 125.848 120.300 -0.522 0.000 2.446 125 Y HA 0.646 5.197 4.550 0.001 0.000 0.338 125 Y C -0.371 175.077 175.900 -0.754 0.000 1.055 125 Y CA -1.153 56.662 58.100 -0.475 0.000 1.101 125 Y CB 1.833 40.194 38.460 -0.166 0.000 1.221 125 Y HN 0.330 nan 8.280 nan 0.000 0.460 126 I N 2.859 123.233 120.570 -0.327 0.000 2.478 126 I HA 0.387 4.557 4.170 0.000 0.000 0.287 126 I C -0.875 175.237 176.117 -0.009 0.000 1.042 126 I CA -0.840 60.327 61.300 -0.223 0.000 1.067 126 I CB 1.983 39.855 38.000 -0.213 0.000 1.233 126 I HN 0.426 nan 8.210 nan 0.000 0.431 127 K N 6.155 126.586 120.400 0.052 0.000 2.507 127 K HA 0.339 4.659 4.320 0.000 0.000 0.252 127 K C -0.834 175.687 176.600 -0.131 0.000 0.943 127 K CA -0.556 55.738 56.287 0.012 0.000 0.808 127 K CB 2.081 34.581 32.500 -0.001 0.000 1.142 127 K HN 0.618 nan 8.250 nan 0.000 0.426 128 E N 5.125 125.169 120.200 -0.260 0.000 2.313 128 E HA 0.259 4.609 4.350 0.000 0.000 0.276 128 E C -0.916 175.508 176.600 -0.293 0.000 1.031 128 E CA -0.343 55.690 56.400 -0.612 0.000 0.857 128 E CB 0.693 30.157 29.700 -0.393 0.000 1.040 128 E HN 0.462 nan 8.360 nan 0.000 0.408 129 L N 2.659 123.716 121.223 -0.276 0.000 2.230 129 L HA 0.493 4.833 4.340 0.000 0.000 0.255 129 L C -0.162 176.646 176.870 -0.104 0.000 1.039 129 L CA -1.392 53.367 54.840 -0.135 0.000 0.846 129 L CB 1.506 43.511 42.059 -0.091 0.000 1.419 129 L HN 0.394 nan 8.230 nan 0.000 0.435 130 K N 0.792 121.156 120.400 -0.060 0.000 2.237 130 K HA 0.144 4.464 4.320 0.000 0.000 0.270 130 K C 0.701 177.284 176.600 -0.029 0.000 1.015 130 K CA -0.453 55.810 56.287 -0.039 0.000 0.949 130 K CB 1.366 33.850 32.500 -0.026 0.000 0.976 130 K HN 0.374 nan 8.250 nan 0.000 0.472 131 L N 3.029 124.242 121.223 -0.018 0.000 2.043 131 L HA -0.280 4.060 4.340 0.000 0.000 0.212 131 L C 2.219 179.086 176.870 -0.005 0.000 1.075 131 L CA 2.226 57.062 54.840 -0.007 0.000 0.752 131 L CB -0.676 41.383 42.059 -0.001 0.000 0.891 131 L HN 0.819 nan 8.230 nan 0.000 0.432 132 E N -0.562 119.634 120.200 -0.007 0.000 2.160 132 E HA -0.246 4.104 4.350 0.000 0.000 0.195 132 E C 1.789 178.385 176.600 -0.007 0.000 0.991 132 E CA 1.900 58.296 56.400 -0.006 0.000 0.810 132 E CB -0.611 29.085 29.700 -0.006 0.000 0.742 132 E HN 0.671 nan 8.360 nan 0.000 0.466 133 E N 0.290 120.484 120.200 -0.011 0.000 2.072 133 E HA -0.106 4.244 4.350 0.000 0.000 0.191 133 E C 2.072 178.669 176.600 -0.005 0.000 0.985 133 E CA 1.021 57.415 56.400 -0.011 0.000 0.801 133 E CB -0.120 29.569 29.700 -0.019 0.000 0.750 133 E HN 0.287 nan 8.360 nan 0.000 0.452 134 I N 1.742 122.310 120.570 -0.004 0.000 2.163 134 I HA -0.255 3.915 4.170 0.000 0.000 0.243 134 I C 2.124 178.248 176.117 0.011 0.000 1.085 134 I CA 1.594 62.899 61.300 0.009 0.000 1.347 134 I CB -0.924 37.085 38.000 0.015 0.000 1.044 134 I HN 0.171 nan 8.210 nan 0.000 0.408 135 E N 0.123 120.327 120.200 0.006 0.000 2.110 135 E HA -0.247 4.103 4.350 0.000 0.000 0.193 135 E C 2.301 178.902 176.600 0.002 0.000 0.988 135 E CA 0.998 57.401 56.400 0.005 0.000 0.804 135 E CB -0.165 29.537 29.700 0.002 0.000 0.745 135 E HN 0.353 nan 8.360 nan 0.000 0.458 136 R N 0.890 121.390 120.500 0.000 0.000 2.092 136 R HA -0.077 4.263 4.340 0.000 0.000 0.231 136 R C 2.172 178.472 176.300 -0.000 0.000 1.119 136 R CA 0.873 56.972 56.100 -0.002 0.000 0.970 136 R CB -0.080 30.218 30.300 -0.004 0.000 0.864 136 R HN 0.136 nan 8.270 nan 0.000 0.440 137 I N 0.751 121.324 120.570 0.005 0.000 2.179 137 I HA -0.258 3.912 4.170 0.000 0.000 0.242 137 I C 1.950 178.074 176.117 0.012 0.000 1.088 137 I CA 1.582 62.889 61.300 0.012 0.000 1.357 137 I CB -0.319 37.693 38.000 0.021 0.000 1.051 137 I HN 0.323 nan 8.210 nan 0.000 0.409 138 E N 0.939 121.147 120.200 0.013 0.000 2.110 138 E HA -0.217 4.134 4.350 0.000 0.000 0.193 138 E C 2.313 178.908 176.600 -0.009 0.000 0.988 138 E CA 1.310 57.716 56.400 0.010 0.000 0.804 138 E CB -0.181 29.527 29.700 0.014 0.000 0.745 138 E HN 0.517 nan 8.360 nan 0.000 0.458 139 A N 1.243 124.056 122.820 -0.011 0.000 1.930 139 A HA -0.190 4.130 4.320 0.000 0.000 0.217 139 A C 1.803 179.366 177.584 -0.035 0.000 1.175 139 A CA 1.261 53.285 52.037 -0.022 0.000 0.627 139 A CB -0.155 18.836 19.000 -0.015 0.000 0.815 139 A HN 0.136 nan 8.150 nan 0.000 0.443 140 E N -0.775 119.409 120.200 -0.027 0.000 2.452 140 E HA 0.213 4.563 4.350 0.000 0.000 0.197 140 E C 1.981 178.560 176.600 -0.035 0.000 1.022 140 E CA 0.401 56.783 56.400 -0.029 0.000 0.890 140 E CB 0.028 29.719 29.700 -0.014 0.000 0.918 140 E HN 0.579 nan 8.360 nan 0.000 0.496 141 A N 1.550 124.352 122.820 -0.030 0.000 2.019 141 A HA -0.142 4.178 4.320 0.000 0.000 0.219 141 A C 2.457 179.981 177.584 -0.100 0.000 1.164 141 A CA 1.374 53.401 52.037 -0.017 0.000 0.644 141 A CB -0.724 18.289 19.000 0.022 0.000 0.805 141 A HN 0.231 nan 8.150 nan 0.000 0.449 142 V N -0.665 119.109 119.914 -0.233 0.000 2.913 142 V HA -0.152 3.969 4.120 0.000 0.000 0.260 142 V C 1.233 177.122 176.094 -0.341 0.000 1.098 142 V CA 2.068 64.024 62.300 -0.574 0.000 1.121 142 V CB -1.292 30.276 31.823 -0.425 0.000 0.714 142 V HN 0.761 nan 8.190 nan 0.000 0.487 143 N N 0.923 119.543 118.700 -0.134 0.000 2.203 143 N HA 0.402 5.143 4.740 0.000 0.000 0.207 143 N C 0.478 175.989 175.510 0.003 0.000 1.130 143 N CA 0.370 53.392 53.050 -0.047 0.000 0.861 143 N CB 0.109 38.575 38.487 -0.034 0.000 1.005 143 N HN 0.662 nan 8.380 nan 0.000 0.507 144 A N 0.980 123.813 122.820 0.022 0.000 2.425 144 A HA 0.117 4.437 4.320 0.000 0.000 0.242 144 A C 1.390 179.021 177.584 0.077 0.000 1.077 144 A CA -0.355 51.714 52.037 0.054 0.000 0.781 144 A CB 0.314 19.358 19.000 0.072 0.000 1.020 144 A HN 0.391 nan 8.150 nan 0.000 0.494 145 K N 0.041 120.474 120.400 0.055 0.000 2.113 145 K HA -0.207 4.113 4.320 0.000 0.000 0.208 145 K C 0.242 176.876 176.600 0.058 0.000 1.047 145 K CA 2.227 58.543 56.287 0.048 0.000 0.928 145 K CB -0.099 32.419 32.500 0.030 0.000 0.716 145 K HN 0.747 nan 8.250 nan 0.000 0.446 146 D N -0.518 119.923 120.400 0.068 0.000 2.349 146 D HA -0.033 4.607 4.640 0.000 0.000 0.215 146 D C -0.075 176.270 176.300 0.075 0.000 1.016 146 D CA 0.301 54.336 54.000 0.058 0.000 0.870 146 D CB -0.240 40.595 40.800 0.058 0.000 0.917 146 D HN 0.311 nan 8.370 nan 0.000 0.524 147 H N -0.031 119.057 119.070 0.030 0.000 3.004 147 H HA 0.316 4.872 4.556 -0.000 0.000 0.316 147 H C 1.538 176.884 175.328 0.030 0.000 1.014 147 H CA 1.192 57.259 56.048 0.032 0.000 1.454 147 H CB 0.247 30.025 29.762 0.026 0.000 1.472 147 H HN 0.177 nan 8.280 nan 0.000 0.571 148 G N 3.150 111.582 108.800 -0.615 0.000 2.159 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 148 G C 0.151 174.972 174.900 -0.131 0.000 0.977 148 G CA 0.650 45.528 45.100 -0.370 0.000 0.652 148 G HN 0.587 nan 8.290 nan 0.000 0.531 149 L N -2.191 118.987 121.223 -0.075 0.000 3.785 149 L HA 0.433 4.773 4.340 0.000 0.000 0.203 149 L C 2.162 179.051 176.870 0.032 0.000 1.234 149 L CA 0.206 55.035 54.840 -0.019 0.000 1.539 149 L CB -0.580 41.463 42.059 -0.026 0.000 1.841 149 L HN -0.034 nan 8.230 nan 0.000 0.835 150 E N 0.260 120.467 120.200 0.011 0.000 2.204 150 E HA -0.051 4.300 4.350 0.000 0.000 0.195 150 E C -0.172 176.561 176.600 0.220 0.000 0.990 150 E CA 0.660 57.102 56.400 0.070 0.000 0.821 150 E CB 0.093 29.787 29.700 -0.010 0.000 0.750 150 E HN 0.038 nan 8.360 nan 0.000 0.477 151 V N 1.532 121.513 119.914 0.112 0.000 2.378 151 V HA 0.128 4.248 4.120 0.000 0.000 0.288 151 V C 0.304 176.405 176.094 0.012 0.000 1.016 151 V CA -0.349 62.007 62.300 0.094 0.000 0.840 151 V CB 1.651 33.539 31.823 0.108 0.000 0.994 151 V HN 0.171 nan 8.190 nan 0.000 0.431 152 M N 2.952 122.557 119.600 0.008 0.000 2.428 152 M HA 0.394 4.874 4.480 0.000 0.000 0.239 152 M C 0.791 177.078 176.300 -0.020 0.000 1.121 152 M CA 0.376 55.645 55.300 -0.052 0.000 1.019 152 M CB 0.225 32.805 32.600 -0.033 0.000 1.485 152 M HN 0.868 nan 8.290 nan 0.000 0.484 153 G N 0.486 109.315 108.800 0.048 0.000 2.352 153 G HA2 0.241 4.202 3.960 0.000 0.000 0.303 153 G HA3 0.241 4.202 3.960 0.000 0.000 0.303 153 G C -1.601 173.352 174.900 0.089 0.000 1.593 153 G CA -1.041 44.124 45.100 0.108 0.000 0.963 153 G HN 0.095 nan 8.290 nan 0.000 0.685 154 L N 0.774 122.055 121.223 0.097 0.000 2.325 154 L HA 0.792 5.132 4.340 0.000 0.000 0.279 154 L C 0.361 177.268 176.870 0.061 0.000 1.054 154 L CA -0.928 53.959 54.840 0.078 0.000 0.804 154 L CB 1.415 43.520 42.059 0.077 0.000 1.200 154 L HN 0.730 nan 8.230 nan 0.000 0.436 155 I N -0.545 120.059 120.570 0.057 0.000 2.934 155 I HA 0.587 4.758 4.170 0.000 0.000 0.306 155 I C -0.698 175.435 176.117 0.027 0.000 1.110 155 I CA -0.845 60.484 61.300 0.048 0.000 1.019 155 I CB 1.988 40.031 38.000 0.072 0.000 1.227 155 I HN 0.431 nan 8.210 nan 0.000 0.434 156 R N 2.617 123.110 120.500 -0.012 0.000 2.474 156 R HA 0.719 5.059 4.340 0.000 0.000 0.295 156 R C -1.183 174.993 176.300 -0.208 0.000 0.980 156 R CA -1.123 54.943 56.100 -0.057 0.000 0.934 156 R CB 2.073 32.352 30.300 -0.034 0.000 1.101 156 R HN 0.532 nan 8.270 nan 0.000 0.469 157 V N 5.165 124.900 119.914 -0.298 0.000 2.408 157 V HA 0.162 4.283 4.120 0.000 0.000 0.267 157 V C -1.778 173.994 176.094 -0.537 0.000 1.047 157 V CA -1.649 60.245 62.300 -0.676 0.000 0.937 157 V CB 0.811 32.344 31.823 -0.484 0.000 0.999 157 V HN 0.669 nan 8.190 nan 0.000 0.472 158 P HA 0.194 nan 4.420 nan 0.000 0.271 158 P C 0.414 177.309 177.300 -0.675 0.000 1.226 158 P CA -0.001 62.685 63.100 -0.690 0.000 0.765 158 P CB 1.147 32.389 31.700 -0.763 0.000 0.835 159 L N 2.299 123.185 121.223 -0.562 0.000 2.513 159 L HA 0.073 4.413 4.340 0.000 0.000 0.222 159 L C 0.921 177.657 176.870 -0.223 0.000 1.096 159 L CA 0.033 54.703 54.840 -0.284 0.000 0.857 159 L CB -0.464 41.534 42.059 -0.101 0.000 1.026 159 L HN 0.390 nan 8.230 nan 0.000 0.469 160 Y N -1.507 118.775 120.300 -0.029 0.000 2.374 160 Y HA 0.552 5.102 4.550 0.000 0.000 0.322 160 Y C 0.103 176.009 175.900 0.009 0.000 1.275 160 Y CA -1.250 56.844 58.100 -0.010 0.000 1.307 160 Y CB 0.036 38.485 38.460 -0.018 0.000 1.282 160 Y HN -0.303 nan 8.280 nan 0.000 0.509 161 T N 3.314 117.996 114.554 0.214 0.000 2.807 161 T HA 0.486 4.836 4.350 0.000 0.000 0.279 161 T C 0.017 174.854 174.700 0.228 0.000 0.993 161 T CA -0.712 61.490 62.100 0.171 0.000 0.970 161 T CB 0.644 69.570 68.868 0.096 0.000 0.950 161 T HN 0.572 nan 8.240 nan 0.000 0.441 162 L N 2.140 123.503 121.223 0.232 0.000 2.482 162 L HA 0.430 4.770 4.340 0.000 0.000 0.242 162 L C 2.244 179.184 176.870 0.117 0.000 1.210 162 L CA -0.659 54.290 54.840 0.181 0.000 0.819 162 L CB 0.330 42.508 42.059 0.199 0.000 1.203 162 L HN 0.608 nan 8.230 nan 0.000 0.495 163 R N 0.352 120.908 120.500 0.094 0.000 2.120 163 R HA -0.149 4.192 4.340 0.000 0.000 0.234 163 R C 1.374 177.708 176.300 0.057 0.000 1.123 163 R CA 1.480 57.618 56.100 0.064 0.000 0.975 163 R CB -0.254 30.075 30.300 0.048 0.000 0.866 163 R HN 0.767 nan 8.270 nan 0.000 0.446 164 D N -0.154 120.283 120.400 0.063 0.000 2.378 164 D HA -0.122 4.518 4.640 0.000 0.000 0.227 164 D C 0.160 176.493 176.300 0.055 0.000 1.012 164 D CA 0.249 54.281 54.000 0.053 0.000 0.905 164 D CB -0.149 40.683 40.800 0.053 0.000 0.895 164 D HN 0.111 nan 8.370 nan 0.000 0.532 165 R N -1.944 118.594 120.500 0.064 0.000 3.994 165 R HA -0.164 4.176 4.340 0.000 0.000 0.403 165 R C 0.422 176.760 176.300 0.064 0.000 1.126 165 R CA 0.846 56.982 56.100 0.060 0.000 1.143 165 R CB -2.099 28.228 30.300 0.046 0.000 1.695 165 R HN 0.317 nan 8.270 nan 0.000 0.555 166 V N -1.326 118.632 119.914 0.072 0.000 3.058 166 V HA 0.173 4.293 4.120 0.000 0.000 0.233 166 V C 1.515 177.662 176.094 0.089 0.000 1.255 166 V CA 0.799 63.142 62.300 0.072 0.000 1.267 166 V CB 0.271 32.130 31.823 0.061 0.000 1.049 166 V HN 0.392 nan 8.190 nan 0.000 0.486 167 G N 0.229 109.092 108.800 0.104 0.000 2.368 167 G HA2 0.397 4.357 3.960 0.000 0.000 0.233 167 G HA3 0.397 4.357 3.960 0.000 0.000 0.233 167 G C 0.774 175.762 174.900 0.146 0.000 1.267 167 G CA 1.148 46.327 45.100 0.132 0.000 0.873 167 G HN 1.159 nan 8.290 nan 0.000 0.539 168 G N 1.278 110.151 108.800 0.122 0.000 2.578 168 G HA2 -0.074 3.886 3.960 0.000 0.000 0.232 168 G HA3 -0.074 3.886 3.960 0.000 0.000 0.232 168 G C 0.980 175.856 174.900 -0.039 0.000 1.176 168 G CA 0.466 45.550 45.100 -0.027 0.000 0.968 168 G HN 1.542 nan 8.290 nan 0.000 0.583 169 L N 2.868 124.015 121.223 -0.127 0.000 1.990 169 L HA 0.090 4.430 4.340 0.000 0.000 0.213 169 L C 0.502 177.442 176.870 0.117 0.000 1.072 169 L CA 3.759 58.590 54.840 -0.016 0.000 0.755 169 L CB -1.454 40.562 42.059 -0.071 0.000 0.889 169 L HN 0.451 nan 8.230 nan 0.000 0.432 170 P HA -0.182 nan 4.420 nan 0.000 0.214 170 P C 1.587 178.952 177.300 0.108 0.000 1.163 170 P CA 2.256 65.412 63.100 0.092 0.000 0.889 170 P CB -0.246 31.499 31.700 0.074 0.000 0.790 171 A N -1.186 121.699 122.820 0.108 0.000 1.902 171 A HA -0.217 4.103 4.320 0.000 0.000 0.217 171 A C 2.167 179.824 177.584 0.123 0.000 1.181 171 A CA 1.500 53.596 52.037 0.098 0.000 0.623 171 A CB -1.941 17.117 19.000 0.097 0.000 0.818 171 A HN 0.171 nan 8.150 nan 0.000 0.443 172 F N 0.500 120.468 119.950 0.030 0.000 2.120 172 F HA -0.176 4.351 4.527 0.000 0.000 0.300 172 F C 1.713 177.621 175.800 0.180 0.000 1.095 172 F CA 1.793 59.829 58.000 0.059 0.000 1.249 172 F CB -0.124 38.895 39.000 0.031 0.000 0.995 172 F HN 0.140 nan 8.300 nan 0.000 0.480 173 L N -0.716 120.603 121.223 0.161 0.000 2.551 173 L HA -0.172 4.168 4.340 0.000 0.000 0.228 173 L C 1.804 178.738 176.870 0.106 0.000 1.153 173 L CA 0.053 54.959 54.840 0.110 0.000 0.851 173 L CB -0.665 41.429 42.059 0.057 0.000 0.959 173 L HN 0.282 nan 8.230 nan 0.000 0.451 174 C N -0.553 118.769 119.300 0.037 0.000 2.626 174 C HA 0.075 4.535 4.460 0.000 0.000 0.266 174 C C 1.456 176.408 174.990 -0.063 0.000 1.317 174 C CA -0.731 58.282 59.018 -0.009 0.000 1.716 174 C CB -1.503 26.224 27.740 -0.022 0.000 1.819 174 C HN 0.433 nan 8.230 nan 0.000 0.578 175 N N 2.028 120.634 118.700 -0.157 0.000 2.294 175 N HA 0.031 4.771 4.740 0.000 0.000 0.248 175 N C -0.234 175.065 175.510 -0.352 0.000 1.300 175 N CA 0.315 53.139 53.050 -0.376 0.000 0.925 175 N CB 0.137 38.178 38.487 -0.743 0.000 1.188 175 N HN 0.242 nan 8.380 nan 0.000 0.512 176 N N 0.616 119.053 118.700 -0.438 0.000 2.437 176 N HA 0.195 4.936 4.740 0.000 0.000 0.243 176 N C -1.473 173.773 175.510 -0.439 0.000 1.041 176 N CA -0.126 52.748 53.050 -0.294 0.000 0.940 176 N CB -0.370 37.984 38.487 -0.221 0.000 1.133 176 N HN 0.233 nan 8.380 nan 0.000 0.506 177 F N 2.562 122.394 119.950 -0.197 0.000 2.399 177 F HA 0.422 4.949 4.527 0.000 0.000 0.334 177 F C 0.908 176.612 175.800 -0.160 0.000 1.097 177 F CA -1.043 56.839 58.000 -0.196 0.000 1.076 177 F CB 0.776 39.660 39.000 -0.194 0.000 1.162 177 F HN 0.272 nan 8.300 nan 0.000 0.495 178 I N 2.241 122.809 120.570 -0.003 0.000 2.638 178 I HA 0.487 4.658 4.170 0.000 0.000 0.286 178 I C 0.924 177.025 176.117 -0.028 0.000 1.088 178 I CA 0.730 62.001 61.300 -0.048 0.000 1.397 178 I CB 0.378 38.317 38.000 -0.101 0.000 1.414 178 I HN 0.805 nan 8.210 nan 0.000 0.566 179 G N 5.994 114.776 108.800 -0.030 0.000 2.672 179 G HA2 -0.424 3.537 3.960 0.000 0.000 0.324 179 G HA3 -0.424 3.537 3.960 0.000 0.000 0.324 179 G C 0.499 175.376 174.900 -0.039 0.000 1.286 179 G CA 0.794 45.875 45.100 -0.031 0.000 1.004 179 G HN 1.205 nan 8.290 nan 0.000 0.548 180 N N 1.301 119.963 118.700 -0.063 0.000 2.279 180 N HA 0.185 4.925 4.740 0.000 0.000 0.226 180 N C 1.749 177.191 175.510 -0.113 0.000 1.126 180 N CA 1.259 54.256 53.050 -0.088 0.000 0.846 180 N CB 0.148 38.577 38.487 -0.096 0.000 1.050 180 N HN 0.875 nan 8.380 nan 0.000 0.502 181 S N 0.495 116.156 115.700 -0.064 0.000 2.382 181 S HA -0.193 4.277 4.470 0.000 0.000 0.228 181 S C 1.764 176.327 174.600 -0.063 0.000 1.027 181 S CA 0.793 59.005 58.200 0.019 0.000 0.991 181 S CB -0.252 62.983 63.200 0.059 0.000 0.823 181 S HN 0.395 nan 8.310 nan 0.000 0.469 182 K N 1.303 121.541 120.400 -0.270 0.000 2.057 182 K HA -0.100 4.220 4.320 0.000 0.000 0.207 182 K C 2.502 178.942 176.600 -0.265 0.000 1.049 182 K CA 1.436 57.394 56.287 -0.548 0.000 0.931 182 K CB -0.505 31.573 32.500 -0.704 0.000 0.714 182 K HN 0.439 nan 8.250 nan 0.000 0.440 183 S N 0.502 116.092 115.700 -0.183 0.000 2.370 183 S HA -0.222 4.248 4.470 0.000 0.000 0.226 183 S C 1.917 176.443 174.600 -0.123 0.000 1.033 183 S CA 1.520 59.645 58.200 -0.124 0.000 1.011 183 S CB -0.231 62.900 63.200 -0.114 0.000 0.852 183 S HN 0.428 nan 8.310 nan 0.000 0.457 184 Q N 0.026 119.679 119.800 -0.244 0.000 2.084 184 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 184 Q C 2.275 178.173 176.000 -0.170 0.000 0.978 184 Q CA 1.608 57.090 55.803 -0.536 0.000 0.844 184 Q CB -0.418 27.578 28.738 -1.237 0.000 0.898 184 Q HN 0.549 nan 8.270 nan 0.000 0.426 185 L N 0.785 122.069 121.223 0.101 0.000 1.989 185 L HA -0.185 4.155 4.340 0.000 0.000 0.211 185 L C 1.984 178.933 176.870 0.132 0.000 1.071 185 L CA 1.676 56.683 54.840 0.278 0.000 0.749 185 L CB -0.522 41.682 42.059 0.241 0.000 0.890 185 L HN 0.197 nan 8.230 nan 0.000 0.431 186 L N -1.684 119.564 121.223 0.042 0.000 2.042 186 L HA -0.269 4.071 4.340 0.000 0.000 0.210 186 L C 2.555 179.458 176.870 0.054 0.000 1.076 186 L CA 1.809 56.662 54.840 0.023 0.000 0.749 186 L CB -0.903 41.147 42.059 -0.014 0.000 0.893 186 L HN 0.414 nan 8.230 nan 0.000 0.432 187 Y N 0.878 121.158 120.300 -0.034 0.000 2.128 187 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 187 Y C 2.507 178.425 175.900 0.030 0.000 1.154 187 Y CA 1.697 59.792 58.100 -0.008 0.000 1.149 187 Y CB -0.265 38.185 38.460 -0.016 0.000 0.976 187 Y HN 0.105 nan 8.280 nan 0.000 0.505 188 A N 0.469 123.361 122.820 0.121 0.000 1.933 188 A HA -0.150 4.170 4.320 0.000 0.000 0.218 188 A C 2.259 179.778 177.584 -0.108 0.000 1.175 188 A CA 1.784 53.826 52.037 0.008 0.000 0.628 188 A CB -1.138 17.982 19.000 0.200 0.000 0.814 188 A HN 0.600 nan 8.150 nan 0.000 0.444 189 L N -1.342 119.850 121.223 -0.052 0.000 2.083 189 L HA -0.169 4.171 4.340 0.000 0.000 0.209 189 L C 2.917 179.723 176.870 -0.107 0.000 1.083 189 L CA 1.070 55.869 54.840 -0.067 0.000 0.752 189 L CB -0.520 41.521 42.059 -0.030 0.000 0.899 189 L HN 0.303 nan 8.230 nan 0.000 0.433 190 R N 0.112 120.526 120.500 -0.143 0.000 2.057 190 R HA -0.093 4.247 4.340 0.000 0.000 0.229 190 R C 2.662 178.835 176.300 -0.212 0.000 1.136 190 R CA 1.723 57.727 56.100 -0.160 0.000 0.952 190 R CB -0.735 29.471 30.300 -0.157 0.000 0.848 190 R HN 0.455 nan 8.270 nan 0.000 0.430 191 S N 0.775 116.263 115.700 -0.355 0.000 2.400 191 S HA -0.078 4.392 4.470 0.000 0.000 0.232 191 S C 1.949 176.425 174.600 -0.207 0.000 1.025 191 S CA 0.976 58.970 58.200 -0.344 0.000 0.993 191 S CB -0.367 62.490 63.200 -0.571 0.000 0.808 191 S HN 0.282 nan 8.310 nan 0.000 0.478 192 L N 0.604 121.712 121.223 -0.191 0.000 2.591 192 L HA 0.291 4.632 4.340 0.000 0.000 0.228 192 L C 1.651 178.462 176.870 -0.099 0.000 1.133 192 L CA 0.374 55.126 54.840 -0.145 0.000 0.880 192 L CB -1.123 40.810 42.059 -0.210 0.000 1.033 192 L HN 0.548 nan 8.230 nan 0.000 0.450 193 K N 0.537 120.878 120.400 -0.098 0.000 3.071 193 K HA -0.212 4.108 4.320 0.000 0.000 0.265 193 K C 0.714 177.283 176.600 -0.051 0.000 1.060 193 K CA 1.581 57.828 56.287 -0.067 0.000 0.767 193 K CB -2.870 29.600 32.500 -0.050 0.000 1.241 193 K HN 0.448 nan 8.250 nan 0.000 0.486 194 L N -2.198 118.990 121.223 -0.059 0.000 2.162 194 L HA 0.270 4.610 4.340 0.000 0.000 0.205 194 L C 0.798 177.650 176.870 -0.030 0.000 1.086 194 L CA 0.536 55.352 54.840 -0.041 0.000 0.778 194 L CB 0.222 42.252 42.059 -0.049 0.000 0.928 194 L HN 0.466 nan 8.230 nan 0.000 0.446 195 L N -0.905 120.296 121.223 -0.037 0.000 2.422 195 L HA 0.380 4.720 4.340 0.000 0.000 0.264 195 L C -0.073 176.778 176.870 -0.032 0.000 0.984 195 L CA -0.472 54.352 54.840 -0.027 0.000 0.819 195 L CB 1.845 43.890 42.059 -0.024 0.000 1.330 195 L HN 0.052 nan 8.230 nan 0.000 0.410 196 R N 0.596 121.082 120.500 -0.023 0.000 2.583 196 R HA 0.348 4.688 4.340 0.000 0.000 0.268 196 R C 0.302 176.588 176.300 -0.025 0.000 1.101 196 R CA -0.701 55.384 56.100 -0.025 0.000 1.180 196 R CB 0.688 30.977 30.300 -0.018 0.000 1.128 196 R HN 0.447 nan 8.270 nan 0.000 0.568 197 E N 1.059 121.244 120.200 -0.025 0.000 2.118 197 E HA -0.204 4.147 4.350 0.000 0.000 0.195 197 E C 1.392 177.979 176.600 -0.021 0.000 0.992 197 E CA 1.943 58.328 56.400 -0.024 0.000 0.804 197 E CB -0.277 29.410 29.700 -0.022 0.000 0.741 197 E HN 0.756 nan 8.360 nan 0.000 0.458 198 D N -0.367 120.022 120.400 -0.017 0.000 2.144 198 D HA -0.186 4.455 4.640 0.000 0.000 0.200 198 D C 1.731 178.024 176.300 -0.013 0.000 0.978 198 D CA 0.693 54.683 54.000 -0.015 0.000 0.833 198 D CB -0.342 40.451 40.800 -0.012 0.000 0.961 198 D HN 0.256 nan 8.370 nan 0.000 0.470 199 Q N 0.367 120.161 119.800 -0.011 0.000 2.079 199 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 199 Q C 2.641 178.636 176.000 -0.009 0.000 0.974 199 Q CA 0.673 56.472 55.803 -0.006 0.000 0.840 199 Q CB 0.054 28.790 28.738 -0.004 0.000 0.898 199 Q HN 0.363 nan 8.270 nan 0.000 0.430 200 I N 0.706 121.267 120.570 -0.015 0.000 2.226 200 I HA -0.305 3.865 4.170 0.000 0.000 0.245 200 I C 2.334 178.438 176.117 -0.021 0.000 1.100 200 I CA 0.960 62.250 61.300 -0.017 0.000 1.374 200 I CB -0.152 37.834 38.000 -0.023 0.000 1.057 200 I HN 0.248 nan 8.210 nan 0.000 0.413 201 Q N 0.196 119.979 119.800 -0.027 0.000 2.124 201 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 201 Q C 1.990 177.967 176.000 -0.039 0.000 0.977 201 Q CA 1.469 57.247 55.803 -0.041 0.000 0.850 201 Q CB -0.380 28.334 28.738 -0.040 0.000 0.901 201 Q HN 0.436 nan 8.270 nan 0.000 0.429 202 E N 0.552 120.740 120.200 -0.020 0.000 2.051 202 E HA -0.128 4.222 4.350 0.000 0.000 0.192 202 E C 1.928 178.530 176.600 0.003 0.000 0.991 202 E CA 1.570 57.965 56.400 -0.009 0.000 0.799 202 E CB -0.268 29.432 29.700 0.001 0.000 0.748 202 E HN 0.210 nan 8.360 nan 0.000 0.449 203 V N -0.762 119.157 119.914 0.008 0.000 2.515 203 V HA -0.159 3.962 4.120 0.000 0.000 0.250 203 V C 2.402 178.518 176.094 0.038 0.000 1.058 203 V CA 1.684 64.000 62.300 0.026 0.000 1.064 203 V CB -0.699 31.138 31.823 0.024 0.000 0.675 203 V HN 0.243 nan 8.190 nan 0.000 0.461 204 L N -0.165 121.065 121.223 0.013 0.000 2.056 204 L HA -0.100 4.240 4.340 0.000 0.000 0.207 204 L C 2.862 179.733 176.870 0.001 0.000 1.078 204 L CA 2.196 57.048 54.840 0.019 0.000 0.749 204 L CB -0.569 41.456 42.059 -0.056 0.000 0.901 204 L HN 0.347 nan 8.230 nan 0.000 0.433 205 K N 0.371 120.732 120.400 -0.066 0.000 2.026 205 K HA -0.205 4.115 4.320 0.000 0.000 0.208 205 K C 2.119 178.751 176.600 0.054 0.000 1.048 205 K CA 1.484 57.736 56.287 -0.058 0.000 0.929 205 K CB -0.119 32.351 32.500 -0.051 0.000 0.713 205 K HN 0.262 nan 8.250 nan 0.000 0.439 206 A N 0.852 123.703 122.820 0.053 0.000 1.978 206 A HA -0.174 4.147 4.320 0.000 0.000 0.220 206 A C 2.077 179.715 177.584 0.089 0.000 1.170 206 A CA 2.246 54.322 52.037 0.065 0.000 0.636 206 A CB -0.688 18.344 19.000 0.053 0.000 0.810 206 A HN 0.581 nan 8.150 nan 0.000 0.448 207 S N -1.106 114.667 115.700 0.122 0.000 2.428 207 S HA -0.145 4.325 4.470 0.000 0.000 0.230 207 S C 1.539 176.205 174.600 0.110 0.000 1.014 207 S CA 1.237 59.506 58.200 0.115 0.000 0.957 207 S CB -0.694 62.579 63.200 0.121 0.000 0.784 207 S HN 0.642 nan 8.310 nan 0.000 0.499 208 H N 1.875 120.948 119.070 0.005 0.000 2.556 208 H HA 0.510 5.066 4.556 0.000 0.000 0.268 208 H C 1.080 176.410 175.328 0.004 0.000 0.996 208 H CA 0.964 57.012 56.048 0.001 0.000 1.157 208 H CB -0.003 29.758 29.762 -0.002 0.000 1.355 208 H HN 0.711 nan 8.280 nan 0.000 0.597 209 R N 0.000 120.560 120.500 0.101 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.135 56.100 0.059 0.000 0.921 209 R CB 0.000 30.335 30.300 0.059 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535