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 2wpb_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHHATNL RGVMAALLTP FDQQQALDKA SLRRLVQFNI QQGIDGLYVG DATA SEQUENCE GSTGEAFVQS LSEREQVLEI VAEEAKGKIK LIAHVGCVST AESQQLAASA DATA SEQUENCE KRYGFDAVSA VTPFYYPFSF EEHCDHYRAI IDSADGLPMV VYNIPALSGV DATA SEQUENCE KLTLDQINTL VTLPGVGALX QTSGDLYQME QIRREHPDLV LYNGYDNIFA DATA SEQUENCE SGLLAGADGG IGSTYNIMGW RYQGIVKALK EGDIQTAQKL QTECNKVIDL DATA SEQUENCE LIKTGVFRGL KTVLHYMDVV SVPLCRKPFG PVDEKYLPEL KALAQQLMQE DATA SEQUENCE RG 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.016 175.328 -0.520 0.000 0.993 -4 H CA 0.000 55.706 56.048 -0.570 0.000 1.023 -4 H CB 0.000 29.289 29.762 -0.788 0.000 1.292 -3 H N 3.319 122.171 119.070 -0.364 0.000 2.389 -3 H HA -0.088 4.468 4.556 -0.001 0.000 0.299 -3 H C 1.382 176.289 175.328 -0.702 0.000 1.081 -3 H CA 1.516 57.335 56.048 -0.383 0.000 1.345 -3 H CB 0.208 29.724 29.762 -0.409 0.000 1.393 -3 H HN 0.704 nan 8.280 nan 0.000 0.520 -2 H N 0.236 119.216 119.070 -0.150 0.000 2.456 -2 H HA -0.077 4.478 4.556 -0.002 0.000 0.296 -2 H C 2.024 177.450 175.328 0.162 0.000 1.079 -2 H CA 0.927 56.998 56.048 0.038 0.000 1.322 -2 H CB -0.069 29.834 29.762 0.234 0.000 1.388 -2 H HN 0.657 nan 8.280 nan 0.000 0.538 -1 H N -0.464 118.655 119.070 0.082 0.000 2.326 -1 H HA -0.085 4.470 4.556 -0.002 0.000 0.301 -1 H C 2.211 177.489 175.328 -0.084 0.000 1.081 -1 H CA 0.422 56.435 56.048 -0.058 0.000 1.334 -1 H CB 0.258 29.921 29.762 -0.164 0.000 1.385 -1 H HN 0.424 nan 8.280 nan 0.000 0.504 0 H N 0.578 119.711 119.070 0.104 0.000 2.319 0 H HA -0.128 4.427 4.556 -0.002 0.000 0.297 0 H C 2.030 177.462 175.328 0.174 0.000 1.097 0 H CA 1.576 57.678 56.048 0.090 0.000 1.285 0 H CB -0.533 29.268 29.762 0.065 0.000 1.368 0 H HN 0.662 nan 8.280 nan 0.000 0.495 1 H N -0.201 119.022 119.070 0.254 0.000 2.457 1 H HA 0.078 4.633 4.556 -0.001 0.000 0.294 1 H C 1.897 177.316 175.328 0.152 0.000 1.064 1 H CA 0.405 56.559 56.048 0.177 0.000 1.330 1 H CB 0.298 30.155 29.762 0.158 0.000 1.395 1 H HN 0.306 nan 8.280 nan 0.000 0.541 2 A N 0.483 123.454 122.820 0.251 0.000 2.307 2 A HA 0.013 4.332 4.320 -0.002 0.000 0.218 2 A C 1.944 179.599 177.584 0.119 0.000 1.228 2 A CA 0.223 52.362 52.037 0.170 0.000 0.857 2 A CB -0.392 18.689 19.000 0.137 0.000 0.897 2 A HN 0.239 nan 8.150 nan 0.000 0.495 3 T N 2.353 116.985 114.554 0.130 0.000 2.721 3 T HA -0.211 4.138 4.350 -0.002 0.000 0.268 3 T C 1.897 176.648 174.700 0.085 0.000 1.038 3 T CA 1.779 63.937 62.100 0.098 0.000 1.145 3 T CB -0.454 68.491 68.868 0.128 0.000 0.858 3 T HN 0.885 nan 8.240 nan 0.000 0.459 4 N N 1.751 120.512 118.700 0.101 0.000 2.573 4 N HA -0.062 4.677 4.740 -0.002 0.000 0.187 4 N C 1.415 176.988 175.510 0.105 0.000 1.107 4 N CA 0.657 53.764 53.050 0.093 0.000 0.918 4 N CB -0.619 37.922 38.487 0.090 0.000 0.966 4 N HN 0.411 nan 8.380 nan 0.000 0.448 5 L N -0.385 120.907 121.223 0.116 0.000 2.558 5 L HA 0.167 4.506 4.340 -0.002 0.000 0.225 5 L C 1.310 178.286 176.870 0.177 0.000 1.128 5 L CA -0.323 54.618 54.840 0.168 0.000 0.868 5 L CB -0.168 42.013 42.059 0.203 0.000 1.006 5 L HN 0.084 nan 8.230 nan 0.000 0.454 6 R N 1.229 121.774 120.500 0.074 0.000 2.570 6 R HA 0.362 4.701 4.340 -0.002 0.000 0.277 6 R C 0.051 176.430 176.300 0.131 0.000 1.039 6 R CA 0.973 57.091 56.100 0.030 0.000 1.065 6 R CB 0.383 30.684 30.300 0.001 0.000 0.964 6 R HN 0.184 nan 8.270 nan 0.000 0.428 7 G N 1.270 110.184 108.800 0.190 0.000 2.356 7 G HA2 0.098 4.057 3.960 -0.002 0.000 0.288 7 G HA3 0.098 4.057 3.960 -0.002 0.000 0.288 7 G C -1.815 173.263 174.900 0.297 0.000 1.302 7 G CA -0.685 44.545 45.100 0.216 0.000 0.887 7 G HN 0.489 nan 8.290 nan 0.000 0.521 8 V N 2.017 122.060 119.914 0.216 0.000 2.334 8 V HA 0.635 4.754 4.120 -0.002 0.000 0.281 8 V C -0.030 176.169 176.094 0.175 0.000 1.016 8 V CA -0.378 62.035 62.300 0.188 0.000 0.832 8 V CB 1.085 32.921 31.823 0.022 0.000 0.999 8 V HN 0.620 nan 8.190 nan 0.000 0.439 9 M N 4.283 124.018 119.600 0.225 0.000 2.253 9 M HA 0.620 5.099 4.480 -0.002 0.000 0.314 9 M C -0.050 176.302 176.300 0.086 0.000 1.019 9 M CA -0.516 54.851 55.300 0.111 0.000 0.932 9 M CB 1.782 34.361 32.600 -0.035 0.000 1.606 9 M HN 0.554 nan 8.290 nan 0.000 0.430 10 A N 2.676 125.554 122.820 0.097 0.000 2.409 10 A HA 0.665 4.985 4.320 -0.002 0.000 0.262 10 A C 0.469 177.987 177.584 -0.111 0.000 1.113 10 A CA -0.443 51.578 52.037 -0.027 0.000 0.790 10 A CB 0.199 19.238 19.000 0.065 0.000 1.046 10 A HN 0.944 nan 8.150 nan 0.000 0.496 11 A N 3.004 125.676 122.820 -0.247 0.000 2.437 11 A HA 0.471 4.791 4.320 -0.002 0.000 0.303 11 A C 0.028 177.541 177.584 -0.118 0.000 1.324 11 A CA -0.307 51.641 52.037 -0.148 0.000 0.983 11 A CB -0.506 18.343 19.000 -0.253 0.000 1.142 11 A HN 1.023 nan 8.150 nan 0.000 0.541 12 L N 3.576 124.760 121.223 -0.066 0.000 2.410 12 L HA 0.275 4.614 4.340 -0.002 0.000 0.273 12 L C 0.025 176.806 176.870 -0.148 0.000 1.144 12 L CA 0.309 55.102 54.840 -0.080 0.000 0.863 12 L CB 0.318 42.350 42.059 -0.046 0.000 1.140 12 L HN 0.628 nan 8.230 nan 0.000 0.463 13 L N 3.896 125.021 121.223 -0.164 0.000 2.464 13 L HA 0.283 4.622 4.340 -0.002 0.000 0.264 13 L C 0.457 177.179 176.870 -0.246 0.000 1.199 13 L CA -0.014 54.685 54.840 -0.235 0.000 0.818 13 L CB 0.397 42.336 42.059 -0.200 0.000 1.102 13 L HN 0.568 nan 8.230 nan 0.000 0.473 14 T N 2.348 116.697 114.554 -0.341 0.000 2.801 14 T HA 0.346 4.695 4.350 -0.002 0.000 0.306 14 T C -2.447 171.774 174.700 -0.798 0.000 1.020 14 T CA -1.260 60.556 62.100 -0.474 0.000 0.948 14 T CB 1.098 69.693 68.868 -0.454 0.000 0.962 14 T HN 0.258 nan 8.240 nan 0.000 0.465 15 P HA 0.388 nan 4.420 nan 0.000 0.271 15 P C -0.890 176.036 177.300 -0.623 0.000 1.216 15 P CA -0.338 62.470 63.100 -0.487 0.000 0.776 15 P CB 0.370 31.930 31.700 -0.234 0.000 0.881 16 F N 0.730 120.667 119.950 -0.022 0.000 2.561 16 F HA 0.352 4.878 4.527 -0.002 0.000 0.321 16 F C 0.913 176.708 175.800 -0.008 0.000 1.065 16 F CA -0.717 57.276 58.000 -0.011 0.000 0.934 16 F CB 0.792 39.790 39.000 -0.003 0.000 1.215 16 F HN 0.264 nan 8.300 nan 0.000 0.471 17 D N -0.237 120.287 120.400 0.206 0.000 2.478 17 D HA 0.092 4.731 4.640 -0.002 0.000 0.274 17 D C 0.840 177.196 176.300 0.093 0.000 1.234 17 D CA -0.292 53.773 54.000 0.109 0.000 1.069 17 D CB 0.410 41.255 40.800 0.075 0.000 1.113 17 D HN 0.324 nan 8.370 nan 0.000 0.571 18 Q N -1.308 118.526 119.800 0.055 0.000 2.291 18 Q HA -0.117 4.222 4.340 -0.002 0.000 0.206 18 Q C 1.130 177.146 176.000 0.026 0.000 0.976 18 Q CA 1.324 57.149 55.803 0.036 0.000 0.875 18 Q CB -0.053 28.700 28.738 0.025 0.000 0.927 18 Q HN 0.502 nan 8.270 nan 0.000 0.450 19 Q N -0.392 119.424 119.800 0.027 0.000 2.246 19 Q HA 0.110 4.449 4.340 -0.002 0.000 0.202 19 Q C -0.278 175.716 176.000 -0.010 0.000 0.883 19 Q CA -0.014 55.795 55.803 0.009 0.000 0.952 19 Q CB 0.620 29.365 28.738 0.011 0.000 1.078 19 Q HN 0.191 nan 8.270 nan 0.000 0.493 20 Q N -2.295 117.502 119.800 -0.004 0.000 2.489 20 Q HA -0.222 4.117 4.340 -0.002 0.000 0.259 20 Q C -0.376 175.567 176.000 -0.095 0.000 0.934 20 Q CA 0.735 56.471 55.803 -0.112 0.000 1.131 20 Q CB -2.152 26.458 28.738 -0.213 0.000 1.472 20 Q HN 0.422 nan 8.270 nan 0.000 0.560 21 A N 0.637 123.497 122.820 0.067 0.000 2.264 21 A HA 0.599 4.918 4.320 -0.002 0.000 0.304 21 A C 0.173 177.932 177.584 0.292 0.000 1.100 21 A CA -0.505 51.608 52.037 0.126 0.000 0.839 21 A CB 0.548 19.592 19.000 0.073 0.000 1.121 21 A HN 0.273 nan 8.150 nan 0.000 0.496 22 L N 0.925 122.306 121.223 0.263 0.000 2.601 22 L HA 0.093 4.432 4.340 -0.002 0.000 0.277 22 L C -0.148 176.773 176.870 0.085 0.000 1.219 22 L CA 0.438 55.390 54.840 0.186 0.000 0.915 22 L CB -0.048 42.066 42.059 0.092 0.000 1.160 22 L HN 0.625 nan 8.230 nan 0.000 0.494 23 D N 4.336 124.750 120.400 0.023 0.000 2.441 23 D HA 0.117 4.756 4.640 -0.002 0.000 0.221 23 D C 0.757 177.034 176.300 -0.038 0.000 1.156 23 D CA -0.077 53.921 54.000 -0.004 0.000 0.896 23 D CB 0.721 41.515 40.800 -0.011 0.000 1.028 23 D HN 0.627 nan 8.370 nan 0.000 0.509 24 K N 2.109 122.496 120.400 -0.022 0.000 2.097 24 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 24 K C 1.857 178.437 176.600 -0.033 0.000 1.050 24 K CA 1.096 57.365 56.287 -0.030 0.000 0.938 24 K CB 0.118 32.606 32.500 -0.020 0.000 0.718 24 K HN 0.392 nan 8.250 nan 0.000 0.442 25 A N 1.215 124.019 122.820 -0.026 0.000 1.877 25 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 25 A C 2.226 179.789 177.584 -0.035 0.000 1.186 25 A CA 1.866 53.888 52.037 -0.026 0.000 0.620 25 A CB -0.589 18.400 19.000 -0.020 0.000 0.822 25 A HN 0.169 nan 8.150 nan 0.000 0.443 26 S N -0.565 115.108 115.700 -0.045 0.000 2.382 26 S HA -0.129 4.341 4.470 -0.002 0.000 0.228 26 S C 1.843 176.401 174.600 -0.070 0.000 1.027 26 S CA 1.373 59.536 58.200 -0.062 0.000 0.991 26 S CB -0.402 62.755 63.200 -0.071 0.000 0.823 26 S HN 0.491 nan 8.310 nan 0.000 0.469 27 L N 2.080 123.259 121.223 -0.074 0.000 2.046 27 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 27 L C 2.195 179.041 176.870 -0.040 0.000 1.077 27 L CA 1.685 56.481 54.840 -0.073 0.000 0.747 27 L CB -0.406 41.604 42.059 -0.082 0.000 0.896 27 L HN 0.111 nan 8.230 nan 0.000 0.432 28 R N -0.899 119.582 120.500 -0.032 0.000 2.081 28 R HA -0.116 4.224 4.340 -0.002 0.000 0.235 28 R C 2.394 178.695 176.300 0.002 0.000 1.131 28 R CA 1.585 57.675 56.100 -0.017 0.000 0.960 28 R CB -0.378 29.911 30.300 -0.019 0.000 0.856 28 R HN 0.380 nan 8.270 nan 0.000 0.436 29 R N 0.364 120.861 120.500 -0.005 0.000 2.073 29 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 29 R C 2.297 178.627 176.300 0.050 0.000 1.134 29 R CA 1.156 57.264 56.100 0.013 0.000 0.952 29 R CB -0.519 29.764 30.300 -0.029 0.000 0.850 29 R HN 0.104 nan 8.270 nan 0.000 0.433 30 L N 0.878 122.107 121.223 0.010 0.000 2.042 30 L HA -0.159 4.181 4.340 -0.002 0.000 0.210 30 L C 2.118 179.060 176.870 0.119 0.000 1.076 30 L CA 1.583 56.451 54.840 0.047 0.000 0.749 30 L CB -0.432 41.616 42.059 -0.018 0.000 0.893 30 L HN -0.076 nan 8.230 nan 0.000 0.432 31 V N -0.544 119.407 119.914 0.061 0.000 2.295 31 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 31 V C 2.667 178.807 176.094 0.076 0.000 1.049 31 V CA 1.731 64.064 62.300 0.055 0.000 1.024 31 V CB -0.700 31.133 31.823 0.016 0.000 0.648 31 V HN 0.502 nan 8.190 nan 0.000 0.447 32 Q N -1.055 118.794 119.800 0.082 0.000 2.124 32 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 32 Q C 2.076 178.148 176.000 0.120 0.000 0.977 32 Q CA 1.660 57.510 55.803 0.078 0.000 0.850 32 Q CB -0.605 28.173 28.738 0.066 0.000 0.901 32 Q HN 0.662 nan 8.270 nan 0.000 0.429 33 F N 2.208 122.168 119.950 0.017 0.000 2.171 33 F HA -0.178 4.348 4.527 -0.002 0.000 0.300 33 F C 1.855 177.693 175.800 0.064 0.000 1.090 33 F CA 1.141 59.164 58.000 0.038 0.000 1.293 33 F CB -0.108 38.916 39.000 0.039 0.000 1.013 33 F HN 0.115 nan 8.300 nan 0.000 0.486 34 N N 0.784 119.569 118.700 0.142 0.000 2.106 34 N HA -0.174 4.565 4.740 -0.002 0.000 0.188 34 N C 2.103 177.615 175.510 0.004 0.000 1.029 34 N CA 1.880 54.967 53.050 0.063 0.000 0.848 34 N CB -0.352 38.194 38.487 0.098 0.000 1.007 34 N HN 0.347 nan 8.380 nan 0.000 0.423 35 I N 1.623 122.199 120.570 0.010 0.000 2.194 35 I HA -0.298 3.871 4.170 -0.002 0.000 0.246 35 I C 2.099 178.196 176.117 -0.032 0.000 1.093 35 I CA 1.355 62.652 61.300 -0.004 0.000 1.355 35 I CB -0.292 37.709 38.000 0.001 0.000 1.046 35 I HN 0.160 nan 8.210 nan 0.000 0.413 36 Q N 0.158 119.914 119.800 -0.074 0.000 2.230 36 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 36 Q C 2.081 178.002 176.000 -0.132 0.000 0.963 36 Q CA 0.805 56.543 55.803 -0.108 0.000 0.866 36 Q CB -0.053 28.600 28.738 -0.141 0.000 0.931 36 Q HN 0.560 nan 8.270 nan 0.000 0.452 37 Q N -0.457 119.260 119.800 -0.140 0.000 2.364 37 Q HA -0.061 4.279 4.340 -0.002 0.000 0.209 37 Q C 0.770 176.799 176.000 0.049 0.000 0.977 37 Q CA 0.744 56.542 55.803 -0.009 0.000 0.885 37 Q CB 0.168 28.964 28.738 0.096 0.000 0.941 37 Q HN 0.559 nan 8.270 nan 0.000 0.464 38 G N 1.118 109.926 108.800 0.013 0.000 2.132 38 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.228 38 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.228 38 G C -0.119 174.805 174.900 0.040 0.000 1.000 38 G CA -0.206 44.910 45.100 0.027 0.000 0.693 38 G HN 0.270 nan 8.290 nan 0.000 0.515 39 I N 1.004 121.598 120.570 0.040 0.000 2.634 39 I HA 0.293 4.462 4.170 -0.002 0.000 0.284 39 I C 1.207 177.355 176.117 0.051 0.000 1.124 39 I CA -0.361 60.968 61.300 0.048 0.000 1.417 39 I CB 0.708 38.744 38.000 0.060 0.000 1.396 39 I HN 0.142 nan 8.210 nan 0.000 0.571 40 D N 4.999 125.438 120.400 0.065 0.000 2.269 40 D HA 0.145 4.784 4.640 -0.002 0.000 0.208 40 D C 0.624 176.967 176.300 0.073 0.000 0.963 40 D CA 1.002 55.046 54.000 0.073 0.000 0.864 40 D CB 0.178 41.038 40.800 0.099 0.000 0.936 40 D HN 0.677 nan 8.370 nan 0.000 0.505 41 G N -0.778 108.066 108.800 0.073 0.000 2.349 41 G HA2 0.473 4.432 3.960 -0.002 0.000 0.294 41 G HA3 0.473 4.432 3.960 -0.002 0.000 0.294 41 G C -1.972 172.966 174.900 0.064 0.000 1.380 41 G CA -0.856 44.283 45.100 0.065 0.000 0.811 41 G HN 0.027 nan 8.290 nan 0.000 0.519 42 L N 0.005 121.266 121.223 0.063 0.000 2.386 42 L HA 0.522 4.861 4.340 -0.002 0.000 0.271 42 L C -1.393 175.548 176.870 0.117 0.000 0.993 42 L CA -0.979 53.904 54.840 0.072 0.000 0.819 42 L CB 2.565 44.656 42.059 0.054 0.000 1.294 42 L HN 0.635 nan 8.230 nan 0.000 0.414 43 Y N 3.236 123.497 120.300 -0.065 0.000 2.417 43 Y HA 0.544 5.094 4.550 -0.001 0.000 0.336 43 Y C -0.722 175.138 175.900 -0.066 0.000 0.961 43 Y CA -0.631 57.413 58.100 -0.093 0.000 1.215 43 Y CB 1.129 39.449 38.460 -0.234 0.000 1.120 43 Y HN 0.217 nan 8.280 nan 0.000 0.499 44 V N 5.287 125.074 119.914 -0.212 0.000 2.435 44 V HA 0.550 4.669 4.120 -0.002 0.000 0.290 44 V C 0.749 176.701 176.094 -0.235 0.000 1.030 44 V CA -0.219 62.004 62.300 -0.129 0.000 0.881 44 V CB 1.121 32.976 31.823 0.054 0.000 0.983 44 V HN 1.014 nan 8.190 nan 0.000 0.445 45 G N 3.349 112.051 108.800 -0.163 0.000 2.176 45 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.252 45 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.252 45 G C 0.509 175.363 174.900 -0.076 0.000 1.024 45 G CA 0.167 45.184 45.100 -0.137 0.000 0.755 45 G HN 1.326 nan 8.290 nan 0.000 0.507 46 G N -0.620 108.093 108.800 -0.144 0.000 2.508 46 G HA2 0.539 4.498 3.960 -0.002 0.000 0.278 46 G HA3 0.539 4.498 3.960 -0.002 0.000 0.278 46 G C 1.337 176.147 174.900 -0.150 0.000 1.389 46 G CA 0.857 45.861 45.100 -0.160 0.000 1.050 46 G HN 0.663 nan 8.290 nan 0.000 0.522 47 S N -0.734 114.977 115.700 0.019 0.000 2.365 47 S HA -0.178 4.291 4.470 -0.002 0.000 0.225 47 S C 2.549 177.088 174.600 -0.102 0.000 1.039 47 S CA 2.035 60.328 58.200 0.155 0.000 1.033 47 S CB -0.615 62.809 63.200 0.372 0.000 0.887 47 S HN 0.630 nan 8.310 nan 0.000 0.447 48 T N 1.481 115.876 114.554 -0.265 0.000 2.759 48 T HA -0.081 4.268 4.350 -0.002 0.000 0.269 48 T C 1.818 176.076 174.700 -0.736 0.000 1.042 48 T CA 1.372 63.004 62.100 -0.779 0.000 1.140 48 T CB -0.657 67.985 68.868 -0.377 0.000 0.864 48 T HN 0.576 nan 8.240 nan 0.000 0.455 49 G N 0.260 108.835 108.800 -0.376 0.000 2.956 49 G HA2 0.102 4.061 3.960 -0.002 0.000 0.207 49 G HA3 0.102 4.061 3.960 -0.002 0.000 0.207 49 G C 0.210 174.996 174.900 -0.190 0.000 1.162 49 G CA -0.000 44.935 45.100 -0.275 0.000 0.796 49 G HN 0.615 nan 8.290 nan 0.000 0.527 50 E N -1.688 118.403 120.200 -0.181 0.000 2.637 50 E HA -0.306 4.043 4.350 -0.002 0.000 0.265 50 E C 1.761 178.383 176.600 0.037 0.000 1.073 50 E CA 0.069 56.500 56.400 0.051 0.000 0.778 50 E CB -1.450 28.382 29.700 0.219 0.000 1.362 50 E HN 0.513 nan 8.360 nan 0.000 0.413 51 A N -0.101 122.618 122.820 -0.167 0.000 1.948 51 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 51 A C 1.467 178.948 177.584 -0.172 0.000 1.177 51 A CA 1.747 53.619 52.037 -0.276 0.000 0.636 51 A CB -0.422 18.244 19.000 -0.556 0.000 0.815 51 A HN 0.318 nan 8.150 nan 0.000 0.449 52 F N -0.682 119.388 119.950 0.199 0.000 2.811 52 F HA 0.131 4.657 4.527 -0.002 0.000 0.301 52 F C 1.498 177.390 175.800 0.153 0.000 1.151 52 F CA 0.575 58.697 58.000 0.203 0.000 1.412 52 F CB 0.037 39.179 39.000 0.237 0.000 1.113 52 F HN 0.140 nan 8.300 nan 0.000 0.579 53 V N -3.025 117.038 119.914 0.247 0.000 3.085 53 V HA 0.345 4.465 4.120 -0.002 0.000 0.345 53 V C 0.031 176.188 176.094 0.105 0.000 1.397 53 V CA -0.285 62.111 62.300 0.161 0.000 1.165 53 V CB -0.760 31.153 31.823 0.149 0.000 1.153 53 V HN 0.118 nan 8.190 nan 0.000 0.495 54 Q N 1.217 121.082 119.800 0.108 0.000 2.351 54 Q HA 0.651 4.990 4.340 -0.002 0.000 0.273 54 Q C 0.052 176.092 176.000 0.067 0.000 1.077 54 Q CA -0.343 55.508 55.803 0.081 0.000 0.843 54 Q CB 2.460 31.249 28.738 0.086 0.000 1.367 54 Q HN 0.625 nan 8.270 nan 0.000 0.449 55 S N 0.316 116.046 115.700 0.050 0.000 2.614 55 S HA 0.159 4.628 4.470 -0.002 0.000 0.265 55 S C 0.924 175.542 174.600 0.030 0.000 1.303 55 S CA -0.544 57.679 58.200 0.039 0.000 1.000 55 S CB 0.515 63.733 63.200 0.029 0.000 0.935 55 S HN 0.523 nan 8.310 nan 0.000 0.551 56 L N 1.810 123.046 121.223 0.021 0.000 2.042 56 L HA -0.061 4.278 4.340 -0.002 0.000 0.210 56 L C 2.989 179.866 176.870 0.012 0.000 1.076 56 L CA 2.180 57.023 54.840 0.006 0.000 0.749 56 L CB -1.803 40.254 42.059 -0.003 0.000 0.893 56 L HN 1.008 nan 8.230 nan 0.000 0.432 57 S N -0.829 114.883 115.700 0.019 0.000 2.368 57 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 57 S C 1.880 176.499 174.600 0.032 0.000 1.030 57 S CA 1.400 59.616 58.200 0.027 0.000 0.999 57 S CB -0.118 63.097 63.200 0.024 0.000 0.844 57 S HN 0.556 nan 8.310 nan 0.000 0.459 58 E N 0.480 120.699 120.200 0.033 0.000 2.077 58 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 58 E C 2.518 179.137 176.600 0.030 0.000 0.989 58 E CA 1.009 57.434 56.400 0.042 0.000 0.800 58 E CB -0.134 29.604 29.700 0.064 0.000 0.746 58 E HN 0.505 nan 8.360 nan 0.000 0.452 59 R N 0.911 121.421 120.500 0.017 0.000 2.081 59 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 59 R C 2.236 178.537 176.300 0.002 0.000 1.131 59 R CA 1.348 57.442 56.100 -0.011 0.000 0.960 59 R CB -0.154 30.122 30.300 -0.040 0.000 0.856 59 R HN 0.210 nan 8.270 nan 0.000 0.436 60 E N 0.625 120.848 120.200 0.038 0.000 2.085 60 E HA -0.248 4.102 4.350 -0.002 0.000 0.194 60 E C 2.144 178.790 176.600 0.076 0.000 0.994 60 E CA 1.279 57.759 56.400 0.134 0.000 0.801 60 E CB 0.005 29.800 29.700 0.158 0.000 0.743 60 E HN 0.378 nan 8.360 nan 0.000 0.453 61 Q N 0.162 119.974 119.800 0.021 0.000 2.061 61 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 61 Q C 2.379 178.347 176.000 -0.053 0.000 0.984 61 Q CA 1.626 57.411 55.803 -0.030 0.000 0.846 61 Q CB -0.116 28.619 28.738 -0.006 0.000 0.902 61 Q HN 0.162 nan 8.270 nan 0.000 0.421 62 V N 1.131 121.031 119.914 -0.024 0.000 2.295 62 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 62 V C 2.247 178.345 176.094 0.007 0.000 1.049 62 V CA 1.651 63.936 62.300 -0.025 0.000 1.024 62 V CB -0.612 31.192 31.823 -0.033 0.000 0.648 62 V HN 0.353 nan 8.190 nan 0.000 0.447 63 L N -0.182 121.060 121.223 0.032 0.000 2.013 63 L HA -0.281 4.058 4.340 -0.002 0.000 0.212 63 L C 2.615 179.573 176.870 0.148 0.000 1.073 63 L CA 2.353 57.290 54.840 0.161 0.000 0.753 63 L CB -0.668 41.452 42.059 0.100 0.000 0.890 63 L HN 0.447 nan 8.230 nan 0.000 0.432 64 E N 0.678 120.692 120.200 -0.309 0.000 2.058 64 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 64 E C 2.311 178.758 176.600 -0.256 0.000 0.997 64 E CA 1.417 57.412 56.400 -0.675 0.000 0.801 64 E CB -0.062 29.146 29.700 -0.821 0.000 0.746 64 E HN 0.439 nan 8.360 nan 0.000 0.450 65 I N 0.436 120.917 120.570 -0.149 0.000 2.226 65 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 65 I C 2.342 178.425 176.117 -0.058 0.000 1.100 65 I CA 0.685 61.931 61.300 -0.090 0.000 1.374 65 I CB -0.112 37.849 38.000 -0.066 0.000 1.057 65 I HN 0.102 nan 8.210 nan 0.000 0.413 66 V N 1.047 120.953 119.914 -0.013 0.000 2.407 66 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 66 V C 2.704 178.744 176.094 -0.091 0.000 1.055 66 V CA 1.886 64.181 62.300 -0.008 0.000 1.049 66 V CB -0.995 30.876 31.823 0.080 0.000 0.662 66 V HN 0.484 nan 8.190 nan 0.000 0.455 67 A N -0.248 122.505 122.820 -0.113 0.000 1.902 67 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 67 A C 2.170 179.677 177.584 -0.128 0.000 1.181 67 A CA 1.859 53.767 52.037 -0.215 0.000 0.623 67 A CB -0.490 18.438 19.000 -0.120 0.000 0.818 67 A HN 0.606 nan 8.150 nan 0.000 0.443 68 E N -0.461 119.682 120.200 -0.095 0.000 2.085 68 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 68 E C 1.943 178.506 176.600 -0.062 0.000 0.994 68 E CA 1.317 57.675 56.400 -0.071 0.000 0.801 68 E CB -0.077 29.582 29.700 -0.068 0.000 0.743 68 E HN 0.542 nan 8.360 nan 0.000 0.453 69 E N -0.658 119.504 120.200 -0.063 0.000 2.158 69 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 69 E C 1.291 177.861 176.600 -0.051 0.000 0.982 69 E CA 0.932 57.304 56.400 -0.047 0.000 0.823 69 E CB 0.435 30.114 29.700 -0.036 0.000 0.766 69 E HN 0.222 nan 8.360 nan 0.000 0.468 70 A N 0.363 123.136 122.820 -0.079 0.000 2.548 70 A HA 0.101 4.420 4.320 -0.002 0.000 0.236 70 A C 0.872 178.392 177.584 -0.107 0.000 1.246 70 A CA -0.355 51.634 52.037 -0.080 0.000 0.993 70 A CB 0.289 19.242 19.000 -0.078 0.000 1.209 70 A HN -0.053 nan 8.150 nan 0.000 0.570 71 K N 0.528 120.847 120.400 -0.134 0.000 2.484 71 K HA 0.282 4.601 4.320 -0.002 0.000 0.280 71 K C 1.272 177.825 176.600 -0.080 0.000 1.013 71 K CA 1.193 57.395 56.287 -0.141 0.000 1.029 71 K CB -0.035 32.386 32.500 -0.131 0.000 0.902 71 K HN 0.897 nan 8.250 nan 0.000 0.481 72 G N 3.700 112.460 108.800 -0.067 0.000 2.267 72 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.257 72 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.257 72 G C 0.783 175.668 174.900 -0.025 0.000 0.998 72 G CA 0.698 45.777 45.100 -0.035 0.000 0.620 72 G HN 0.723 nan 8.290 nan 0.000 0.529 73 K N -0.134 120.247 120.400 -0.032 0.000 2.202 73 K HA 0.429 4.748 4.320 -0.002 0.000 0.201 73 K C 1.320 177.913 176.600 -0.012 0.000 1.051 73 K CA 1.303 57.578 56.287 -0.019 0.000 0.977 73 K CB 0.384 32.870 32.500 -0.022 0.000 0.792 73 K HN 0.745 nan 8.250 nan 0.000 0.469 74 I N -2.179 118.379 120.570 -0.019 0.000 3.191 74 I HA 0.390 4.560 4.170 -0.002 0.000 0.313 74 I C -1.099 175.013 176.117 -0.008 0.000 1.193 74 I CA -1.482 59.817 61.300 -0.002 0.000 0.968 74 I CB 1.613 39.617 38.000 0.006 0.000 1.262 74 I HN -0.346 nan 8.210 nan 0.000 0.456 75 K N 2.668 123.082 120.400 0.023 0.000 2.326 75 K HA 0.538 4.857 4.320 -0.002 0.000 0.275 75 K C -0.982 175.633 176.600 0.025 0.000 1.018 75 K CA -0.164 56.145 56.287 0.037 0.000 0.962 75 K CB 1.032 33.583 32.500 0.084 0.000 0.953 75 K HN 0.545 nan 8.250 nan 0.000 0.475 76 L N 4.608 125.840 121.223 0.014 0.000 2.376 76 L HA 0.494 4.833 4.340 -0.002 0.000 0.275 76 L C -0.328 176.701 176.870 0.266 0.000 0.987 76 L CA -0.600 54.253 54.840 0.022 0.000 0.828 76 L CB 1.216 43.030 42.059 -0.408 0.000 1.249 76 L HN 0.406 nan 8.230 nan 0.000 0.409 77 I N 2.742 123.487 120.570 0.292 0.000 2.406 77 I HA 0.550 4.719 4.170 -0.002 0.000 0.290 77 I C 0.171 176.318 176.117 0.050 0.000 0.999 77 I CA -0.500 60.931 61.300 0.219 0.000 1.124 77 I CB 2.113 40.219 38.000 0.176 0.000 1.289 77 I HN 0.609 nan 8.210 nan 0.000 0.441 78 A N 4.485 127.232 122.820 -0.122 0.000 2.253 78 A HA 0.356 4.675 4.320 -0.002 0.000 0.316 78 A C -0.597 176.765 177.584 -0.370 0.000 1.327 78 A CA -0.363 51.393 52.037 -0.468 0.000 0.917 78 A CB -0.184 18.327 19.000 -0.815 0.000 1.162 78 A HN 0.769 nan 8.150 nan 0.000 0.535 79 H N 2.725 121.465 119.070 -0.550 0.000 2.944 79 H HA 0.321 4.876 4.556 -0.001 0.000 0.278 79 H C 0.693 175.889 175.328 -0.220 0.000 1.083 79 H CA 0.543 56.359 56.048 -0.386 0.000 1.479 79 H CB 0.923 30.415 29.762 -0.450 0.000 1.486 79 H HN 0.490 nan 8.280 nan 0.000 0.493 80 V N 2.405 121.961 119.914 -0.596 0.000 3.578 80 V HA 0.472 4.591 4.120 -0.002 0.000 0.290 80 V C 1.080 176.915 176.094 -0.432 0.000 1.376 80 V CA 0.144 62.181 62.300 -0.437 0.000 1.083 80 V CB -0.106 31.549 31.823 -0.281 0.000 0.911 80 V HN 0.755 nan 8.190 nan 0.000 0.433 81 G N -0.023 108.341 108.800 -0.727 0.000 2.378 81 G HA2 0.444 4.403 3.960 -0.002 0.000 0.255 81 G HA3 0.444 4.403 3.960 -0.002 0.000 0.255 81 G C -0.297 174.699 174.900 0.159 0.000 1.270 81 G CA 0.284 45.291 45.100 -0.154 0.000 0.876 81 G HN 0.528 nan 8.290 nan 0.000 0.521 82 C N 0.990 120.391 119.300 0.167 0.000 3.028 82 C HA 0.412 4.871 4.460 -0.002 0.000 0.338 82 C C 1.804 176.803 174.990 0.015 0.000 1.366 82 C CA -0.558 58.571 59.018 0.183 0.000 1.610 82 C CB 1.456 29.251 27.740 0.091 0.000 2.063 82 C HN 0.537 nan 8.230 nan 0.000 0.463 83 V N 1.031 120.833 119.914 -0.188 0.000 2.358 83 V HA -0.090 4.029 4.120 -0.002 0.000 0.246 83 V C 1.347 177.372 176.094 -0.116 0.000 1.047 83 V CA 1.962 64.097 62.300 -0.275 0.000 1.035 83 V CB -0.511 31.136 31.823 -0.293 0.000 0.658 83 V HN 0.872 nan 8.190 nan 0.000 0.452 84 S N -0.142 115.534 115.700 -0.039 0.000 2.531 84 S HA 0.037 4.506 4.470 -0.002 0.000 0.279 84 S C 1.395 176.008 174.600 0.021 0.000 1.305 84 S CA 0.170 58.357 58.200 -0.023 0.000 1.058 84 S CB 1.141 64.329 63.200 -0.019 0.000 0.899 84 S HN 0.506 nan 8.310 nan 0.000 0.493 85 T N 5.364 119.921 114.554 0.004 0.000 2.708 85 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 85 T C 2.116 176.738 174.700 -0.129 0.000 1.037 85 T CA 1.554 63.611 62.100 -0.070 0.000 1.146 85 T CB -0.603 68.219 68.868 -0.076 0.000 0.865 85 T HN 0.797 nan 8.240 nan 0.000 0.435 86 A N 1.544 124.310 122.820 -0.089 0.000 1.933 86 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 86 A C 2.211 179.748 177.584 -0.078 0.000 1.175 86 A CA 1.494 53.481 52.037 -0.084 0.000 0.628 86 A CB -0.507 18.455 19.000 -0.064 0.000 0.814 86 A HN 0.575 nan 8.150 nan 0.000 0.444 87 E N 0.068 120.232 120.200 -0.060 0.000 2.077 87 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 87 E C 2.280 178.833 176.600 -0.078 0.000 0.989 87 E CA 1.374 57.743 56.400 -0.051 0.000 0.800 87 E CB -0.164 29.523 29.700 -0.021 0.000 0.746 87 E HN 0.621 nan 8.360 nan 0.000 0.452 88 S N 1.185 116.826 115.700 -0.099 0.000 2.382 88 S HA -0.195 4.274 4.470 -0.002 0.000 0.228 88 S C 1.943 176.439 174.600 -0.174 0.000 1.027 88 S CA 0.981 59.090 58.200 -0.151 0.000 0.991 88 S CB -0.188 62.884 63.200 -0.213 0.000 0.823 88 S HN 0.262 nan 8.310 nan 0.000 0.469 89 Q N 0.916 120.615 119.800 -0.167 0.000 2.084 89 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 89 Q C 2.457 178.381 176.000 -0.126 0.000 0.978 89 Q CA 1.314 57.028 55.803 -0.148 0.000 0.844 89 Q CB -0.215 28.444 28.738 -0.132 0.000 0.898 89 Q HN 0.619 nan 8.270 nan 0.000 0.426 90 Q N 0.751 120.485 119.800 -0.110 0.000 2.061 90 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 90 Q C 2.041 177.965 176.000 -0.127 0.000 0.984 90 Q CA 1.262 57.004 55.803 -0.101 0.000 0.846 90 Q CB -0.086 28.607 28.738 -0.076 0.000 0.902 90 Q HN 0.401 nan 8.270 nan 0.000 0.421 91 L N 0.144 121.286 121.223 -0.135 0.000 2.093 91 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 91 L C 2.614 179.361 176.870 -0.205 0.000 1.085 91 L CA 0.803 55.543 54.840 -0.166 0.000 0.755 91 L CB -0.637 41.320 42.059 -0.170 0.000 0.904 91 L HN 0.307 nan 8.230 nan 0.000 0.435 92 A N 0.334 123.045 122.820 -0.183 0.000 1.877 92 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 92 A C 2.577 180.063 177.584 -0.163 0.000 1.186 92 A CA 1.812 53.748 52.037 -0.168 0.000 0.620 92 A CB -0.747 18.170 19.000 -0.139 0.000 0.822 92 A HN 0.385 nan 8.150 nan 0.000 0.443 93 A N -0.482 122.246 122.820 -0.153 0.000 1.883 93 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 93 A C 2.461 179.904 177.584 -0.234 0.000 1.186 93 A CA 2.253 54.198 52.037 -0.152 0.000 0.624 93 A CB -1.024 17.901 19.000 -0.125 0.000 0.822 93 A HN 0.472 nan 8.150 nan 0.000 0.444 94 S N -0.095 115.423 115.700 -0.303 0.000 2.359 94 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 94 S C 2.322 176.466 174.600 -0.761 0.000 1.035 94 S CA 1.355 59.210 58.200 -0.576 0.000 1.018 94 S CB -0.584 62.338 63.200 -0.464 0.000 0.876 94 S HN 0.843 nan 8.310 nan 0.000 0.448 95 A N 1.684 124.243 122.820 -0.435 0.000 1.940 95 A HA -0.197 4.123 4.320 -0.002 0.000 0.219 95 A C 2.004 179.552 177.584 -0.060 0.000 1.176 95 A CA 2.172 54.036 52.037 -0.288 0.000 0.631 95 A CB -0.572 18.211 19.000 -0.361 0.000 0.814 95 A HN 0.405 nan 8.150 nan 0.000 0.446 96 K N 0.115 120.452 120.400 -0.106 0.000 2.026 96 K HA -0.105 4.215 4.320 -0.002 0.000 0.208 96 K C 2.129 178.709 176.600 -0.034 0.000 1.048 96 K CA 1.763 58.031 56.287 -0.032 0.000 0.929 96 K CB -0.356 32.114 32.500 -0.050 0.000 0.713 96 K HN 0.451 nan 8.250 nan 0.000 0.439 97 R N -0.862 119.548 120.500 -0.150 0.000 2.091 97 R HA -0.152 4.188 4.340 -0.002 0.000 0.238 97 R C 1.835 178.167 176.300 0.053 0.000 1.136 97 R CA 1.690 57.723 56.100 -0.111 0.000 0.959 97 R CB -0.444 29.722 30.300 -0.224 0.000 0.856 97 R HN 0.318 nan 8.270 nan 0.000 0.437 98 Y N -0.517 119.854 120.300 0.118 0.000 2.529 98 Y HA 0.204 4.753 4.550 -0.002 0.000 0.290 98 Y C 1.566 177.546 175.900 0.132 0.000 1.177 98 Y CA 0.243 58.434 58.100 0.153 0.000 1.305 98 Y CB -0.309 38.312 38.460 0.269 0.000 1.047 98 Y HN 0.299 nan 8.280 nan 0.000 0.522 99 G N -0.712 108.235 108.800 0.244 0.000 2.132 99 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.228 99 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.228 99 G C -0.053 174.899 174.900 0.086 0.000 1.000 99 G CA -0.506 44.669 45.100 0.124 0.000 0.693 99 G HN 0.159 nan 8.290 nan 0.000 0.515 100 F N 0.743 120.727 119.950 0.057 0.000 2.539 100 F HA 0.282 4.807 4.527 -0.002 0.000 0.340 100 F C 1.688 177.511 175.800 0.038 0.000 1.185 100 F CA 0.442 58.468 58.000 0.044 0.000 1.333 100 F CB 0.556 39.575 39.000 0.032 0.000 1.152 100 F HN 0.046 nan 8.300 nan 0.000 0.602 101 D N 0.811 121.317 120.400 0.177 0.000 2.249 101 D HA 0.198 4.837 4.640 -0.002 0.000 0.205 101 D C 0.237 176.635 176.300 0.163 0.000 0.962 101 D CA 0.842 54.923 54.000 0.135 0.000 0.860 101 D CB 0.340 41.200 40.800 0.099 0.000 0.955 101 D HN 0.397 nan 8.370 nan 0.000 0.505 102 A N 0.216 123.158 122.820 0.204 0.000 2.612 102 A HA 0.528 4.847 4.320 -0.002 0.000 0.293 102 A C -0.690 176.969 177.584 0.125 0.000 1.075 102 A CA -0.721 51.415 52.037 0.164 0.000 0.680 102 A CB 1.350 20.457 19.000 0.179 0.000 1.279 102 A HN -0.064 nan 8.150 nan 0.000 0.411 103 V N -1.486 118.476 119.914 0.081 0.000 3.096 103 V HA 1.004 5.123 4.120 -0.002 0.000 0.319 103 V C 0.052 176.202 176.094 0.092 0.000 1.103 103 V CA -0.312 61.999 62.300 0.017 0.000 1.016 103 V CB 1.553 33.360 31.823 -0.026 0.000 1.090 103 V HN 1.682 nan 8.190 nan 0.000 0.449 104 S N 0.078 115.831 115.700 0.089 0.000 2.537 104 S HA 0.849 5.318 4.470 -0.002 0.000 0.271 104 S C -0.992 173.785 174.600 0.295 0.000 1.148 104 S CA 0.090 58.452 58.200 0.269 0.000 0.868 104 S CB 1.571 64.999 63.200 0.380 0.000 1.115 104 S HN 2.214 nan 8.310 nan 0.000 0.461 105 A N 2.679 125.789 122.820 0.483 0.000 2.437 105 A HA 0.692 5.011 4.320 -0.002 0.000 0.293 105 A C -0.418 177.574 177.584 0.679 0.000 1.038 105 A CA -0.532 51.776 52.037 0.453 0.000 0.708 105 A CB 1.337 20.413 19.000 0.125 0.000 1.251 105 A HN 1.173 nan 8.150 nan 0.000 0.409 106 V N 2.899 123.303 119.914 0.816 0.000 2.872 106 V HA 0.355 4.474 4.120 -0.002 0.000 0.307 106 V C 1.117 177.429 176.094 0.365 0.000 1.072 106 V CA 0.890 63.442 62.300 0.420 0.000 1.148 106 V CB 1.112 33.094 31.823 0.266 0.000 0.954 106 V HN 1.326 nan 8.190 nan 0.000 0.490 107 T N 6.724 121.453 114.554 0.292 0.000 2.867 107 T HA 0.214 4.563 4.350 -0.002 0.000 0.297 107 T C -2.347 172.525 174.700 0.287 0.000 0.989 107 T CA -1.025 61.263 62.100 0.314 0.000 1.159 107 T CB 0.614 69.600 68.868 0.197 0.000 0.928 107 T HN 0.710 nan 8.240 nan 0.000 0.538 108 P HA 0.191 nan 4.420 nan 0.000 0.268 108 P C -0.457 177.023 177.300 0.300 0.000 1.204 108 P CA -0.273 62.817 63.100 -0.016 0.000 0.768 108 P CB 0.182 31.540 31.700 -0.569 0.000 0.842 109 F N 1.379 121.438 119.950 0.182 0.000 2.697 109 F HA 0.535 5.061 4.527 -0.001 0.000 0.386 109 F C 1.513 177.376 175.800 0.106 0.000 1.154 109 F CA -1.282 56.779 58.000 0.103 0.000 1.108 109 F CB -0.148 38.835 39.000 -0.028 0.000 1.429 109 F HN 0.403 nan 8.300 nan 0.000 0.509 110 Y N -1.011 119.386 120.300 0.161 0.000 2.728 110 Y HA -0.390 4.159 4.550 -0.001 0.000 0.481 110 Y C -0.435 175.275 175.900 -0.316 0.000 1.108 110 Y CA 1.642 59.660 58.100 -0.138 0.000 2.921 110 Y CB -1.710 36.556 38.460 -0.324 0.000 1.016 110 Y HN 0.549 nan 8.280 nan 0.000 0.580 111 Y N 3.703 123.939 120.300 -0.106 0.000 2.309 111 Y HA 0.391 4.940 4.550 -0.002 0.000 0.327 111 Y C -1.975 173.459 175.900 -0.776 0.000 1.172 111 Y CA -2.334 55.477 58.100 -0.482 0.000 1.280 111 Y CB -0.088 37.978 38.460 -0.656 0.000 1.234 111 Y HN -0.026 nan 8.280 nan 0.000 0.512 112 P HA 0.100 nan 4.420 nan 0.000 0.276 112 P C -1.143 175.919 177.300 -0.397 0.000 1.264 112 P CA 0.214 63.150 63.100 -0.273 0.000 0.769 112 P CB 0.090 31.715 31.700 -0.124 0.000 0.840 113 F N 0.593 120.572 119.950 0.048 0.000 2.507 113 F HA 0.410 4.935 4.527 -0.002 0.000 0.327 113 F C 1.300 177.123 175.800 0.039 0.000 1.068 113 F CA -0.693 57.258 58.000 -0.081 0.000 0.965 113 F CB 1.055 39.811 39.000 -0.406 0.000 1.192 113 F HN 0.182 nan 8.300 nan 0.000 0.476 114 S N 1.469 117.306 115.700 0.227 0.000 2.608 114 S HA 0.118 4.587 4.470 -0.002 0.000 0.261 114 S C 0.846 175.667 174.600 0.369 0.000 1.314 114 S CA -0.399 57.949 58.200 0.246 0.000 0.992 114 S CB 0.300 63.600 63.200 0.166 0.000 0.935 114 S HN 0.598 nan 8.310 nan 0.000 0.564 115 F N 0.871 120.969 119.950 0.246 0.000 2.146 115 F HA -0.002 4.524 4.527 -0.001 0.000 0.298 115 F C 2.447 178.377 175.800 0.217 0.000 1.096 115 F CA 1.971 60.132 58.000 0.269 0.000 1.275 115 F CB -0.531 38.559 39.000 0.149 0.000 1.008 115 F HN 0.908 nan 8.300 nan 0.000 0.480 116 E N 0.096 120.331 120.200 0.058 0.000 2.110 116 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 116 E C 2.026 178.570 176.600 -0.092 0.000 0.988 116 E CA 1.524 57.881 56.400 -0.072 0.000 0.804 116 E CB -0.125 29.595 29.700 0.034 0.000 0.745 116 E HN 0.601 nan 8.360 nan 0.000 0.458 117 E N -0.860 119.310 120.200 -0.050 0.000 2.106 117 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 117 E C 1.924 178.391 176.600 -0.221 0.000 0.984 117 E CA 1.000 57.321 56.400 -0.132 0.000 0.806 117 E CB -0.110 29.523 29.700 -0.112 0.000 0.750 117 E HN 0.433 nan 8.360 nan 0.000 0.458 118 H N -0.424 118.598 119.070 -0.081 0.000 2.319 118 H HA -0.145 4.411 4.556 -0.001 0.000 0.299 118 H C 2.265 177.604 175.328 0.018 0.000 1.092 118 H CA 1.659 57.685 56.048 -0.037 0.000 1.302 118 H CB -0.172 29.626 29.762 0.060 0.000 1.373 118 H HN 0.195 nan 8.280 nan 0.000 0.497 119 C N 0.528 119.777 119.300 -0.086 0.000 2.432 119 C HA -0.134 4.325 4.460 -0.002 0.000 0.277 119 C C 2.309 177.311 174.990 0.021 0.000 1.249 119 C CA 0.946 59.917 59.018 -0.079 0.000 1.725 119 C CB -0.465 27.110 27.740 -0.276 0.000 2.028 119 C HN 0.633 nan 8.230 nan 0.000 0.477 120 D N -0.530 119.853 120.400 -0.029 0.000 2.149 120 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 120 D C 1.716 178.002 176.300 -0.024 0.000 0.990 120 D CA 1.642 55.625 54.000 -0.029 0.000 0.839 120 D CB -0.687 40.080 40.800 -0.054 0.000 0.948 120 D HN 0.682 nan 8.370 nan 0.000 0.460 121 H N -0.553 118.424 119.070 -0.156 0.000 2.290 121 H HA -0.183 4.372 4.556 -0.002 0.000 0.298 121 H C 1.802 177.004 175.328 -0.210 0.000 1.087 121 H CA 1.776 57.678 56.048 -0.244 0.000 1.291 121 H CB -0.342 29.194 29.762 -0.376 0.000 1.369 121 H HN 0.137 nan 8.280 nan 0.000 0.492 122 Y N 0.434 120.742 120.300 0.013 0.000 2.224 122 Y HA -0.138 4.411 4.550 -0.001 0.000 0.289 122 Y C 2.801 178.655 175.900 -0.077 0.000 1.146 122 Y CA 1.561 59.641 58.100 -0.034 0.000 1.182 122 Y CB -0.162 38.318 38.460 0.034 0.000 0.983 122 Y HN 0.164 nan 8.280 nan 0.000 0.524 123 R N -0.478 120.063 120.500 0.068 0.000 2.075 123 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 123 R C 2.529 178.806 176.300 -0.038 0.000 1.126 123 R CA 1.083 57.190 56.100 0.012 0.000 0.963 123 R CB -0.636 29.666 30.300 0.004 0.000 0.858 123 R HN 0.314 nan 8.270 nan 0.000 0.435 124 A N 1.209 123.981 122.820 -0.080 0.000 1.902 124 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 124 A C 2.128 179.632 177.584 -0.134 0.000 1.181 124 A CA 1.312 53.283 52.037 -0.110 0.000 0.623 124 A CB -0.444 18.472 19.000 -0.139 0.000 0.818 124 A HN 0.188 nan 8.150 nan 0.000 0.443 125 I N -0.630 119.827 120.570 -0.189 0.000 2.353 125 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 125 I C 2.169 178.232 176.117 -0.090 0.000 1.119 125 I CA 0.873 62.063 61.300 -0.184 0.000 1.417 125 I CB -0.251 37.585 38.000 -0.273 0.000 1.078 125 I HN 0.263 nan 8.210 nan 0.000 0.421 126 I N 0.637 121.182 120.570 -0.043 0.000 2.264 126 I HA -0.328 3.842 4.170 -0.002 0.000 0.248 126 I C 2.333 178.437 176.117 -0.021 0.000 1.111 126 I CA 1.409 62.702 61.300 -0.012 0.000 1.382 126 I CB -0.411 37.592 38.000 0.004 0.000 1.060 126 I HN 0.296 nan 8.210 nan 0.000 0.418 127 D N 0.483 120.863 120.400 -0.033 0.000 2.117 127 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 127 D C 2.206 178.484 176.300 -0.037 0.000 0.987 127 D CA 1.418 55.400 54.000 -0.029 0.000 0.829 127 D CB 0.156 40.935 40.800 -0.035 0.000 0.961 127 D HN 0.187 nan 8.370 nan 0.000 0.460 128 S N -0.289 115.376 115.700 -0.058 0.000 2.453 128 S HA 0.041 4.510 4.470 -0.002 0.000 0.231 128 S C 1.947 176.509 174.600 -0.062 0.000 1.005 128 S CA 0.685 58.845 58.200 -0.067 0.000 0.949 128 S CB 0.088 63.233 63.200 -0.092 0.000 0.774 128 S HN 0.410 nan 8.310 nan 0.000 0.510 129 A N 1.089 123.879 122.820 -0.050 0.000 2.119 129 A HA 0.064 4.383 4.320 -0.002 0.000 0.217 129 A C 0.848 178.425 177.584 -0.011 0.000 1.153 129 A CA 0.878 52.894 52.037 -0.035 0.000 0.692 129 A CB -0.391 18.600 19.000 -0.016 0.000 0.799 129 A HN 0.391 nan 8.150 nan 0.000 0.458 130 D N -3.101 117.295 120.400 -0.006 0.000 2.705 130 D HA -0.088 4.551 4.640 -0.002 0.000 0.240 130 D C 0.922 177.236 176.300 0.024 0.000 1.137 130 D CA 1.859 55.861 54.000 0.004 0.000 0.677 130 D CB -1.438 39.357 40.800 -0.010 0.000 1.049 130 D HN 1.335 nan 8.370 nan 0.000 0.427 131 G N -1.340 107.486 108.800 0.042 0.000 2.232 131 G HA2 -0.269 3.691 3.960 -0.002 0.000 0.226 131 G HA3 -0.269 3.691 3.960 -0.002 0.000 0.226 131 G C 0.150 175.098 174.900 0.081 0.000 0.996 131 G CA -0.014 45.125 45.100 0.065 0.000 0.626 131 G HN 0.518 nan 8.290 nan 0.000 0.509 132 L N 3.776 125.040 121.223 0.068 0.000 2.455 132 L HA 0.414 4.753 4.340 -0.002 0.000 0.272 132 L C -1.177 175.751 176.870 0.096 0.000 1.174 132 L CA -1.561 53.330 54.840 0.085 0.000 0.869 132 L CB 0.189 42.292 42.059 0.073 0.000 1.130 132 L HN 0.083 nan 8.230 nan 0.000 0.474 133 P HA 0.137 nan 4.420 nan 0.000 0.272 133 P C -0.714 176.656 177.300 0.116 0.000 1.223 133 P CA -0.625 62.553 63.100 0.131 0.000 0.784 133 P CB 0.732 32.530 31.700 0.163 0.000 0.923 134 M N 2.970 122.631 119.600 0.101 0.000 2.300 134 M HA 0.305 4.784 4.480 -0.002 0.000 0.348 134 M C -1.406 174.973 176.300 0.131 0.000 1.151 134 M CA -0.531 54.840 55.300 0.119 0.000 1.046 134 M CB 0.950 33.618 32.600 0.114 0.000 1.647 134 M HN 0.005 nan 8.290 nan 0.000 0.451 135 V N 6.301 126.329 119.914 0.191 0.000 2.311 135 V HA 0.352 4.471 4.120 -0.002 0.000 0.275 135 V C -0.420 175.829 176.094 0.258 0.000 1.022 135 V CA -0.932 61.501 62.300 0.221 0.000 0.830 135 V CB 0.873 32.880 31.823 0.306 0.000 1.012 135 V HN 0.718 nan 8.190 nan 0.000 0.452 136 V N 5.652 125.648 119.914 0.136 0.000 2.585 136 V HA 0.087 4.206 4.120 -0.002 0.000 0.296 136 V C -0.264 175.995 176.094 0.274 0.000 1.035 136 V CA -0.093 62.269 62.300 0.103 0.000 1.084 136 V CB 0.500 32.185 31.823 -0.229 0.000 0.953 136 V HN 0.735 nan 8.190 nan 0.000 0.483 137 Y N 6.255 126.706 120.300 0.252 0.000 2.356 137 Y HA 0.389 4.938 4.550 -0.002 0.000 0.334 137 Y C -0.068 175.934 175.900 0.170 0.000 0.958 137 Y CA -1.872 56.350 58.100 0.204 0.000 1.196 137 Y CB 0.969 39.603 38.460 0.291 0.000 1.137 137 Y HN 0.740 nan 8.280 nan 0.000 0.485 138 N N 7.398 126.279 118.700 0.301 0.000 2.446 138 N HA 0.379 5.118 4.740 -0.002 0.000 0.265 138 N C -1.405 174.121 175.510 0.027 0.000 0.975 138 N CA -0.239 52.865 53.050 0.089 0.000 0.928 138 N CB 0.753 39.284 38.487 0.073 0.000 1.160 138 N HN 0.845 nan 8.380 nan 0.000 0.495 139 I N 6.137 126.645 120.570 -0.102 0.000 2.917 139 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 139 I C -2.072 174.007 176.117 -0.064 0.000 1.510 139 I CA -2.144 59.096 61.300 -0.100 0.000 0.858 139 I CB 1.329 39.221 38.000 -0.181 0.000 1.862 139 I HN 0.427 nan 8.210 nan 0.000 0.615 140 P HA -0.238 nan 4.420 nan 0.000 0.216 140 P C 1.623 178.925 177.300 0.004 0.000 1.154 140 P CA 1.980 65.081 63.100 0.002 0.000 0.865 140 P CB 0.148 31.864 31.700 0.026 0.000 0.789 141 A N -0.579 122.266 122.820 0.042 0.000 1.892 141 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 141 A C 2.242 179.824 177.584 -0.003 0.000 1.188 141 A CA 1.872 53.939 52.037 0.050 0.000 0.631 141 A CB -1.518 17.565 19.000 0.138 0.000 0.822 141 A HN 0.165 nan 8.150 nan 0.000 0.447 142 L N -0.555 120.646 121.223 -0.037 0.000 2.354 142 L HA -0.009 4.330 4.340 -0.002 0.000 0.212 142 L C 2.747 179.500 176.870 -0.196 0.000 1.091 142 L CA 1.179 55.954 54.840 -0.108 0.000 0.828 142 L CB -0.314 41.679 42.059 -0.110 0.000 0.973 142 L HN 0.599 nan 8.230 nan 0.000 0.461 143 S N -0.331 115.273 115.700 -0.159 0.000 2.446 143 S HA 0.032 4.501 4.470 -0.002 0.000 0.225 143 S C 1.726 176.310 174.600 -0.026 0.000 1.016 143 S CA 0.740 58.864 58.200 -0.126 0.000 0.943 143 S CB 0.211 63.377 63.200 -0.056 0.000 0.786 143 S HN 0.497 nan 8.310 nan 0.000 0.508 144 G N 0.376 109.156 108.800 -0.033 0.000 2.189 144 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.267 144 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.267 144 G C 0.074 174.981 174.900 0.011 0.000 0.975 144 G CA 0.316 45.406 45.100 -0.017 0.000 0.644 144 G HN 0.827 nan 8.290 nan 0.000 0.537 145 V N 0.842 120.773 119.914 0.028 0.000 2.385 145 V HA 0.431 4.550 4.120 -0.002 0.000 0.269 145 V C 0.431 176.529 176.094 0.007 0.000 1.043 145 V CA -0.150 62.172 62.300 0.036 0.000 0.906 145 V CB 1.440 33.285 31.823 0.037 0.000 0.995 145 V HN 0.306 nan 8.190 nan 0.000 0.467 146 K N 6.272 126.677 120.400 0.009 0.000 2.432 146 K HA 0.499 4.818 4.320 -0.002 0.000 0.226 146 K C -0.856 175.737 176.600 -0.012 0.000 1.057 146 K CA -0.325 55.962 56.287 -0.000 0.000 1.034 146 K CB 0.898 33.399 32.500 0.002 0.000 1.561 146 K HN 0.531 nan 8.250 nan 0.000 0.492 147 L N 1.990 123.199 121.223 -0.024 0.000 2.397 147 L HA 0.157 4.496 4.340 -0.002 0.000 0.271 147 L C 1.237 178.064 176.870 -0.071 0.000 1.148 147 L CA -0.303 54.506 54.840 -0.051 0.000 0.825 147 L CB 0.635 42.675 42.059 -0.031 0.000 1.117 147 L HN 0.553 nan 8.230 nan 0.000 0.456 148 T N -0.585 113.897 114.554 -0.120 0.000 2.788 148 T HA 0.132 4.481 4.350 -0.002 0.000 0.287 148 T C 0.948 175.579 174.700 -0.114 0.000 1.007 148 T CA -0.690 61.343 62.100 -0.111 0.000 1.005 148 T CB 0.952 69.742 68.868 -0.131 0.000 1.012 148 T HN 0.473 nan 8.240 nan 0.000 0.530 149 L N 0.632 121.798 121.223 -0.096 0.000 2.017 149 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 149 L C 2.113 178.935 176.870 -0.080 0.000 1.073 149 L CA 1.962 56.750 54.840 -0.086 0.000 0.745 149 L CB -1.130 40.867 42.059 -0.105 0.000 0.894 149 L HN 0.720 nan 8.230 nan 0.000 0.432 150 D N -0.757 119.581 120.400 -0.102 0.000 2.149 150 D HA -0.231 4.409 4.640 -0.002 0.000 0.198 150 D C 2.155 178.363 176.300 -0.152 0.000 0.990 150 D CA 1.449 55.388 54.000 -0.101 0.000 0.839 150 D CB -0.069 40.668 40.800 -0.106 0.000 0.948 150 D HN 0.569 nan 8.370 nan 0.000 0.460 151 Q N -0.009 119.607 119.800 -0.307 0.000 2.079 151 Q HA -0.041 4.298 4.340 -0.002 0.000 0.200 151 Q C 2.517 178.465 176.000 -0.088 0.000 0.974 151 Q CA 0.613 56.065 55.803 -0.585 0.000 0.840 151 Q CB 0.050 28.191 28.738 -0.995 0.000 0.898 151 Q HN 0.331 nan 8.270 nan 0.000 0.430 152 I N 1.181 121.721 120.570 -0.050 0.000 2.226 152 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 152 I C 1.771 177.908 176.117 0.033 0.000 1.100 152 I CA 0.734 62.041 61.300 0.012 0.000 1.374 152 I CB -0.308 37.685 38.000 -0.011 0.000 1.057 152 I HN 0.227 nan 8.210 nan 0.000 0.413 153 N N 0.433 119.173 118.700 0.067 0.000 2.104 153 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 153 N C 1.860 177.440 175.510 0.117 0.000 1.024 153 N CA 1.888 55.035 53.050 0.162 0.000 0.853 153 N CB -0.643 37.927 38.487 0.139 0.000 1.008 153 N HN 0.317 nan 8.380 nan 0.000 0.424 154 T N 1.874 116.507 114.554 0.131 0.000 2.777 154 T HA 0.031 4.380 4.350 -0.002 0.000 0.266 154 T C 2.135 176.922 174.700 0.146 0.000 1.040 154 T CA 0.487 62.698 62.100 0.185 0.000 1.141 154 T CB -0.196 68.874 68.868 0.337 0.000 0.868 154 T HN 0.124 nan 8.240 nan 0.000 0.444 155 L N 1.440 122.759 121.223 0.160 0.000 2.017 155 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 155 L C 2.718 179.520 176.870 -0.112 0.000 1.073 155 L CA 1.326 56.166 54.840 -0.001 0.000 0.745 155 L CB -0.718 41.309 42.059 -0.054 0.000 0.894 155 L HN 0.268 nan 8.230 nan 0.000 0.432 156 V N -3.758 116.071 119.914 -0.142 0.000 3.305 156 V HA -0.079 4.040 4.120 -0.002 0.000 0.269 156 V C 1.794 177.777 176.094 -0.184 0.000 1.157 156 V CA 1.528 63.689 62.300 -0.230 0.000 1.157 156 V CB -1.099 30.495 31.823 -0.382 0.000 0.772 156 V HN 0.600 nan 8.190 nan 0.000 0.498 157 T N -2.475 111.992 114.554 -0.144 0.000 3.085 157 T HA 0.424 4.773 4.350 -0.002 0.000 0.264 157 T C 0.400 175.130 174.700 0.049 0.000 1.019 157 T CA -0.370 61.610 62.100 -0.201 0.000 0.910 157 T CB -0.425 68.350 68.868 -0.155 0.000 1.059 157 T HN 0.385 nan 8.240 nan 0.000 0.542 158 L N 2.293 123.529 121.223 0.021 0.000 2.514 158 L HA 0.251 4.590 4.340 -0.002 0.000 0.280 158 L C -2.149 174.731 176.870 0.017 0.000 1.223 158 L CA -1.831 53.029 54.840 0.033 0.000 0.864 158 L CB -0.067 41.988 42.059 -0.007 0.000 1.118 158 L HN 0.003 nan 8.230 nan 0.000 0.494 159 P HA 0.067 nan 4.420 nan 0.000 0.267 159 P C 0.697 177.737 177.300 -0.433 0.000 1.209 159 P CA 0.679 63.646 63.100 -0.221 0.000 0.763 159 P CB 0.883 32.580 31.700 -0.005 0.000 0.816 160 G N 1.469 109.687 108.800 -0.971 0.000 2.218 160 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.216 160 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.216 160 G C -0.035 174.786 174.900 -0.133 0.000 0.994 160 G CA -0.289 44.562 45.100 -0.415 0.000 0.637 160 G HN 0.506 nan 8.290 nan 0.000 0.505 161 V N 1.141 120.994 119.914 -0.101 0.000 2.530 161 V HA 0.624 4.743 4.120 -0.002 0.000 0.282 161 V C 1.290 177.429 176.094 0.075 0.000 1.048 161 V CA 0.999 63.294 62.300 -0.008 0.000 0.997 161 V CB 1.462 33.251 31.823 -0.056 0.000 0.987 161 V HN 0.879 nan 8.190 nan 0.000 0.477 162 G N 2.662 111.488 108.800 0.042 0.000 4.008 162 G HA2 0.659 4.618 3.960 -0.002 0.000 0.278 162 G HA3 0.659 4.618 3.960 -0.002 0.000 0.278 162 G C -0.042 174.794 174.900 -0.108 0.000 1.021 162 G CA 0.653 45.764 45.100 0.017 0.000 0.833 162 G HN 1.138 nan 8.290 nan 0.000 0.454 163 A N -0.451 122.300 122.820 -0.114 0.000 2.599 163 A HA 0.717 5.036 4.320 -0.002 0.000 0.294 163 A C -2.111 175.438 177.584 -0.060 0.000 1.055 163 A CA -0.492 51.475 52.037 -0.118 0.000 0.683 163 A CB 1.422 20.445 19.000 0.038 0.000 1.278 163 A HN 0.681 nan 8.150 nan 0.000 0.412 167 T N 1.649 116.184 114.554 -0.033 0.000 3.579 167 T HA 0.535 4.884 4.350 -0.002 0.000 0.328 167 T C -0.573 174.017 174.700 -0.184 0.000 1.481 167 T CA 0.233 62.169 62.100 -0.273 0.000 1.144 167 T CB 0.032 68.719 68.868 -0.301 0.000 1.205 167 T HN 0.379 nan 8.240 nan 0.000 0.812 168 S N 0.860 116.581 115.700 0.036 0.000 2.548 168 S HA 0.581 5.050 4.470 -0.002 0.000 0.276 168 S C 1.084 175.893 174.600 0.349 0.000 1.129 168 S CA -0.600 57.744 58.200 0.240 0.000 0.931 168 S CB 1.488 64.761 63.200 0.123 0.000 1.068 168 S HN 0.483 nan 8.310 nan 0.000 0.480 169 G N 1.694 110.708 108.800 0.357 0.000 3.026 169 G HA2 0.099 4.058 3.960 -0.002 0.000 0.208 169 G HA3 0.099 4.058 3.960 -0.002 0.000 0.208 169 G C 0.110 175.075 174.900 0.109 0.000 1.169 169 G CA -0.072 45.135 45.100 0.179 0.000 0.788 169 G HN 0.697 nan 8.290 nan 0.000 0.533 170 D N 0.904 121.371 120.400 0.112 0.000 2.422 170 D HA 0.165 4.804 4.640 -0.002 0.000 0.227 170 D C 1.398 177.755 176.300 0.095 0.000 1.190 170 D CA -0.408 53.649 54.000 0.095 0.000 0.905 170 D CB 0.468 41.319 40.800 0.083 0.000 1.034 170 D HN 0.067 nan 8.370 nan 0.000 0.507 171 L N 3.483 124.766 121.223 0.100 0.000 2.599 171 L HA -0.048 4.291 4.340 -0.002 0.000 0.230 171 L C 1.503 178.455 176.870 0.137 0.000 1.141 171 L CA 0.044 54.940 54.840 0.093 0.000 0.877 171 L CB -0.336 41.766 42.059 0.071 0.000 1.009 171 L HN 0.437 nan 8.230 nan 0.000 0.447 172 Y N 1.314 121.620 120.300 0.010 0.000 2.184 172 Y HA -0.231 4.319 4.550 -0.000 0.000 0.290 172 Y C 2.603 178.506 175.900 0.004 0.000 1.129 172 Y CA 1.566 59.668 58.100 0.004 0.000 1.144 172 Y CB -0.310 38.151 38.460 0.002 0.000 0.995 172 Y HN 0.166 nan 8.280 nan 0.000 0.513 173 Q N -0.519 119.215 119.800 -0.109 0.000 2.124 173 Q HA -0.242 4.098 4.340 -0.002 0.000 0.202 173 Q C 2.282 178.228 176.000 -0.091 0.000 0.977 173 Q CA 1.922 57.611 55.803 -0.191 0.000 0.850 173 Q CB -0.194 28.483 28.738 -0.102 0.000 0.901 173 Q HN 0.542 nan 8.270 nan 0.000 0.429 174 M N 0.750 120.340 119.600 -0.017 0.000 2.080 174 M HA -0.209 4.271 4.480 -0.002 0.000 0.260 174 M C 1.920 178.210 176.300 -0.016 0.000 1.068 174 M CA 1.738 57.035 55.300 -0.006 0.000 1.109 174 M CB -0.249 32.361 32.600 0.017 0.000 1.342 174 M HN 0.181 nan 8.290 nan 0.000 0.405 175 E N -0.207 119.992 120.200 -0.002 0.000 2.072 175 E HA -0.228 4.121 4.350 -0.002 0.000 0.191 175 E C 1.927 178.507 176.600 -0.033 0.000 0.985 175 E CA 1.640 58.043 56.400 0.005 0.000 0.801 175 E CB -0.273 29.465 29.700 0.063 0.000 0.750 175 E HN 0.717 nan 8.360 nan 0.000 0.452 176 Q N 0.088 119.827 119.800 -0.101 0.000 2.096 176 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 176 Q C 2.492 178.430 176.000 -0.103 0.000 0.982 176 Q CA 1.642 57.353 55.803 -0.152 0.000 0.850 176 Q CB -0.139 28.409 28.738 -0.315 0.000 0.901 176 Q HN 0.357 nan 8.270 nan 0.000 0.422 177 I N 0.296 120.830 120.570 -0.060 0.000 2.142 177 I HA -0.295 3.874 4.170 -0.002 0.000 0.240 177 I C 2.551 178.696 176.117 0.047 0.000 1.078 177 I CA 1.076 62.397 61.300 0.035 0.000 1.343 177 I CB -0.215 37.807 38.000 0.036 0.000 1.046 177 I HN 0.103 nan 8.210 nan 0.000 0.405 178 R N 1.500 122.001 120.500 0.002 0.000 2.091 178 R HA -0.210 4.129 4.340 -0.002 0.000 0.238 178 R C 2.277 178.563 176.300 -0.023 0.000 1.136 178 R CA 1.810 57.908 56.100 -0.003 0.000 0.959 178 R CB -0.605 29.685 30.300 -0.017 0.000 0.856 178 R HN 0.265 nan 8.270 nan 0.000 0.437 179 R N -0.299 120.173 120.500 -0.048 0.000 2.090 179 R HA -0.090 4.249 4.340 -0.002 0.000 0.228 179 R C 1.932 178.162 176.300 -0.117 0.000 1.110 179 R CA 1.637 57.700 56.100 -0.061 0.000 0.973 179 R CB -0.244 30.027 30.300 -0.047 0.000 0.869 179 R HN 0.247 nan 8.270 nan 0.000 0.440 180 E N -0.032 120.044 120.200 -0.207 0.000 2.150 180 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 180 E C -0.357 175.919 176.600 -0.540 0.000 0.985 180 E CA 1.305 57.452 56.400 -0.423 0.000 0.814 180 E CB 0.157 29.490 29.700 -0.611 0.000 0.752 180 E HN 0.549 nan 8.360 nan 0.000 0.466 181 H N -1.033 118.027 119.070 -0.017 0.000 2.423 181 H HA 0.224 4.779 4.556 -0.002 0.000 0.237 181 H C -1.990 173.337 175.328 -0.002 0.000 1.391 181 H CA -1.880 54.176 56.048 0.013 0.000 1.453 181 H CB 1.370 31.148 29.762 0.028 0.000 1.484 181 H HN 0.094 nan 8.280 nan 0.000 0.505 182 P HA -0.169 nan 4.420 nan 0.000 0.219 182 P C 0.611 177.929 177.300 0.030 0.000 1.146 182 P CA 1.284 64.404 63.100 0.032 0.000 0.808 182 P CB 0.546 32.259 31.700 0.021 0.000 0.779 183 D N -1.546 118.878 120.400 0.041 0.000 2.379 183 D HA 0.063 4.703 4.640 -0.002 0.000 0.208 183 D C 0.659 176.938 176.300 -0.035 0.000 1.065 183 D CA -0.240 53.755 54.000 -0.008 0.000 0.848 183 D CB 0.180 40.889 40.800 -0.152 0.000 0.949 183 D HN 0.099 nan 8.370 nan 0.000 0.509 184 L N 2.253 123.443 121.223 -0.055 0.000 2.513 184 L HA -0.007 4.332 4.340 -0.002 0.000 0.272 184 L C -0.152 176.563 176.870 -0.258 0.000 1.187 184 L CA 0.096 54.732 54.840 -0.341 0.000 0.895 184 L CB 0.796 42.617 42.059 -0.397 0.000 1.147 184 L HN -0.293 nan 8.230 nan 0.000 0.483 185 V N 6.877 126.611 119.914 -0.299 0.000 2.529 185 V HA 0.091 4.210 4.120 -0.002 0.000 0.292 185 V C 0.092 175.924 176.094 -0.437 0.000 1.028 185 V CA -0.100 61.989 62.300 -0.353 0.000 1.074 185 V CB 0.782 32.393 31.823 -0.352 0.000 0.958 185 V HN 0.603 nan 8.190 nan 0.000 0.481 186 L N 7.683 128.644 121.223 -0.438 0.000 2.485 186 L HA 0.499 4.838 4.340 -0.002 0.000 0.260 186 L C -0.999 175.726 176.870 -0.242 0.000 0.998 186 L CA -0.270 54.399 54.840 -0.285 0.000 0.883 186 L CB 0.953 42.918 42.059 -0.157 0.000 1.196 186 L HN 0.509 nan 8.230 nan 0.000 0.443 187 Y N 2.352 122.628 120.300 -0.039 0.000 2.336 187 Y HA 0.320 4.869 4.550 -0.002 0.000 0.335 187 Y C 0.871 176.757 175.900 -0.023 0.000 1.046 187 Y CA -0.228 57.857 58.100 -0.025 0.000 1.198 187 Y CB 0.660 39.075 38.460 -0.075 0.000 1.182 187 Y HN 0.636 nan 8.280 nan 0.000 0.502 188 N N 1.409 120.219 118.700 0.182 0.000 2.470 188 N HA 0.186 4.925 4.740 -0.002 0.000 0.268 188 N C 0.963 176.548 175.510 0.125 0.000 1.136 188 N CA 0.356 53.492 53.050 0.143 0.000 0.961 188 N CB 0.840 39.413 38.487 0.143 0.000 1.067 188 N HN 0.885 nan 8.380 nan 0.000 0.468 189 G N 2.238 111.048 108.800 0.016 0.000 2.595 189 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.213 189 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.213 189 G C -0.356 174.452 174.900 -0.153 0.000 1.141 189 G CA 0.209 45.220 45.100 -0.147 0.000 0.806 189 G HN 0.534 nan 8.290 nan 0.000 0.530 190 Y N 2.147 122.492 120.300 0.075 0.000 2.454 190 Y HA 0.281 4.830 4.550 -0.002 0.000 0.345 190 Y C 0.804 176.785 175.900 0.135 0.000 0.970 190 Y CA -1.642 56.505 58.100 0.078 0.000 1.204 190 Y CB 1.289 39.794 38.460 0.076 0.000 1.122 190 Y HN 0.018 nan 8.280 nan 0.000 0.514 191 D N 1.201 121.764 120.400 0.272 0.000 2.158 191 D HA -0.223 4.417 4.640 -0.002 0.000 0.197 191 D C 1.395 177.910 176.300 0.358 0.000 0.995 191 D CA 1.630 55.799 54.000 0.281 0.000 0.846 191 D CB -0.118 40.788 40.800 0.176 0.000 0.941 191 D HN 0.621 nan 8.370 nan 0.000 0.456 192 N N 0.910 119.766 118.700 0.260 0.000 2.571 192 N HA -0.092 4.647 4.740 -0.002 0.000 0.189 192 N C 1.322 176.937 175.510 0.176 0.000 1.154 192 N CA 0.317 53.478 53.050 0.185 0.000 0.907 192 N CB -0.617 37.926 38.487 0.094 0.000 0.977 192 N HN 0.466 nan 8.380 nan 0.000 0.449 193 I N -6.029 114.682 120.570 0.235 0.000 3.994 193 I HA 0.385 4.554 4.170 -0.002 0.000 0.323 193 I C 0.789 177.049 176.117 0.238 0.000 1.501 193 I CA -0.761 60.655 61.300 0.192 0.000 1.112 193 I CB -0.234 37.849 38.000 0.139 0.000 1.254 193 I HN -0.221 nan 8.210 nan 0.000 0.495 194 F N 3.212 123.272 119.950 0.184 0.000 2.043 194 F HA -0.301 4.225 4.527 -0.001 0.000 0.297 194 F C 2.500 178.376 175.800 0.127 0.000 1.118 194 F CA 2.835 60.950 58.000 0.193 0.000 1.202 194 F CB -0.201 38.996 39.000 0.328 0.000 0.965 194 F HN 0.231 nan 8.300 nan 0.000 0.482 195 A N -0.830 122.085 122.820 0.158 0.000 1.908 195 A HA -0.194 4.126 4.320 -0.002 0.000 0.218 195 A C 2.340 179.898 177.584 -0.044 0.000 1.181 195 A CA 2.167 54.211 52.037 0.012 0.000 0.627 195 A CB -1.279 17.772 19.000 0.085 0.000 0.818 195 A HN 0.477 nan 8.150 nan 0.000 0.445 196 S N -0.631 115.074 115.700 0.007 0.000 2.383 196 S HA -0.009 4.460 4.470 -0.002 0.000 0.227 196 S C 2.037 176.626 174.600 -0.019 0.000 1.026 196 S CA 0.956 59.158 58.200 0.004 0.000 0.981 196 S CB -0.500 62.720 63.200 0.033 0.000 0.818 196 S HN 0.770 nan 8.310 nan 0.000 0.472 197 G N 1.716 110.496 108.800 -0.033 0.000 2.402 197 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.216 197 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.216 197 G C 1.328 176.157 174.900 -0.119 0.000 1.162 197 G CA 0.414 45.484 45.100 -0.050 0.000 0.777 197 G HN 0.403 nan 8.290 nan 0.000 0.539 198 L N -0.392 120.687 121.223 -0.239 0.000 2.012 198 L HA -0.072 4.267 4.340 -0.002 0.000 0.210 198 L C 2.739 179.537 176.870 -0.119 0.000 1.073 198 L CA 0.724 55.422 54.840 -0.236 0.000 0.748 198 L CB -0.491 41.357 42.059 -0.351 0.000 0.891 198 L HN 0.221 nan 8.230 nan 0.000 0.431 199 L N 0.308 121.478 121.223 -0.088 0.000 2.079 199 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 199 L C 2.555 179.408 176.870 -0.028 0.000 1.081 199 L CA 2.004 56.817 54.840 -0.045 0.000 0.752 199 L CB -0.656 41.387 42.059 -0.027 0.000 0.896 199 L HN 0.163 nan 8.230 nan 0.000 0.433 200 A N -1.721 121.085 122.820 -0.024 0.000 2.119 200 A HA 0.305 4.624 4.320 -0.002 0.000 0.217 200 A C 1.848 179.425 177.584 -0.012 0.000 1.153 200 A CA 1.201 53.236 52.037 -0.003 0.000 0.692 200 A CB -0.544 18.465 19.000 0.015 0.000 0.799 200 A HN 0.718 nan 8.150 nan 0.000 0.458 201 G N -2.985 105.795 108.800 -0.033 0.000 2.935 201 G HA2 0.300 4.259 3.960 -0.002 0.000 0.213 201 G HA3 0.300 4.259 3.960 -0.002 0.000 0.213 201 G C 0.370 175.237 174.900 -0.055 0.000 0.984 201 G CA 0.032 45.111 45.100 -0.036 0.000 0.790 201 G HN 1.252 nan 8.290 nan 0.000 0.538 202 A N 1.168 123.946 122.820 -0.070 0.000 2.483 202 A HA 0.499 4.818 4.320 -0.002 0.000 0.238 202 A C 0.901 178.425 177.584 -0.100 0.000 1.070 202 A CA 1.052 53.037 52.037 -0.086 0.000 0.770 202 A CB 0.248 19.196 19.000 -0.087 0.000 1.008 202 A HN 0.712 nan 8.150 nan 0.000 0.497 203 D N 0.203 120.543 120.400 -0.101 0.000 2.538 203 D HA 0.453 5.092 4.640 -0.002 0.000 0.231 203 D C 0.346 176.626 176.300 -0.033 0.000 1.229 203 D CA 0.504 54.458 54.000 -0.076 0.000 0.828 203 D CB -0.051 40.702 40.800 -0.078 0.000 1.035 203 D HN 0.953 nan 8.370 nan 0.000 0.495 204 G N -1.745 107.060 108.800 0.008 0.000 2.323 204 G HA2 0.535 4.494 3.960 -0.002 0.000 0.291 204 G HA3 0.535 4.494 3.960 -0.002 0.000 0.291 204 G C -1.178 173.940 174.900 0.364 0.000 1.278 204 G CA -0.369 44.852 45.100 0.202 0.000 0.860 204 G HN 0.598 nan 8.290 nan 0.000 0.504 205 G N -1.072 108.072 108.800 0.572 0.000 2.720 205 G HA2 0.646 4.606 3.960 -0.002 0.000 0.295 205 G HA3 0.646 4.606 3.960 -0.002 0.000 0.295 205 G C -1.554 173.553 174.900 0.344 0.000 1.437 205 G CA -0.584 44.862 45.100 0.577 0.000 0.886 205 G HN 0.765 nan 8.290 nan 0.000 0.509 206 I N 0.953 121.500 120.570 -0.039 0.000 2.466 206 I HA 0.718 4.887 4.170 -0.002 0.000 0.289 206 I C 0.356 176.013 176.117 -0.768 0.000 1.026 206 I CA -0.637 60.371 61.300 -0.486 0.000 1.078 206 I CB 2.291 39.807 38.000 -0.807 0.000 1.249 206 I HN 0.770 nan 8.210 nan 0.000 0.429 207 G N 2.136 110.086 108.800 -1.415 0.000 2.698 207 G HA2 0.356 4.315 3.960 -0.002 0.000 0.293 207 G HA3 0.356 4.315 3.960 -0.002 0.000 0.293 207 G C 0.196 174.521 174.900 -0.958 0.000 1.437 207 G CA -0.065 44.260 45.100 -1.292 0.000 0.852 207 G HN 0.581 nan 8.290 nan 0.000 0.499 208 S N -1.113 114.315 115.700 -0.454 0.000 2.414 208 S HA -0.096 4.373 4.470 -0.002 0.000 0.227 208 S C 2.190 176.721 174.600 -0.114 0.000 1.022 208 S CA 1.972 60.047 58.200 -0.208 0.000 0.958 208 S CB -0.459 62.745 63.200 0.006 0.000 0.797 208 S HN 1.205 nan 8.310 nan 0.000 0.493 209 T N -1.638 112.867 114.554 -0.082 0.000 3.085 209 T HA 0.057 4.406 4.350 -0.002 0.000 0.263 209 T C 1.338 176.122 174.700 0.139 0.000 1.127 209 T CA 0.252 62.388 62.100 0.060 0.000 1.103 209 T CB -0.712 68.239 68.868 0.139 0.000 0.921 209 T HN 0.367 nan 8.240 nan 0.000 0.510 210 Y N 2.554 122.729 120.300 -0.208 0.000 2.403 210 Y HA 0.064 4.613 4.550 -0.002 0.000 0.291 210 Y C 2.350 178.208 175.900 -0.069 0.000 1.143 210 Y CA -0.549 57.431 58.100 -0.201 0.000 1.257 210 Y CB -1.203 37.081 38.460 -0.293 0.000 0.984 210 Y HN 0.362 nan 8.280 nan 0.000 0.550 211 N N 0.789 119.559 118.700 0.116 0.000 2.205 211 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 211 N C 1.672 177.324 175.510 0.237 0.000 1.015 211 N CA 1.920 55.060 53.050 0.150 0.000 0.862 211 N CB -0.178 38.361 38.487 0.088 0.000 0.986 211 N HN 0.564 nan 8.380 nan 0.000 0.429 212 I N -2.494 118.170 120.570 0.156 0.000 4.139 212 I HA 0.262 4.431 4.170 -0.002 0.000 0.335 212 I C 1.016 177.107 176.117 -0.044 0.000 1.327 212 I CA 0.089 61.500 61.300 0.185 0.000 1.112 212 I CB 0.313 38.398 38.000 0.141 0.000 1.058 212 I HN -0.092 nan 8.210 nan 0.000 0.396 213 M N -0.434 118.986 119.600 -0.300 0.000 5.272 213 M HA 0.464 4.943 4.480 -0.002 0.000 0.628 213 M C 0.604 176.416 176.300 -0.812 0.000 2.313 213 M CA -0.026 54.635 55.300 -1.064 0.000 0.393 213 M CB -0.279 31.872 32.600 -0.748 0.000 1.463 213 M HN -0.047 nan 8.290 nan 0.000 0.672 214 G N 1.633 110.212 108.800 -0.368 0.000 2.450 214 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.220 214 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.220 214 G C 0.851 175.656 174.900 -0.159 0.000 1.130 214 G CA 1.421 46.427 45.100 -0.157 0.000 0.760 214 G HN 0.952 nan 8.290 nan 0.000 0.557 215 W N 0.846 122.119 121.300 -0.044 0.000 2.392 215 W HA 0.122 4.781 4.660 -0.002 0.000 0.279 215 W C 2.269 178.728 176.519 -0.100 0.000 1.225 215 W CA 0.473 57.776 57.345 -0.069 0.000 1.233 215 W CB -0.270 29.150 29.460 -0.067 0.000 1.122 215 W HN 0.027 nan 8.180 nan 0.000 0.561 216 R N -0.337 119.778 120.500 -0.643 0.000 2.081 216 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 216 R C 2.068 178.079 176.300 -0.481 0.000 1.131 216 R CA 1.991 57.784 56.100 -0.512 0.000 0.960 216 R CB -0.953 28.900 30.300 -0.745 0.000 0.856 216 R HN 0.295 nan 8.270 nan 0.000 0.436 217 Y N 0.823 120.843 120.300 -0.467 0.000 2.263 217 Y HA -0.126 4.423 4.550 -0.001 0.000 0.292 217 Y C 2.630 178.357 175.900 -0.288 0.000 1.130 217 Y CA 0.826 58.550 58.100 -0.627 0.000 1.179 217 Y CB -0.090 37.598 38.460 -1.287 0.000 0.998 217 Y HN -0.014 nan 8.280 nan 0.000 0.532 218 Q N -0.305 119.456 119.800 -0.066 0.000 2.119 218 Q HA -0.105 4.234 4.340 -0.002 0.000 0.201 218 Q C 2.615 178.648 176.000 0.057 0.000 0.972 218 Q CA 1.363 57.185 55.803 0.033 0.000 0.847 218 Q CB -0.962 27.806 28.738 0.051 0.000 0.903 218 Q HN 0.600 nan 8.270 nan 0.000 0.433 219 G N 1.058 109.877 108.800 0.032 0.000 2.442 219 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.219 219 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.219 219 G C 1.563 176.488 174.900 0.042 0.000 1.141 219 G CA 0.557 45.681 45.100 0.040 0.000 0.763 219 G HN 0.291 nan 8.290 nan 0.000 0.554 220 I N 0.298 120.897 120.570 0.048 0.000 2.252 220 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 220 I C 2.723 178.936 176.117 0.161 0.000 1.102 220 I CA 0.403 61.777 61.300 0.124 0.000 1.385 220 I CB -0.134 38.014 38.000 0.248 0.000 1.064 220 I HN 0.027 nan 8.210 nan 0.000 0.414 221 V N 1.003 121.043 119.914 0.211 0.000 2.407 221 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 221 V C 2.477 178.622 176.094 0.085 0.000 1.055 221 V CA 1.956 64.349 62.300 0.155 0.000 1.049 221 V CB -0.664 31.268 31.823 0.182 0.000 0.662 221 V HN 0.404 nan 8.190 nan 0.000 0.455 222 K N 0.395 120.840 120.400 0.075 0.000 2.031 222 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 222 K C 2.252 178.876 176.600 0.041 0.000 1.049 222 K CA 1.342 57.660 56.287 0.052 0.000 0.939 222 K CB -0.441 32.087 32.500 0.047 0.000 0.717 222 K HN 0.358 nan 8.250 nan 0.000 0.438 223 A N 1.304 124.149 122.820 0.042 0.000 1.917 223 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 223 A C 2.128 179.728 177.584 0.027 0.000 1.182 223 A CA 1.684 53.740 52.037 0.032 0.000 0.633 223 A CB -0.782 18.236 19.000 0.031 0.000 0.819 223 A HN 0.362 nan 8.150 nan 0.000 0.448 224 L N -1.126 120.115 121.223 0.030 0.000 2.109 224 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 224 L C 2.633 179.512 176.870 0.014 0.000 1.086 224 L CA 1.532 56.382 54.840 0.017 0.000 0.760 224 L CB -0.408 41.656 42.059 0.008 0.000 0.910 224 L HN 0.451 nan 8.230 nan 0.000 0.437 225 K N 0.764 121.176 120.400 0.020 0.000 2.097 225 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 225 K C 1.652 178.262 176.600 0.016 0.000 1.049 225 K CA 1.508 57.806 56.287 0.018 0.000 0.933 225 K CB 0.103 32.617 32.500 0.025 0.000 0.717 225 K HN 0.383 nan 8.250 nan 0.000 0.442 226 E N -1.153 119.057 120.200 0.017 0.000 2.435 226 E HA 0.007 4.356 4.350 -0.002 0.000 0.195 226 E C 0.703 177.310 176.600 0.012 0.000 1.029 226 E CA 0.427 56.835 56.400 0.014 0.000 0.865 226 E CB 0.277 29.986 29.700 0.016 0.000 0.833 226 E HN 0.578 nan 8.360 nan 0.000 0.510 227 G N 2.641 111.448 108.800 0.011 0.000 2.137 227 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.237 227 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.237 227 G C -0.168 174.737 174.900 0.009 0.000 1.002 227 G CA 0.276 45.381 45.100 0.009 0.000 0.702 227 G HN 0.285 nan 8.290 nan 0.000 0.515 228 D N 0.617 121.024 120.400 0.012 0.000 2.522 228 D HA 0.391 5.030 4.640 -0.002 0.000 0.218 228 D C 1.817 178.125 176.300 0.012 0.000 1.149 228 D CA -0.729 53.278 54.000 0.011 0.000 0.981 228 D CB -0.424 40.383 40.800 0.013 0.000 1.041 228 D HN 0.298 nan 8.370 nan 0.000 0.518 229 I N 1.463 122.039 120.570 0.010 0.000 2.394 229 I HA -0.247 3.922 4.170 -0.002 0.000 0.251 229 I C 1.920 178.043 176.117 0.010 0.000 1.136 229 I CA 0.634 61.940 61.300 0.010 0.000 1.425 229 I CB -0.048 37.956 38.000 0.007 0.000 1.079 229 I HN 0.348 nan 8.210 nan 0.000 0.425 230 Q N 0.395 120.200 119.800 0.009 0.000 2.079 230 Q HA -0.119 4.220 4.340 -0.002 0.000 0.200 230 Q C 2.259 178.264 176.000 0.008 0.000 0.974 230 Q CA 1.744 57.552 55.803 0.008 0.000 0.840 230 Q CB -0.975 27.767 28.738 0.007 0.000 0.898 230 Q HN 0.454 nan 8.270 nan 0.000 0.430 231 T N 1.576 116.135 114.554 0.010 0.000 2.777 231 T HA -0.040 4.309 4.350 -0.002 0.000 0.266 231 T C 1.927 176.633 174.700 0.010 0.000 1.040 231 T CA 1.346 63.453 62.100 0.010 0.000 1.141 231 T CB -0.273 68.604 68.868 0.014 0.000 0.868 231 T HN 0.408 nan 8.240 nan 0.000 0.444 232 A N 1.569 124.399 122.820 0.016 0.000 1.908 232 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 232 A C 2.298 179.893 177.584 0.017 0.000 1.181 232 A CA 1.626 53.677 52.037 0.023 0.000 0.627 232 A CB -0.685 18.332 19.000 0.029 0.000 0.818 232 A HN 0.541 nan 8.150 nan 0.000 0.445 233 Q N -0.869 118.939 119.800 0.013 0.000 2.119 233 Q HA -0.155 4.184 4.340 -0.002 0.000 0.201 233 Q C 2.224 178.225 176.000 0.002 0.000 0.972 233 Q CA 1.550 57.360 55.803 0.011 0.000 0.847 233 Q CB -0.162 28.582 28.738 0.010 0.000 0.903 233 Q HN 0.710 nan 8.270 nan 0.000 0.433 234 K N 0.937 121.336 120.400 -0.002 0.000 2.057 234 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 234 K C 1.993 178.578 176.600 -0.024 0.000 1.050 234 K CA 0.807 57.090 56.287 -0.007 0.000 0.935 234 K CB 0.004 32.503 32.500 -0.001 0.000 0.715 234 K HN 0.161 nan 8.250 nan 0.000 0.439 235 L N 0.724 121.926 121.223 -0.036 0.000 2.017 235 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 235 L C 2.790 179.587 176.870 -0.122 0.000 1.073 235 L CA 1.292 56.080 54.840 -0.088 0.000 0.745 235 L CB -0.467 41.531 42.059 -0.101 0.000 0.894 235 L HN 0.259 nan 8.230 nan 0.000 0.432 236 Q N -0.081 119.679 119.800 -0.066 0.000 2.084 236 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 236 Q C 2.063 178.045 176.000 -0.029 0.000 0.978 236 Q CA 2.449 58.230 55.803 -0.037 0.000 0.844 236 Q CB -0.369 28.392 28.738 0.037 0.000 0.898 236 Q HN 0.364 nan 8.270 nan 0.000 0.426 237 T N 1.068 115.610 114.554 -0.019 0.000 2.720 237 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 237 T C 1.394 176.081 174.700 -0.022 0.000 1.037 237 T CA 1.500 63.593 62.100 -0.012 0.000 1.144 237 T CB -0.210 68.654 68.868 -0.006 0.000 0.864 237 T HN 0.345 nan 8.240 nan 0.000 0.444 238 E N 0.551 120.726 120.200 -0.041 0.000 2.072 238 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 238 E C 2.624 179.185 176.600 -0.064 0.000 0.985 238 E CA 0.666 57.039 56.400 -0.044 0.000 0.801 238 E CB -0.679 28.994 29.700 -0.045 0.000 0.750 238 E HN 0.508 nan 8.360 nan 0.000 0.452 239 C N 1.225 120.454 119.300 -0.119 0.000 2.413 239 C HA -0.130 4.329 4.460 -0.002 0.000 0.276 239 C C 2.380 177.364 174.990 -0.010 0.000 1.248 239 C CA 0.851 59.802 59.018 -0.113 0.000 1.742 239 C CB -1.423 26.184 27.740 -0.222 0.000 2.017 239 C HN 0.506 nan 8.230 nan 0.000 0.481 240 N N 0.115 118.815 118.700 0.000 0.000 2.331 240 N HA -0.088 4.651 4.740 -0.002 0.000 0.180 240 N C 1.735 177.250 175.510 0.009 0.000 1.019 240 N CA 0.657 53.719 53.050 0.021 0.000 0.881 240 N CB -0.080 38.421 38.487 0.023 0.000 0.972 240 N HN 0.598 nan 8.380 nan 0.000 0.435 241 K N 0.674 121.075 120.400 0.000 0.000 2.097 241 K HA -0.065 4.254 4.320 -0.002 0.000 0.206 241 K C 1.935 178.536 176.600 0.002 0.000 1.049 241 K CA 0.882 57.169 56.287 0.001 0.000 0.933 241 K CB -0.021 32.480 32.500 0.002 0.000 0.717 241 K HN 0.019 nan 8.250 nan 0.000 0.442 242 V N 1.652 121.567 119.914 0.003 0.000 2.379 242 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 242 V C 2.146 178.246 176.094 0.011 0.000 1.044 242 V CA 1.433 63.738 62.300 0.009 0.000 1.036 242 V CB -0.310 31.519 31.823 0.010 0.000 0.664 242 V HN 0.260 nan 8.190 nan 0.000 0.453 243 I N 0.175 120.759 120.570 0.023 0.000 2.286 243 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 243 I C 2.259 178.373 176.117 -0.005 0.000 1.115 243 I CA 1.513 62.827 61.300 0.024 0.000 1.392 243 I CB -0.502 37.530 38.000 0.053 0.000 1.065 243 I HN 0.313 nan 8.210 nan 0.000 0.418 244 D N 0.760 121.155 120.400 -0.008 0.000 2.133 244 D HA -0.230 4.409 4.640 -0.002 0.000 0.192 244 D C 1.940 178.211 176.300 -0.049 0.000 1.001 244 D CA 1.298 55.284 54.000 -0.023 0.000 0.844 244 D CB -0.330 40.462 40.800 -0.013 0.000 0.944 244 D HN 0.171 nan 8.370 nan 0.000 0.447 245 L N 0.183 121.376 121.223 -0.050 0.000 2.056 245 L HA -0.046 4.293 4.340 -0.002 0.000 0.207 245 L C 2.017 178.801 176.870 -0.144 0.000 1.078 245 L CA 1.396 56.180 54.840 -0.094 0.000 0.749 245 L CB -0.477 41.551 42.059 -0.052 0.000 0.901 245 L HN 0.059 nan 8.230 nan 0.000 0.433 246 L N -1.166 120.006 121.223 -0.086 0.000 2.156 246 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 246 L C 2.476 179.282 176.870 -0.108 0.000 1.095 246 L CA 1.000 55.788 54.840 -0.086 0.000 0.770 246 L CB -0.426 41.613 42.059 -0.032 0.000 0.914 246 L HN 0.240 nan 8.230 nan 0.000 0.439 247 I N -0.084 120.432 120.570 -0.090 0.000 2.286 247 I HA -0.291 3.878 4.170 -0.002 0.000 0.248 247 I C 2.441 178.491 176.117 -0.112 0.000 1.115 247 I CA 1.389 62.638 61.300 -0.086 0.000 1.392 247 I CB -0.187 37.779 38.000 -0.058 0.000 1.065 247 I HN 0.228 nan 8.210 nan 0.000 0.418 248 K N 0.260 120.560 120.400 -0.166 0.000 2.025 248 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 248 K C 2.124 178.509 176.600 -0.359 0.000 1.049 248 K CA 2.018 58.161 56.287 -0.239 0.000 0.933 248 K CB -0.339 31.959 32.500 -0.336 0.000 0.714 248 K HN 0.440 nan 8.250 nan 0.000 0.438 249 T N -2.023 112.264 114.554 -0.444 0.000 2.995 249 T HA 0.108 4.457 4.350 -0.002 0.000 0.269 249 T C 0.856 175.496 174.700 -0.101 0.000 1.091 249 T CA 0.404 62.297 62.100 -0.345 0.000 1.128 249 T CB -0.101 68.611 68.868 -0.260 0.000 0.891 249 T HN 0.315 nan 8.240 nan 0.000 0.492 250 G N -0.089 108.649 108.800 -0.104 0.000 3.209 250 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.686 250 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.686 250 G C 0.192 175.017 174.900 -0.125 0.000 1.065 250 G CA -0.491 44.556 45.100 -0.088 0.000 0.812 250 G HN 0.269 nan 8.290 nan 0.000 0.573 251 V N 3.233 123.025 119.914 -0.202 0.000 2.270 251 V HA -0.060 4.059 4.120 -0.002 0.000 0.245 251 V C 2.647 178.724 176.094 -0.029 0.000 1.043 251 V CA 2.620 64.826 62.300 -0.156 0.000 1.014 251 V CB -0.770 30.921 31.823 -0.220 0.000 0.645 251 V HN 0.690 nan 8.190 nan 0.000 0.447 252 F N 1.494 121.361 119.950 -0.138 0.000 2.113 252 F HA -0.089 4.437 4.527 -0.002 0.000 0.297 252 F C 2.656 178.357 175.800 -0.167 0.000 1.103 252 F CA 1.583 59.473 58.000 -0.184 0.000 1.248 252 F CB -1.320 37.493 39.000 -0.311 0.000 0.999 252 F HN 0.205 nan 8.300 nan 0.000 0.475 253 R N 0.403 120.893 120.500 -0.017 0.000 2.115 253 R HA -0.006 4.333 4.340 -0.002 0.000 0.230 253 R C 2.381 178.680 176.300 -0.002 0.000 1.111 253 R CA 1.422 57.508 56.100 -0.024 0.000 0.976 253 R CB -1.557 28.723 30.300 -0.032 0.000 0.870 253 R HN 0.295 nan 8.270 nan 0.000 0.445 254 G N 2.013 110.811 108.800 -0.003 0.000 2.418 254 G HA2 -0.185 3.775 3.960 -0.002 0.000 0.217 254 G HA3 -0.185 3.775 3.960 -0.002 0.000 0.217 254 G C 1.553 176.473 174.900 0.033 0.000 1.158 254 G CA 0.631 45.737 45.100 0.010 0.000 0.771 254 G HN 0.183 nan 8.290 nan 0.000 0.545 255 L N -0.198 121.048 121.223 0.039 0.000 2.056 255 L HA -0.008 4.331 4.340 -0.002 0.000 0.207 255 L C 2.947 179.830 176.870 0.022 0.000 1.078 255 L CA 1.182 56.050 54.840 0.046 0.000 0.749 255 L CB -0.248 41.847 42.059 0.060 0.000 0.901 255 L HN 0.145 nan 8.230 nan 0.000 0.433 256 K N -0.731 119.670 120.400 0.001 0.000 2.097 256 K HA -0.127 4.193 4.320 -0.002 0.000 0.206 256 K C 2.058 178.639 176.600 -0.032 0.000 1.049 256 K CA 1.716 57.986 56.287 -0.029 0.000 0.933 256 K CB -0.181 32.295 32.500 -0.040 0.000 0.717 256 K HN 0.296 nan 8.250 nan 0.000 0.442 257 T N 0.838 115.374 114.554 -0.031 0.000 2.737 257 T HA -0.097 4.252 4.350 -0.002 0.000 0.265 257 T C 2.006 176.703 174.700 -0.004 0.000 1.038 257 T CA 1.065 63.118 62.100 -0.079 0.000 1.144 257 T CB -0.192 68.662 68.868 -0.023 0.000 0.866 257 T HN -0.072 nan 8.240 nan 0.000 0.434 258 V N 1.806 121.783 119.914 0.106 0.000 2.282 258 V HA -0.178 3.942 4.120 -0.002 0.000 0.249 258 V C 2.510 178.665 176.094 0.103 0.000 1.057 258 V CA 1.652 64.059 62.300 0.178 0.000 1.032 258 V CB -0.744 31.165 31.823 0.143 0.000 0.645 258 V HN 0.436 nan 8.190 nan 0.000 0.447 259 L N -0.730 120.501 121.223 0.013 0.000 2.131 259 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 259 L C 2.582 179.385 176.870 -0.113 0.000 1.092 259 L CA 1.799 56.580 54.840 -0.098 0.000 0.759 259 L CB -0.881 41.105 42.059 -0.123 0.000 0.903 259 L HN 0.497 nan 8.230 nan 0.000 0.435 260 H N -0.361 118.596 119.070 -0.188 0.000 2.353 260 H HA -0.207 4.348 4.556 -0.002 0.000 0.300 260 H C 2.007 177.212 175.328 -0.205 0.000 1.090 260 H CA 2.011 57.909 56.048 -0.250 0.000 1.327 260 H CB 0.080 29.614 29.762 -0.381 0.000 1.383 260 H HN 0.288 nan 8.280 nan 0.000 0.508 261 Y N -0.024 120.301 120.300 0.041 0.000 2.516 261 Y HA 0.000 4.549 4.550 -0.002 0.000 0.291 261 Y C 2.425 178.296 175.900 -0.048 0.000 1.131 261 Y CA 0.456 58.557 58.100 0.002 0.000 1.281 261 Y CB -0.118 38.384 38.460 0.070 0.000 1.013 261 Y HN 0.175 nan 8.280 nan 0.000 0.554 262 M N -0.418 119.209 119.600 0.044 0.000 2.563 262 M HA -0.014 4.465 4.480 -0.002 0.000 0.231 262 M C -0.194 176.028 176.300 -0.129 0.000 1.136 262 M CA 0.655 55.936 55.300 -0.031 0.000 1.026 262 M CB 0.135 32.675 32.600 -0.099 0.000 1.597 262 M HN 0.129 nan 8.290 nan 0.000 0.495 263 D N -0.910 119.396 120.400 -0.157 0.000 3.041 263 D HA -0.152 4.487 4.640 -0.002 0.000 0.220 263 D C 0.780 176.958 176.300 -0.204 0.000 1.157 263 D CA 0.478 54.369 54.000 -0.181 0.000 0.876 263 D CB -1.350 39.390 40.800 -0.100 0.000 1.107 263 D HN 0.256 nan 8.370 nan 0.000 0.422 264 V N -0.734 119.016 119.914 -0.273 0.000 2.521 264 V HA 0.019 4.138 4.120 -0.002 0.000 0.239 264 V C 1.270 177.254 176.094 -0.184 0.000 1.053 264 V CA 0.652 62.784 62.300 -0.279 0.000 1.073 264 V CB 0.556 32.076 31.823 -0.505 0.000 0.746 264 V HN 0.042 nan 8.190 nan 0.000 0.476 265 V N 0.573 120.388 119.914 -0.165 0.000 2.427 265 V HA 0.289 4.408 4.120 -0.002 0.000 0.286 265 V C 1.121 177.209 176.094 -0.011 0.000 1.034 265 V CA 0.253 62.503 62.300 -0.082 0.000 0.893 265 V CB 1.484 33.272 31.823 -0.057 0.000 0.982 265 V HN 0.329 nan 8.190 nan 0.000 0.452 266 S N 3.264 118.973 115.700 0.016 0.000 2.377 266 S HA 0.059 4.528 4.470 -0.002 0.000 0.223 266 S C 0.429 175.152 174.600 0.205 0.000 1.030 266 S CA 0.641 58.882 58.200 0.068 0.000 0.970 266 S CB 0.280 63.494 63.200 0.023 0.000 0.830 266 S HN 0.528 nan 8.310 nan 0.000 0.473 267 V N 3.285 123.263 119.914 0.108 0.000 2.482 267 V HA 0.329 4.448 4.120 -0.002 0.000 0.295 267 V C -2.497 173.589 176.094 -0.015 0.000 1.026 267 V CA -1.526 60.789 62.300 0.025 0.000 0.856 267 V CB 1.996 33.839 31.823 0.033 0.000 1.001 267 V HN 0.097 nan 8.190 nan 0.000 0.424 268 P HA 0.273 nan 4.420 nan 0.000 0.228 268 P C -0.215 177.066 177.300 -0.032 0.000 1.764 268 P CA -0.055 62.990 63.100 -0.091 0.000 0.929 268 P CB 0.267 31.848 31.700 -0.197 0.000 1.675 269 L N -0.147 121.098 121.223 0.036 0.000 2.379 269 L HA 0.351 4.690 4.340 -0.002 0.000 0.269 269 L C 0.759 177.744 176.870 0.191 0.000 1.084 269 L CA -0.646 54.247 54.840 0.088 0.000 0.802 269 L CB 1.033 43.145 42.059 0.087 0.000 1.175 269 L HN 0.061 nan 8.230 nan 0.000 0.448 270 C N 1.069 120.460 119.300 0.152 0.000 2.325 270 C HA 0.444 4.903 4.460 -0.002 0.000 0.370 270 C C 0.652 175.753 174.990 0.186 0.000 1.217 270 C CA -0.802 58.340 59.018 0.207 0.000 2.254 270 C CB 1.323 29.025 27.740 -0.063 0.000 2.282 270 C HN 0.732 nan 8.230 nan 0.000 0.564 271 R N 1.265 121.852 120.500 0.144 0.000 2.441 271 R HA 0.204 4.543 4.340 -0.002 0.000 0.284 271 R C -0.124 176.269 176.300 0.156 0.000 1.070 271 R CA -0.421 55.658 56.100 -0.034 0.000 1.047 271 R CB 0.493 30.647 30.300 -0.243 0.000 1.016 271 R HN 0.530 nan 8.270 nan 0.000 0.477 272 K N 3.067 123.493 120.400 0.044 0.000 2.485 272 K HA -0.000 4.319 4.320 -0.002 0.000 0.277 272 K C -1.545 175.052 176.600 -0.005 0.000 0.990 272 K CA -0.894 55.414 56.287 0.034 0.000 0.994 272 K CB 0.305 32.803 32.500 -0.002 0.000 0.906 272 K HN 0.471 nan 8.250 nan 0.000 0.488 273 P HA 0.084 nan 4.420 nan 0.000 0.257 273 P C -0.298 176.961 177.300 -0.070 0.000 1.325 273 P CA -0.192 62.863 63.100 -0.076 0.000 0.850 273 P CB 0.111 31.745 31.700 -0.111 0.000 1.324 274 F N 1.428 121.403 119.950 0.042 0.000 2.608 274 F HA 0.313 4.839 4.527 -0.002 0.000 0.380 274 F C 1.814 177.637 175.800 0.038 0.000 1.083 274 F CA 0.611 58.643 58.000 0.053 0.000 1.266 274 F CB 0.065 39.121 39.000 0.093 0.000 1.076 274 F HN -0.052 nan 8.300 nan 0.000 0.574 275 G N 3.491 112.438 108.800 0.244 0.000 2.531 275 G HA2 0.624 4.583 3.960 -0.002 0.000 0.313 275 G HA3 0.624 4.583 3.960 -0.002 0.000 0.313 275 G C -2.632 172.349 174.900 0.136 0.000 1.238 275 G CA -1.320 43.868 45.100 0.147 0.000 0.994 275 G HN 0.405 nan 8.290 nan 0.000 0.493 276 P HA 0.302 nan 4.420 nan 0.000 0.276 276 P C -0.138 177.209 177.300 0.079 0.000 1.261 276 P CA -0.477 62.665 63.100 0.069 0.000 0.800 276 P CB 0.961 32.688 31.700 0.045 0.000 1.066 277 V N 1.143 121.099 119.914 0.071 0.000 2.715 277 V HA 0.017 4.136 4.120 -0.002 0.000 0.299 277 V C 0.971 177.136 176.094 0.119 0.000 1.054 277 V CA -0.006 62.361 62.300 0.111 0.000 1.077 277 V CB 0.029 31.917 31.823 0.108 0.000 0.972 277 V HN 0.584 nan 8.190 nan 0.000 0.484 278 D N 3.072 123.577 120.400 0.175 0.000 2.417 278 D HA 0.007 4.646 4.640 -0.002 0.000 0.250 278 D C 1.278 177.599 176.300 0.035 0.000 1.166 278 D CA 0.246 54.292 54.000 0.078 0.000 0.881 278 D CB 0.959 41.766 40.800 0.013 0.000 1.164 278 D HN 0.683 nan 8.370 nan 0.000 0.467 279 E N 2.879 123.078 120.200 -0.002 0.000 2.164 279 E HA -0.308 4.041 4.350 -0.002 0.000 0.206 279 E C 1.806 178.387 176.600 -0.032 0.000 1.032 279 E CA 1.707 58.107 56.400 -0.001 0.000 0.832 279 E CB -0.004 29.687 29.700 -0.014 0.000 0.742 279 E HN 0.631 nan 8.360 nan 0.000 0.460 280 K N 0.028 120.339 120.400 -0.149 0.000 2.280 280 K HA -0.172 4.147 4.320 -0.002 0.000 0.202 280 K C 1.419 177.927 176.600 -0.154 0.000 1.047 280 K CA 1.410 57.575 56.287 -0.203 0.000 0.942 280 K CB -0.227 32.071 32.500 -0.336 0.000 0.739 280 K HN 0.164 nan 8.250 nan 0.000 0.457 281 Y N 1.508 121.830 120.300 0.036 0.000 2.544 281 Y HA 0.144 4.694 4.550 -0.001 0.000 0.286 281 Y C 1.920 177.856 175.900 0.060 0.000 1.141 281 Y CA -0.179 57.946 58.100 0.042 0.000 1.299 281 Y CB -0.201 38.285 38.460 0.043 0.000 1.030 281 Y HN -0.064 nan 8.280 nan 0.000 0.543 282 L N 0.327 121.667 121.223 0.194 0.000 2.042 282 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 282 L C -0.289 176.635 176.870 0.089 0.000 1.076 282 L CA 1.297 56.253 54.840 0.194 0.000 0.749 282 L CB -1.748 40.425 42.059 0.191 0.000 0.893 282 L HN 0.155 nan 8.230 nan 0.000 0.432 283 P HA -0.225 nan 4.420 nan 0.000 0.215 283 P C 1.404 178.704 177.300 -0.001 0.000 1.157 283 P CA 1.492 64.588 63.100 -0.007 0.000 0.874 283 P CB 0.064 31.769 31.700 0.009 0.000 0.790 284 E N -0.696 119.540 120.200 0.060 0.000 2.150 284 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 284 E C 1.982 178.617 176.600 0.058 0.000 0.985 284 E CA 0.653 57.090 56.400 0.063 0.000 0.814 284 E CB -0.495 29.265 29.700 0.100 0.000 0.752 284 E HN 0.118 nan 8.360 nan 0.000 0.466 285 L N 0.563 121.842 121.223 0.093 0.000 2.109 285 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 285 L C 2.660 179.581 176.870 0.085 0.000 1.086 285 L CA 1.097 56.019 54.840 0.137 0.000 0.760 285 L CB -0.290 41.915 42.059 0.243 0.000 0.910 285 L HN 0.050 nan 8.230 nan 0.000 0.437 286 K N 0.351 120.656 120.400 -0.159 0.000 2.026 286 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 286 K C 2.190 178.696 176.600 -0.157 0.000 1.048 286 K CA 1.327 57.340 56.287 -0.458 0.000 0.929 286 K CB -0.137 31.905 32.500 -0.763 0.000 0.713 286 K HN 0.251 nan 8.250 nan 0.000 0.439 287 A N 1.491 124.257 122.820 -0.091 0.000 1.917 287 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 287 A C 2.062 179.654 177.584 0.013 0.000 1.182 287 A CA 1.725 53.745 52.037 -0.029 0.000 0.633 287 A CB -0.728 18.266 19.000 -0.010 0.000 0.819 287 A HN 0.415 nan 8.150 nan 0.000 0.448 288 L N -0.429 120.816 121.223 0.036 0.000 2.056 288 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 288 L C 2.684 179.613 176.870 0.099 0.000 1.078 288 L CA 2.206 57.087 54.840 0.068 0.000 0.749 288 L CB -0.894 41.210 42.059 0.075 0.000 0.901 288 L HN 0.352 nan 8.230 nan 0.000 0.433 289 A N -0.952 121.933 122.820 0.109 0.000 1.883 289 A HA -0.291 4.029 4.320 -0.002 0.000 0.217 289 A C 2.184 179.839 177.584 0.118 0.000 1.186 289 A CA 2.031 54.155 52.037 0.145 0.000 0.624 289 A CB -0.644 18.470 19.000 0.190 0.000 0.822 289 A HN 0.670 nan 8.150 nan 0.000 0.444 290 Q N -1.086 118.753 119.800 0.064 0.000 2.050 290 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 290 Q C 2.392 178.431 176.000 0.065 0.000 0.980 290 Q CA 1.739 57.572 55.803 0.049 0.000 0.840 290 Q CB -0.248 28.498 28.738 0.012 0.000 0.898 290 Q HN 0.857 nan 8.270 nan 0.000 0.424 291 Q N 0.672 120.514 119.800 0.069 0.000 2.135 291 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 291 Q C 2.002 178.077 176.000 0.126 0.000 0.981 291 Q CA 1.133 56.984 55.803 0.080 0.000 0.856 291 Q CB -0.012 28.770 28.738 0.073 0.000 0.902 291 Q HN 0.399 nan 8.270 nan 0.000 0.425 292 L N -0.348 120.983 121.223 0.179 0.000 2.072 292 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 292 L C 2.550 179.563 176.870 0.239 0.000 1.079 292 L CA 0.859 55.886 54.840 0.311 0.000 0.752 292 L CB -0.244 42.043 42.059 0.381 0.000 0.906 292 L HN 0.325 nan 8.230 nan 0.000 0.436 293 M N -0.894 118.804 119.600 0.164 0.000 2.296 293 M HA -0.204 4.275 4.480 -0.002 0.000 0.265 293 M C 2.230 178.537 176.300 0.012 0.000 1.064 293 M CA 1.347 56.697 55.300 0.083 0.000 1.109 293 M CB -0.185 32.472 32.600 0.095 0.000 1.396 293 M HN 0.197 nan 8.290 nan 0.000 0.430 294 Q N 1.363 121.181 119.800 0.030 0.000 1.990 294 Q HA -0.210 4.129 4.340 -0.002 0.000 0.200 294 Q C 1.836 177.820 176.000 -0.026 0.000 0.980 294 Q CA 2.256 58.061 55.803 0.004 0.000 0.832 294 Q CB -0.165 28.586 28.738 0.021 0.000 0.897 294 Q HN 0.640 nan 8.270 nan 0.000 0.427 295 E N -0.309 119.893 120.200 0.003 0.000 2.110 295 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 295 E C 0.702 177.200 176.600 -0.170 0.000 0.988 295 E CA 0.696 57.087 56.400 -0.016 0.000 0.804 295 E CB -0.261 29.499 29.700 0.100 0.000 0.745 295 E HN 0.017 nan 8.360 nan 0.000 0.458 296 R N 2.200 122.499 120.500 -0.335 0.000 2.408 296 R HA 0.187 4.526 4.340 -0.002 0.000 0.308 296 R C 0.057 176.163 176.300 -0.324 0.000 1.210 296 R CA 0.258 55.988 56.100 -0.616 0.000 1.115 296 R CB 0.147 29.645 30.300 -1.337 0.000 1.127 296 R HN 0.229 nan 8.270 nan 0.000 0.523 297 G N 0.000 108.666 108.800 -0.223 0.000 5.446 297 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 297 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 297 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925