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 1zp4_1_B DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFQFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGA NSGERDRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLX XXXXXXEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGANRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK FADMTNVRIP AWMAQMFDGL DDDAETRKLV DATA SEQUENCE GANIAMDMVK ILSREGVKDF HFYTLNRAEM SYAICHTLGV RP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.772 175.800 -0.047 0.000 0.967 3 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 3 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 4 F N -0.403 119.525 119.950 -0.036 0.000 2.043 4 F HA -0.238 4.290 4.527 0.001 0.000 0.297 4 F C 2.432 178.189 175.800 -0.071 0.000 1.121 4 F CA 2.850 60.783 58.000 -0.111 0.000 1.199 4 F CB -0.875 37.958 39.000 -0.278 0.000 0.968 4 F HN 0.412 nan 8.300 nan 0.000 0.478 5 H N -0.196 118.904 119.070 0.050 0.000 2.352 5 H HA -0.050 4.507 4.556 0.001 0.000 0.299 5 H C 2.647 178.002 175.328 0.045 0.000 1.097 5 H CA 1.430 57.500 56.048 0.037 0.000 1.311 5 H CB -1.114 28.662 29.762 0.023 0.000 1.377 5 H HN 0.519 nan 8.280 nan 0.000 0.504 6 A N 0.272 123.204 122.820 0.187 0.000 1.877 6 A HA -0.178 4.143 4.320 0.001 0.000 0.216 6 A C 2.786 180.420 177.584 0.083 0.000 1.186 6 A CA 1.897 54.007 52.037 0.121 0.000 0.620 6 A CB -0.847 18.224 19.000 0.120 0.000 0.822 6 A HN 0.391 nan 8.150 nan 0.000 0.443 7 S N -1.144 114.611 115.700 0.090 0.000 2.368 7 S HA -0.222 4.248 4.470 0.001 0.000 0.225 7 S C 2.255 176.885 174.600 0.050 0.000 1.030 7 S CA 1.627 59.864 58.200 0.061 0.000 0.999 7 S CB -0.401 62.841 63.200 0.069 0.000 0.844 7 S HN 0.590 nan 8.310 nan 0.000 0.459 8 Q N 1.051 120.885 119.800 0.058 0.000 2.135 8 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 8 Q C 2.375 178.407 176.000 0.053 0.000 0.981 8 Q CA 1.377 57.214 55.803 0.056 0.000 0.856 8 Q CB -0.346 28.435 28.738 0.073 0.000 0.902 8 Q HN 0.565 nan 8.270 nan 0.000 0.425 9 R N 0.127 120.662 120.500 0.058 0.000 2.066 9 R HA -0.135 4.205 4.340 0.001 0.000 0.232 9 R C 1.540 177.858 176.300 0.029 0.000 1.131 9 R CA 1.722 57.846 56.100 0.041 0.000 0.955 9 R CB -0.108 30.215 30.300 0.038 0.000 0.851 9 R HN 0.245 nan 8.270 nan 0.000 0.432 10 D N 0.413 120.829 120.400 0.026 0.000 2.144 10 D HA -0.143 4.498 4.640 0.001 0.000 0.199 10 D C 1.718 178.028 176.300 0.017 0.000 0.984 10 D CA 1.465 55.474 54.000 0.016 0.000 0.834 10 D CB -0.189 40.617 40.800 0.010 0.000 0.955 10 D HN 0.395 nan 8.370 nan 0.000 0.465 11 A N 0.712 123.546 122.820 0.023 0.000 1.873 11 A HA -0.122 4.199 4.320 0.001 0.000 0.215 11 A C 2.187 179.786 177.584 0.025 0.000 1.186 11 A CA 0.810 52.861 52.037 0.023 0.000 0.616 11 A CB -0.707 18.309 19.000 0.027 0.000 0.823 11 A HN 0.171 nan 8.150 nan 0.000 0.442 12 L N 0.425 121.665 121.223 0.030 0.000 2.017 12 L HA -0.175 4.166 4.340 0.001 0.000 0.208 12 L C 1.978 178.863 176.870 0.025 0.000 1.073 12 L CA 2.104 56.963 54.840 0.033 0.000 0.745 12 L CB -0.789 41.293 42.059 0.037 0.000 0.894 12 L HN 0.347 nan 8.230 nan 0.000 0.432 13 N N -0.876 117.836 118.700 0.019 0.000 2.120 13 N HA -0.222 4.518 4.740 0.001 0.000 0.188 13 N C 1.819 177.334 175.510 0.008 0.000 1.024 13 N CA 1.211 54.268 53.050 0.012 0.000 0.852 13 N CB -0.319 38.173 38.487 0.010 0.000 1.003 13 N HN 0.374 nan 8.380 nan 0.000 0.424 14 Q N 0.661 120.466 119.800 0.010 0.000 2.119 14 Q HA 0.087 4.427 4.340 0.001 0.000 0.201 14 Q C 1.802 177.807 176.000 0.008 0.000 0.972 14 Q CA 1.433 57.239 55.803 0.006 0.000 0.847 14 Q CB -0.357 28.385 28.738 0.007 0.000 0.903 14 Q HN 0.201 nan 8.270 nan 0.000 0.433 15 S N 0.156 115.865 115.700 0.015 0.000 2.368 15 S HA -0.122 4.349 4.470 0.001 0.000 0.225 15 S C 1.636 176.246 174.600 0.017 0.000 1.030 15 S CA 1.105 59.317 58.200 0.019 0.000 0.999 15 S CB -0.450 62.767 63.200 0.028 0.000 0.844 15 S HN 0.448 nan 8.310 nan 0.000 0.459 16 L N 1.966 123.198 121.223 0.014 0.000 2.083 16 L HA -0.004 4.336 4.340 0.001 0.000 0.209 16 L C 2.300 179.162 176.870 -0.013 0.000 1.083 16 L CA 1.830 56.673 54.840 0.005 0.000 0.752 16 L CB -0.934 41.124 42.059 -0.000 0.000 0.899 16 L HN 0.251 nan 8.230 nan 0.000 0.433 17 A N -0.991 121.821 122.820 -0.014 0.000 1.972 17 A HA -0.184 4.137 4.320 0.001 0.000 0.219 17 A C 2.082 179.654 177.584 -0.020 0.000 1.169 17 A CA 1.677 53.699 52.037 -0.025 0.000 0.635 17 A CB -0.541 18.449 19.000 -0.017 0.000 0.810 17 A HN 0.643 nan 8.150 nan 0.000 0.446 18 E N -0.124 120.072 120.200 -0.007 0.000 2.481 18 E HA -0.010 4.341 4.350 0.001 0.000 0.195 18 E C 1.527 178.128 176.600 0.002 0.000 1.047 18 E CA 0.755 57.154 56.400 -0.002 0.000 0.867 18 E CB 0.028 29.731 29.700 0.005 0.000 0.858 18 E HN 0.629 nan 8.360 nan 0.000 0.513 19 V N -1.286 118.629 119.914 0.003 0.000 3.541 19 V HA -0.012 4.109 4.120 0.001 0.000 0.267 19 V C 1.032 177.127 176.094 0.001 0.000 1.213 19 V CA -0.098 62.210 62.300 0.013 0.000 1.149 19 V CB -0.637 31.206 31.823 0.033 0.000 0.822 19 V HN 0.074 nan 8.190 nan 0.000 0.462 20 Q N 1.598 121.386 119.800 -0.020 0.000 2.368 20 Q HA 0.266 4.606 4.340 0.001 0.000 0.331 20 Q C 1.263 177.253 176.000 -0.017 0.000 1.086 20 Q CA 1.433 57.215 55.803 -0.035 0.000 1.031 20 Q CB -0.025 28.681 28.738 -0.052 0.000 1.125 20 Q HN 1.069 nan 8.270 nan 0.000 0.389 21 G N 3.248 112.039 108.800 -0.016 0.000 2.143 21 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 21 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 21 G C 0.253 175.160 174.900 0.011 0.000 0.991 21 G CA 0.560 45.659 45.100 -0.002 0.000 0.689 21 G HN 0.730 nan 8.290 nan 0.000 0.522 22 Q N -1.103 118.709 119.800 0.020 0.000 2.126 22 Q HA 0.344 4.684 4.340 0.001 0.000 0.233 22 Q C 0.562 176.594 176.000 0.053 0.000 0.788 22 Q CA -0.302 55.520 55.803 0.033 0.000 0.968 22 Q CB 1.256 30.014 28.738 0.033 0.000 1.163 22 Q HN 0.487 nan 8.270 nan 0.000 0.471 23 I N 2.035 122.643 120.570 0.063 0.000 2.353 23 I HA 0.259 4.429 4.170 0.001 0.000 0.293 23 I C -0.266 175.905 176.117 0.090 0.000 0.992 23 I CA -0.444 60.924 61.300 0.113 0.000 1.268 23 I CB 0.977 39.063 38.000 0.143 0.000 1.387 23 I HN 0.051 nan 8.210 nan 0.000 0.478 24 N N 5.557 124.316 118.700 0.098 0.000 2.430 24 N HA 0.569 5.309 4.740 0.001 0.000 0.292 24 N C -0.495 175.042 175.510 0.045 0.000 1.051 24 N CA -0.295 52.785 53.050 0.050 0.000 0.917 24 N CB 2.788 41.297 38.487 0.037 0.000 1.164 24 N HN 0.452 nan 8.380 nan 0.000 0.484 25 V N -1.204 118.672 119.914 -0.062 0.000 3.040 25 V HA 0.913 5.034 4.120 0.001 0.000 0.312 25 V C -0.223 175.562 176.094 -0.516 0.000 1.115 25 V CA -0.870 61.320 62.300 -0.183 0.000 0.998 25 V CB 1.758 33.483 31.823 -0.163 0.000 1.042 25 V HN 0.724 nan 8.190 nan 0.000 0.433 26 S N 1.424 116.699 115.700 -0.709 0.000 2.564 26 S HA 0.874 5.344 4.470 0.001 0.000 0.274 26 S C -1.250 172.771 174.600 -0.966 0.000 1.124 26 S CA -0.629 56.994 58.200 -0.960 0.000 0.869 26 S CB 1.641 64.039 63.200 -1.338 0.000 1.105 26 S HN 0.767 nan 8.310 nan 0.000 0.472 27 F N 0.732 120.474 119.950 -0.347 0.000 2.520 27 F HA 0.589 5.117 4.527 0.001 0.000 0.322 27 F C 0.240 175.637 175.800 -0.672 0.000 1.103 27 F CA -0.716 56.971 58.000 -0.521 0.000 0.926 27 F CB 2.161 40.869 39.000 -0.488 0.000 1.154 27 F HN 0.648 nan 8.300 nan 0.000 0.453 28 Q N 3.108 122.545 119.800 -0.604 0.000 2.316 28 Q HA 0.598 4.938 4.340 0.001 0.000 0.264 28 Q C -1.782 173.890 176.000 -0.546 0.000 0.987 28 Q CA -0.429 55.165 55.803 -0.350 0.000 0.852 28 Q CB 1.363 30.091 28.738 -0.016 0.000 1.287 28 Q HN 0.640 nan 8.270 nan 0.000 0.448 29 F N 2.458 122.442 119.950 0.058 0.000 2.639 29 F HA 0.651 5.178 4.527 0.001 0.000 0.339 29 F C -0.456 175.348 175.800 0.006 0.000 1.071 29 F CA -1.030 56.934 58.000 -0.060 0.000 0.994 29 F CB 1.279 40.160 39.000 -0.199 0.000 1.341 29 F HN 0.523 nan 8.300 nan 0.000 0.498 30 F N -1.275 118.757 119.950 0.136 0.000 2.588 30 F HA 0.797 5.325 4.527 0.001 0.000 0.314 30 F C -3.295 172.525 175.800 0.032 0.000 1.069 30 F CA -3.636 54.393 58.000 0.048 0.000 0.931 30 F CB 0.648 39.660 39.000 0.019 0.000 1.260 30 F HN 0.035 nan 8.300 nan 0.000 0.465 31 P HA 0.208 nan 4.420 nan 0.000 0.263 31 P C -2.578 174.817 177.300 0.158 0.000 1.195 31 P CA -0.462 62.717 63.100 0.132 0.000 0.762 31 P CB 0.200 32.006 31.700 0.178 0.000 0.799 32 P HA 0.154 nan 4.420 nan 0.000 0.268 32 P C 0.401 177.771 177.300 0.116 0.000 1.205 32 P CA 0.117 63.232 63.100 0.025 0.000 0.771 32 P CB 0.684 32.352 31.700 -0.053 0.000 0.858 33 R N 0.254 120.841 120.500 0.144 0.000 2.397 33 R HA 0.184 4.525 4.340 0.001 0.000 0.241 33 R C 0.516 176.863 176.300 0.079 0.000 0.914 33 R CA 0.277 56.443 56.100 0.110 0.000 1.071 33 R CB 0.236 30.602 30.300 0.110 0.000 1.116 33 R HN 0.581 nan 8.270 nan 0.000 0.524 34 T N -5.655 108.943 114.554 0.073 0.000 2.816 34 T HA 0.438 4.788 4.350 0.001 0.000 0.299 34 T C 1.042 175.774 174.700 0.052 0.000 1.230 34 T CA -0.225 61.909 62.100 0.056 0.000 1.007 34 T CB 1.525 70.423 68.868 0.050 0.000 1.289 34 T HN -0.049 nan 8.240 nan 0.000 0.508 35 S N 0.332 116.059 115.700 0.045 0.000 2.368 35 S HA -0.082 4.388 4.470 0.001 0.000 0.225 35 S C 1.717 176.342 174.600 0.042 0.000 1.030 35 S CA 1.943 60.170 58.200 0.045 0.000 0.999 35 S CB -0.860 62.360 63.200 0.034 0.000 0.844 35 S HN 0.813 nan 8.310 nan 0.000 0.459 36 E N 0.316 120.535 120.200 0.033 0.000 2.051 36 E HA -0.109 4.241 4.350 0.001 0.000 0.192 36 E C 1.949 178.559 176.600 0.017 0.000 0.991 36 E CA 1.383 57.798 56.400 0.024 0.000 0.799 36 E CB -0.320 29.393 29.700 0.022 0.000 0.748 36 E HN 0.671 nan 8.360 nan 0.000 0.449 37 M N 0.617 120.229 119.600 0.020 0.000 2.229 37 M HA -0.084 4.397 4.480 0.001 0.000 0.264 37 M C 1.863 178.129 176.300 -0.056 0.000 1.063 37 M CA 1.551 56.844 55.300 -0.012 0.000 1.114 37 M CB -0.153 32.465 32.600 0.029 0.000 1.387 37 M HN 0.010 nan 8.290 nan 0.000 0.420 38 E N -0.089 120.115 120.200 0.006 0.000 2.051 38 E HA -0.268 4.083 4.350 0.001 0.000 0.192 38 E C 2.094 178.766 176.600 0.120 0.000 0.991 38 E CA 2.051 58.487 56.400 0.060 0.000 0.799 38 E CB -0.398 29.394 29.700 0.154 0.000 0.748 38 E HN 0.741 nan 8.360 nan 0.000 0.449 39 Q N -0.664 119.198 119.800 0.103 0.000 2.050 39 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 39 Q C 1.989 178.009 176.000 0.032 0.000 0.980 39 Q CA 2.191 58.056 55.803 0.104 0.000 0.840 39 Q CB -0.222 28.548 28.738 0.054 0.000 0.898 39 Q HN 0.315 nan 8.270 nan 0.000 0.424 40 T N 1.690 116.226 114.554 -0.030 0.000 2.684 40 T HA -0.185 4.165 4.350 0.001 0.000 0.267 40 T C 1.724 176.327 174.700 -0.161 0.000 1.036 40 T CA 1.348 63.402 62.100 -0.076 0.000 1.148 40 T CB -0.372 68.453 68.868 -0.072 0.000 0.863 40 T HN 0.260 nan 8.240 nan 0.000 0.436 41 L N -0.118 120.938 121.223 -0.279 0.000 1.989 41 L HA -0.032 4.308 4.340 0.001 0.000 0.211 41 L C 2.033 178.533 176.870 -0.617 0.000 1.071 41 L CA 1.725 56.246 54.840 -0.532 0.000 0.749 41 L CB -0.891 40.710 42.059 -0.763 0.000 0.890 41 L HN 0.414 nan 8.230 nan 0.000 0.431 42 W N -0.200 120.980 121.300 -0.200 0.000 2.374 42 W HA -0.147 4.513 4.660 0.000 0.000 0.288 42 W C 2.408 178.830 176.519 -0.162 0.000 1.218 42 W CA 0.793 58.028 57.345 -0.185 0.000 1.245 42 W CB -0.561 28.821 29.460 -0.129 0.000 1.126 42 W HN 0.240 nan 8.180 nan 0.000 0.545 43 N N -0.088 118.619 118.700 0.011 0.000 2.142 43 N HA -0.134 4.606 4.740 0.001 0.000 0.186 43 N C 1.714 177.166 175.510 -0.097 0.000 1.023 43 N CA 1.787 54.818 53.050 -0.031 0.000 0.852 43 N CB -0.932 37.529 38.487 -0.044 0.000 0.998 43 N HN -0.020 nan 8.380 nan 0.000 0.424 44 S N 0.992 116.599 115.700 -0.155 0.000 2.368 44 S HA 0.053 4.523 4.470 0.001 0.000 0.224 44 S C 2.092 176.575 174.600 -0.195 0.000 1.029 44 S CA 0.486 58.588 58.200 -0.164 0.000 0.988 44 S CB -0.125 62.997 63.200 -0.130 0.000 0.838 44 S HN 0.258 nan 8.310 nan 0.000 0.462 45 I N 1.779 122.152 120.570 -0.330 0.000 2.226 45 I HA -0.210 3.960 4.170 0.001 0.000 0.245 45 I C 2.011 178.073 176.117 -0.091 0.000 1.100 45 I CA 1.184 62.285 61.300 -0.330 0.000 1.374 45 I CB -0.362 37.364 38.000 -0.456 0.000 1.057 45 I HN 0.195 nan 8.210 nan 0.000 0.413 46 D N 0.311 120.688 120.400 -0.037 0.000 2.117 46 D HA -0.152 4.488 4.640 0.001 0.000 0.198 46 D C 2.280 178.570 176.300 -0.017 0.000 0.982 46 D CA 0.847 54.849 54.000 0.002 0.000 0.828 46 D CB -0.285 40.522 40.800 0.012 0.000 0.967 46 D HN 0.097 nan 8.370 nan 0.000 0.464 47 R N 0.759 121.220 120.500 -0.065 0.000 2.073 47 R HA -0.021 4.320 4.340 0.001 0.000 0.234 47 R C 2.478 178.773 176.300 -0.007 0.000 1.134 47 R CA 0.685 56.729 56.100 -0.093 0.000 0.952 47 R CB -0.837 29.344 30.300 -0.198 0.000 0.850 47 R HN 0.264 nan 8.270 nan 0.000 0.433 48 L N 0.772 121.952 121.223 -0.072 0.000 2.156 48 L HA -0.102 4.238 4.340 0.001 0.000 0.208 48 L C 2.400 179.302 176.870 0.054 0.000 1.095 48 L CA 1.314 56.065 54.840 -0.149 0.000 0.770 48 L CB -0.521 41.181 42.059 -0.595 0.000 0.914 48 L HN 0.237 nan 8.230 nan 0.000 0.439 49 S N -0.487 115.263 115.700 0.083 0.000 2.419 49 S HA -0.186 4.284 4.470 0.001 0.000 0.233 49 S C 2.119 176.799 174.600 0.134 0.000 1.016 49 S CA 1.158 59.442 58.200 0.140 0.000 0.974 49 S CB -0.616 62.647 63.200 0.105 0.000 0.786 49 S HN 0.542 nan 8.310 nan 0.000 0.492 50 S N 1.688 117.459 115.700 0.120 0.000 2.507 50 S HA 0.129 4.599 4.470 0.001 0.000 0.235 50 S C 1.545 176.222 174.600 0.128 0.000 0.988 50 S CA 0.587 58.859 58.200 0.120 0.000 0.944 50 S CB -0.789 62.489 63.200 0.129 0.000 0.762 50 S HN 0.603 nan 8.310 nan 0.000 0.526 51 L N 0.256 121.570 121.223 0.152 0.000 2.591 51 L HA 0.284 4.624 4.340 0.001 0.000 0.228 51 L C 1.415 178.360 176.870 0.125 0.000 1.133 51 L CA 0.323 55.236 54.840 0.122 0.000 0.880 51 L CB -1.155 40.990 42.059 0.143 0.000 1.033 51 L HN 0.500 nan 8.230 nan 0.000 0.450 52 K N 0.367 120.851 120.400 0.139 0.000 3.419 52 K HA -0.161 4.159 4.320 0.001 0.000 0.272 52 K C -2.213 174.447 176.600 0.101 0.000 0.973 52 K CA 0.753 57.109 56.287 0.114 0.000 0.749 52 K CB -3.080 29.467 32.500 0.078 0.000 1.403 52 K HN 0.373 nan 8.250 nan 0.000 0.456 53 P HA 0.294 nan 4.420 nan 0.000 0.272 53 P C 1.183 178.491 177.300 0.014 0.000 1.223 53 P CA 0.506 63.602 63.100 -0.007 0.000 0.784 53 P CB 1.099 32.782 31.700 -0.028 0.000 0.923 54 K N 2.189 122.566 120.400 -0.038 0.000 2.097 54 K HA -0.032 4.289 4.320 0.001 0.000 0.206 54 K C 0.985 177.752 176.600 0.278 0.000 1.049 54 K CA 1.825 58.180 56.287 0.114 0.000 0.933 54 K CB -0.872 31.724 32.500 0.158 0.000 0.717 54 K HN 0.769 nan 8.250 nan 0.000 0.442 55 F N -4.004 116.007 119.950 0.101 0.000 2.858 55 F HA 0.520 5.047 4.527 0.000 0.000 0.319 55 F C -0.971 174.923 175.800 0.156 0.000 1.166 55 F CA -1.424 56.663 58.000 0.146 0.000 0.899 55 F CB 0.954 40.073 39.000 0.198 0.000 1.332 55 F HN 0.147 nan 8.300 nan 0.000 0.461 56 V N -0.425 119.734 119.914 0.408 0.000 3.078 56 V HA 0.973 5.094 4.120 0.001 0.000 0.311 56 V C -0.774 175.610 176.094 0.483 0.000 1.138 56 V CA -0.306 62.209 62.300 0.359 0.000 1.007 56 V CB 1.079 33.207 31.823 0.509 0.000 1.045 56 V HN 1.640 nan 8.190 nan 0.000 0.432 57 S N 0.852 116.815 115.700 0.438 0.000 2.627 57 S HA 0.928 5.398 4.470 0.001 0.000 0.283 57 S C -1.110 173.688 174.600 0.329 0.000 1.127 57 S CA -0.751 57.708 58.200 0.431 0.000 0.863 57 S CB 1.874 65.458 63.200 0.640 0.000 1.121 57 S HN 1.464 nan 8.310 nan 0.000 0.479 58 V N 2.248 122.297 119.914 0.224 0.000 2.525 58 V HA 0.550 4.671 4.120 0.001 0.000 0.299 58 V C 0.570 176.576 176.094 -0.147 0.000 1.034 58 V CA -0.496 61.860 62.300 0.093 0.000 0.863 58 V CB 1.531 33.454 31.823 0.166 0.000 0.999 58 V HN 1.191 nan 8.190 nan 0.000 0.423 59 T N 1.494 115.876 114.554 -0.286 0.000 2.802 59 T HA 0.405 4.756 4.350 0.001 0.000 0.305 59 T C -0.669 174.112 174.700 0.135 0.000 1.053 59 T CA -0.080 61.855 62.100 -0.276 0.000 1.058 59 T CB 0.815 69.629 68.868 -0.089 0.000 0.988 59 T HN 0.765 nan 8.240 nan 0.000 0.539 60 Y N 0.166 120.530 120.300 0.107 0.000 2.333 60 Y HA 0.510 5.060 4.550 0.001 0.000 0.324 60 Y C 0.171 176.148 175.900 0.128 0.000 1.033 60 Y CA -1.011 57.175 58.100 0.143 0.000 1.224 60 Y CB 0.760 39.336 38.460 0.193 0.000 1.120 60 Y HN 1.099 nan 8.280 nan 0.000 0.457 61 G N 4.381 112.844 108.800 -0.562 0.000 2.298 61 G HA2 0.381 4.341 3.960 0.001 0.000 0.263 61 G HA3 0.381 4.341 3.960 0.001 0.000 0.263 61 G C 0.075 174.522 174.900 -0.754 0.000 1.229 61 G CA 0.086 44.901 45.100 -0.476 0.000 0.976 61 G HN 0.993 nan 8.290 nan 0.000 0.459 62 A N 3.750 126.355 122.820 -0.359 0.000 2.483 62 A HA 0.369 4.690 4.320 0.001 0.000 0.238 62 A C 1.314 178.829 177.584 -0.115 0.000 1.070 62 A CA 0.212 52.156 52.037 -0.155 0.000 0.770 62 A CB 0.060 19.068 19.000 0.012 0.000 1.008 62 A HN 1.114 nan 8.150 nan 0.000 0.497 63 N N -0.062 118.632 118.700 -0.011 0.000 2.828 63 N HA -0.240 4.500 4.740 0.001 0.000 0.248 63 N C 1.107 176.605 175.510 -0.020 0.000 1.044 63 N CA 1.639 54.691 53.050 0.004 0.000 0.851 63 N CB -1.760 36.720 38.487 -0.012 0.000 1.136 63 N HN 1.067 nan 8.380 nan 0.000 0.572 64 S N -1.087 114.568 115.700 -0.075 0.000 2.421 64 S HA 0.286 4.757 4.470 0.001 0.000 0.224 64 S C 1.621 176.242 174.600 0.035 0.000 1.035 64 S CA 1.480 59.642 58.200 -0.064 0.000 0.953 64 S CB 0.167 63.262 63.200 -0.174 0.000 0.810 64 S HN 1.204 nan 8.310 nan 0.000 0.497 65 G N 1.150 110.033 108.800 0.139 0.000 2.143 65 G HA2 -0.237 3.724 3.960 0.001 0.000 0.248 65 G HA3 -0.237 3.724 3.960 0.001 0.000 0.248 65 G C 0.069 175.063 174.900 0.157 0.000 0.991 65 G CA 0.374 45.568 45.100 0.157 0.000 0.689 65 G HN 0.615 nan 8.290 nan 0.000 0.522 66 E N -0.266 120.075 120.200 0.235 0.000 2.499 66 E HA 0.212 4.562 4.350 0.001 0.000 0.207 66 E C 2.088 178.843 176.600 0.258 0.000 1.034 66 E CA -0.742 55.771 56.400 0.188 0.000 1.098 66 E CB 0.147 29.923 29.700 0.126 0.000 1.148 66 E HN 0.262 nan 8.360 nan 0.000 0.447 67 R N 0.882 121.504 120.500 0.203 0.000 2.103 67 R HA -0.192 4.149 4.340 0.001 0.000 0.242 67 R C 1.590 177.615 176.300 -0.458 0.000 1.142 67 R CA 1.538 57.504 56.100 -0.222 0.000 0.960 67 R CB -0.284 29.744 30.300 -0.453 0.000 0.858 67 R HN 0.282 nan 8.270 nan 0.000 0.439 68 D N 0.333 120.548 120.400 -0.307 0.000 2.158 68 D HA -0.166 4.474 4.640 0.001 0.000 0.197 68 D C 1.921 178.200 176.300 -0.035 0.000 0.995 68 D CA 1.172 55.042 54.000 -0.217 0.000 0.846 68 D CB 0.098 40.854 40.800 -0.072 0.000 0.941 68 D HN 0.015 nan 8.370 nan 0.000 0.456 69 R N -0.273 120.251 120.500 0.040 0.000 2.073 69 R HA -0.062 4.279 4.340 0.001 0.000 0.234 69 R C 2.438 178.840 176.300 0.170 0.000 1.134 69 R CA 1.446 57.614 56.100 0.114 0.000 0.952 69 R CB -1.402 28.973 30.300 0.126 0.000 0.850 69 R HN 0.273 nan 8.270 nan 0.000 0.433 70 T N 0.670 115.352 114.554 0.213 0.000 2.684 70 T HA -0.146 4.204 4.350 0.001 0.000 0.267 70 T C 1.724 176.655 174.700 0.385 0.000 1.036 70 T CA 1.552 63.837 62.100 0.308 0.000 1.148 70 T CB -0.371 68.746 68.868 0.414 0.000 0.863 70 T HN 0.536 nan 8.240 nan 0.000 0.436 71 H N 0.127 119.321 119.070 0.207 0.000 2.353 71 H HA -0.031 4.526 4.556 0.001 0.000 0.300 71 H C 2.787 178.225 175.328 0.183 0.000 1.090 71 H CA 1.074 57.258 56.048 0.227 0.000 1.327 71 H CB -0.092 29.762 29.762 0.154 0.000 1.383 71 H HN 0.274 nan 8.280 nan 0.000 0.508 72 S N 0.495 116.363 115.700 0.281 0.000 2.356 72 S HA -0.120 4.351 4.470 0.001 0.000 0.223 72 S C 2.159 176.902 174.600 0.238 0.000 1.032 72 S CA 0.887 59.214 58.200 0.211 0.000 1.005 72 S CB -0.123 63.175 63.200 0.164 0.000 0.867 72 S HN 0.214 nan 8.310 nan 0.000 0.449 73 I N 2.194 122.912 120.570 0.248 0.000 2.226 73 I HA -0.129 4.042 4.170 0.001 0.000 0.245 73 I C 2.273 178.538 176.117 0.246 0.000 1.100 73 I CA 1.057 62.516 61.300 0.264 0.000 1.374 73 I CB -1.298 36.774 38.000 0.121 0.000 1.057 73 I HN 0.349 nan 8.210 nan 0.000 0.413 74 I N 1.449 122.148 120.570 0.216 0.000 2.163 74 I HA -0.313 3.857 4.170 0.001 0.000 0.243 74 I C 2.955 179.182 176.117 0.184 0.000 1.085 74 I CA 1.981 63.393 61.300 0.187 0.000 1.347 74 I CB -1.485 36.619 38.000 0.174 0.000 1.044 74 I HN 0.250 nan 8.210 nan 0.000 0.408 75 K N 1.045 121.559 120.400 0.189 0.000 2.026 75 K HA -0.109 4.212 4.320 0.001 0.000 0.208 75 K C 2.320 179.006 176.600 0.143 0.000 1.048 75 K CA 1.551 57.927 56.287 0.149 0.000 0.929 75 K CB -1.807 30.774 32.500 0.136 0.000 0.713 75 K HN 0.501 nan 8.250 nan 0.000 0.439 76 G N 0.915 109.830 108.800 0.191 0.000 2.440 76 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 76 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 76 G C 1.819 176.864 174.900 0.243 0.000 1.154 76 G CA 1.119 46.318 45.100 0.165 0.000 0.767 76 G HN 0.527 nan 8.290 nan 0.000 0.552 77 I N 0.277 121.054 120.570 0.344 0.000 2.179 77 I HA -0.157 4.013 4.170 0.001 0.000 0.242 77 I C 2.837 179.056 176.117 0.171 0.000 1.088 77 I CA 1.305 62.769 61.300 0.273 0.000 1.357 77 I CB -0.192 37.912 38.000 0.173 0.000 1.051 77 I HN 0.125 nan 8.210 nan 0.000 0.409 78 K N 0.608 121.093 120.400 0.141 0.000 2.032 78 K HA -0.194 4.126 4.320 0.001 0.000 0.209 78 K C 1.690 178.336 176.600 0.077 0.000 1.048 78 K CA 1.698 58.047 56.287 0.103 0.000 0.927 78 K CB -0.206 32.348 32.500 0.089 0.000 0.712 78 K HN 0.301 nan 8.250 nan 0.000 0.441 79 D N -0.033 120.407 120.400 0.065 0.000 2.183 79 D HA -0.124 4.516 4.640 0.001 0.000 0.203 79 D C 1.854 178.166 176.300 0.021 0.000 0.969 79 D CA 0.890 54.909 54.000 0.032 0.000 0.842 79 D CB -0.006 40.801 40.800 0.011 0.000 0.957 79 D HN 0.167 nan 8.370 nan 0.000 0.484 80 R N 0.333 120.854 120.500 0.035 0.000 2.140 80 R HA -0.046 4.294 4.340 0.001 0.000 0.213 80 R C 1.708 178.040 176.300 0.054 0.000 1.059 80 R CA 1.499 57.614 56.100 0.025 0.000 1.000 80 R CB 0.240 30.555 30.300 0.026 0.000 0.910 80 R HN 0.260 nan 8.270 nan 0.000 0.455 81 T N -5.366 109.237 114.554 0.081 0.000 2.955 81 T HA 0.228 4.579 4.350 0.001 0.000 0.251 81 T C 1.223 175.970 174.700 0.078 0.000 1.002 81 T CA 0.563 62.713 62.100 0.083 0.000 0.970 81 T CB 0.902 69.834 68.868 0.108 0.000 1.091 81 T HN 0.284 nan 8.240 nan 0.000 0.495 82 G N 1.742 110.587 108.800 0.076 0.000 2.162 82 G HA2 -0.205 3.756 3.960 0.001 0.000 0.260 82 G HA3 -0.205 3.756 3.960 0.001 0.000 0.260 82 G C -0.048 174.903 174.900 0.085 0.000 0.976 82 G CA 0.390 45.531 45.100 0.068 0.000 0.655 82 G HN 0.667 nan 8.290 nan 0.000 0.533 83 L N 0.233 121.522 121.223 0.110 0.000 2.439 83 L HA 0.472 4.812 4.340 0.001 0.000 0.261 83 L C 1.020 177.979 176.870 0.148 0.000 1.153 83 L CA -0.683 54.240 54.840 0.137 0.000 0.808 83 L CB 0.867 43.027 42.059 0.169 0.000 1.126 83 L HN 0.326 nan 8.230 nan 0.000 0.460 84 E N 1.397 121.704 120.200 0.178 0.000 2.257 84 E HA 0.378 4.728 4.350 0.001 0.000 0.278 84 E C -0.985 175.753 176.600 0.231 0.000 1.049 84 E CA -0.505 56.008 56.400 0.188 0.000 0.876 84 E CB 0.977 30.812 29.700 0.225 0.000 1.035 84 E HN 0.599 nan 8.360 nan 0.000 0.419 85 A N 3.849 126.770 122.820 0.169 0.000 2.304 85 A HA 0.661 4.982 4.320 0.001 0.000 0.314 85 A C -0.733 176.891 177.584 0.067 0.000 1.187 85 A CA -0.390 51.748 52.037 0.169 0.000 0.810 85 A CB 1.472 20.568 19.000 0.159 0.000 1.183 85 A HN 0.659 nan 8.150 nan 0.000 0.487 86 A N 5.006 127.836 122.820 0.016 0.000 2.271 86 A HA 0.800 5.121 4.320 0.001 0.000 0.317 86 A C -2.694 174.859 177.584 -0.052 0.000 1.245 86 A CA -1.736 50.181 52.037 -0.201 0.000 0.857 86 A CB 0.499 19.030 19.000 -0.782 0.000 1.175 86 A HN 0.581 nan 8.150 nan 0.000 0.512 87 P HA 0.197 nan 4.420 nan 0.000 0.282 87 P C -0.781 176.574 177.300 0.092 0.000 1.249 87 P CA -0.028 63.061 63.100 -0.018 0.000 0.806 87 P CB 0.664 32.182 31.700 -0.303 0.000 0.984 88 H N 1.295 120.406 119.070 0.068 0.000 2.525 88 H HA 0.407 4.963 4.556 0.001 0.000 0.339 88 H C -0.392 175.031 175.328 0.158 0.000 1.109 88 H CA -0.648 55.467 56.048 0.111 0.000 1.352 88 H CB 1.411 31.291 29.762 0.197 0.000 1.461 88 H HN 0.273 nan 8.280 nan 0.000 0.533 89 L N 2.777 124.126 121.223 0.210 0.000 2.410 89 L HA 0.265 4.605 4.340 0.001 0.000 0.270 89 L C -0.247 176.739 176.870 0.194 0.000 0.983 89 L CA -0.416 54.534 54.840 0.183 0.000 0.822 89 L CB 1.965 44.079 42.059 0.091 0.000 1.285 89 L HN 0.723 nan 8.230 nan 0.000 0.409 90 T N 0.110 114.823 114.554 0.265 0.000 2.918 90 T HA 0.448 4.799 4.350 0.001 0.000 0.286 90 T C 0.833 175.624 174.700 0.151 0.000 1.026 90 T CA -0.135 62.099 62.100 0.223 0.000 1.031 90 T CB 1.278 70.321 68.868 0.291 0.000 1.046 90 T HN 0.882 nan 8.240 nan 0.000 0.479 91 C N 0.922 120.280 119.300 0.097 0.000 3.183 91 C HA 0.457 4.917 4.460 0.001 0.000 0.285 91 C C 1.973 176.983 174.990 0.033 0.000 1.313 91 C CA -0.464 58.588 59.018 0.058 0.000 1.711 91 C CB -1.881 25.880 27.740 0.034 0.000 2.135 91 C HN 0.841 nan 8.230 nan 0.000 0.651 92 I N 3.713 124.305 120.570 0.036 0.000 2.830 92 I HA -0.012 4.159 4.170 0.001 0.000 0.263 92 I C 1.355 177.487 176.117 0.024 0.000 1.230 92 I CA 1.602 62.903 61.300 0.001 0.000 1.480 92 I CB -0.183 37.812 38.000 -0.008 0.000 1.095 92 I HN 0.503 nan 8.210 nan 0.000 0.455 93 D N -0.190 120.252 120.400 0.070 0.000 2.593 93 D HA 0.446 5.087 4.640 0.001 0.000 0.241 93 D C 0.062 176.407 176.300 0.075 0.000 1.257 93 D CA 0.012 54.059 54.000 0.078 0.000 0.828 93 D CB 0.011 40.884 40.800 0.123 0.000 1.049 93 D HN 0.177 nan 8.370 nan 0.000 0.490 94 A N 0.072 122.924 122.820 0.052 0.000 2.594 94 A HA 0.642 4.963 4.320 0.001 0.000 0.295 94 A C -0.079 177.519 177.584 0.023 0.000 1.071 94 A CA -0.607 51.453 52.037 0.038 0.000 0.685 94 A CB 1.197 20.220 19.000 0.039 0.000 1.285 94 A HN 0.147 nan 8.150 nan 0.000 0.405 95 T N -0.486 114.078 114.554 0.017 0.000 2.874 95 T HA 0.539 4.890 4.350 0.001 0.000 0.281 95 T C -1.954 172.754 174.700 0.014 0.000 0.994 95 T CA -1.388 60.720 62.100 0.013 0.000 1.015 95 T CB 0.915 69.789 68.868 0.011 0.000 1.028 95 T HN 0.218 nan 8.240 nan 0.000 0.523 96 P HA -0.094 nan 4.420 nan 0.000 0.216 96 P C 1.153 178.463 177.300 0.016 0.000 1.153 96 P CA 1.038 64.147 63.100 0.016 0.000 0.858 96 P CB 0.023 31.732 31.700 0.014 0.000 0.789 97 D N -0.487 119.921 120.400 0.013 0.000 2.117 97 D HA -0.156 4.484 4.640 0.001 0.000 0.197 97 D C 1.873 178.180 176.300 0.013 0.000 0.987 97 D CA 1.134 55.141 54.000 0.013 0.000 0.829 97 D CB -0.404 40.403 40.800 0.010 0.000 0.961 97 D HN 0.339 nan 8.370 nan 0.000 0.460 98 E N 0.337 120.544 120.200 0.011 0.000 2.077 98 E HA -0.109 4.242 4.350 0.001 0.000 0.193 98 E C 2.402 179.007 176.600 0.008 0.000 0.989 98 E CA 0.438 56.843 56.400 0.008 0.000 0.800 98 E CB -0.057 29.647 29.700 0.008 0.000 0.746 98 E HN 0.250 nan 8.360 nan 0.000 0.452 99 L N 0.496 121.728 121.223 0.015 0.000 2.093 99 L HA -0.162 4.179 4.340 0.001 0.000 0.208 99 L C 2.518 179.406 176.870 0.030 0.000 1.085 99 L CA 1.094 55.947 54.840 0.021 0.000 0.755 99 L CB -0.298 41.775 42.059 0.025 0.000 0.904 99 L HN 0.054 nan 8.230 nan 0.000 0.435 100 R N -0.795 119.724 120.500 0.032 0.000 2.092 100 R HA -0.102 4.239 4.340 0.001 0.000 0.231 100 R C 2.268 178.597 176.300 0.048 0.000 1.119 100 R CA 1.734 57.862 56.100 0.046 0.000 0.970 100 R CB -0.656 29.664 30.300 0.033 0.000 0.864 100 R HN 0.313 nan 8.270 nan 0.000 0.440 101 T N 1.559 116.128 114.554 0.025 0.000 2.737 101 T HA -0.059 4.291 4.350 0.001 0.000 0.265 101 T C 1.948 176.642 174.700 -0.009 0.000 1.038 101 T CA 1.095 63.203 62.100 0.014 0.000 1.144 101 T CB -0.128 68.742 68.868 0.004 0.000 0.866 101 T HN 0.132 nan 8.240 nan 0.000 0.434 102 I N 1.384 121.932 120.570 -0.037 0.000 2.208 102 I HA -0.210 3.960 4.170 0.001 0.000 0.245 102 I C 2.914 178.948 176.117 -0.139 0.000 1.097 102 I CA 1.189 62.398 61.300 -0.152 0.000 1.363 102 I CB -0.493 37.443 38.000 -0.106 0.000 1.051 102 I HN 0.199 nan 8.210 nan 0.000 0.413 103 A N 0.726 123.592 122.820 0.077 0.000 1.877 103 A HA -0.218 4.102 4.320 0.001 0.000 0.216 103 A C 2.376 180.220 177.584 0.433 0.000 1.186 103 A CA 1.615 53.819 52.037 0.280 0.000 0.620 103 A CB -0.563 18.568 19.000 0.218 0.000 0.822 103 A HN 0.264 nan 8.150 nan 0.000 0.443 104 R N -0.162 120.489 120.500 0.251 0.000 2.083 104 R HA -0.128 4.213 4.340 0.001 0.000 0.237 104 R C 1.724 178.167 176.300 0.239 0.000 1.137 104 R CA 1.756 57.994 56.100 0.230 0.000 0.951 104 R CB -0.328 30.040 30.300 0.112 0.000 0.851 104 R HN 0.507 nan 8.270 nan 0.000 0.434 105 D N -0.725 119.741 120.400 0.111 0.000 2.117 105 D HA -0.180 4.460 4.640 0.001 0.000 0.197 105 D C 1.700 178.072 176.300 0.119 0.000 0.987 105 D CA 1.278 55.309 54.000 0.051 0.000 0.829 105 D CB -0.276 40.477 40.800 -0.079 0.000 0.961 105 D HN 0.200 nan 8.370 nan 0.000 0.460 106 Y N 0.190 120.574 120.300 0.140 0.000 2.097 106 Y HA -0.195 4.356 4.550 0.001 0.000 0.282 106 Y C 2.422 178.469 175.900 0.245 0.000 1.152 106 Y CA 0.594 58.779 58.100 0.141 0.000 1.136 106 Y CB -0.856 37.694 38.460 0.150 0.000 0.975 106 Y HN 0.184 nan 8.280 nan 0.000 0.498 107 W N 1.493 123.026 121.300 0.388 0.000 2.338 107 W HA -0.249 4.411 4.660 -0.000 0.000 0.304 107 W C 1.313 177.882 176.519 0.084 0.000 1.212 107 W CA 2.016 59.463 57.345 0.170 0.000 1.264 107 W CB -0.466 28.985 29.460 -0.015 0.000 1.142 107 W HN 0.156 nan 8.180 nan 0.000 0.512 108 N N 0.610 119.480 118.700 0.283 0.000 2.453 108 N HA -0.131 4.609 4.740 0.001 0.000 0.183 108 N C 0.799 176.342 175.510 0.056 0.000 1.041 108 N CA 0.954 54.094 53.050 0.149 0.000 0.900 108 N CB -0.706 37.876 38.487 0.159 0.000 0.961 108 N HN 0.219 nan 8.380 nan 0.000 0.443 109 N N 0.047 118.792 118.700 0.076 0.000 2.268 109 N HA 0.088 4.829 4.740 0.001 0.000 0.204 109 N C 0.844 176.361 175.510 0.012 0.000 1.124 109 N CA 0.378 53.462 53.050 0.057 0.000 0.838 109 N CB 0.607 39.155 38.487 0.101 0.000 0.994 109 N HN 0.262 nan 8.380 nan 0.000 0.489 110 G N 0.693 109.446 108.800 -0.079 0.000 2.143 110 G HA2 -0.221 3.740 3.960 0.001 0.000 0.249 110 G HA3 -0.221 3.740 3.960 0.001 0.000 0.249 110 G C -0.126 174.707 174.900 -0.110 0.000 0.981 110 G CA -0.359 44.650 45.100 -0.152 0.000 0.665 110 G HN 0.222 nan 8.290 nan 0.000 0.528 111 I N 1.376 121.937 120.570 -0.014 0.000 2.281 111 I HA 0.347 4.518 4.170 0.001 0.000 0.293 111 I C 1.022 177.215 176.117 0.128 0.000 1.085 111 I CA -0.401 60.932 61.300 0.055 0.000 1.257 111 I CB 0.838 38.893 38.000 0.092 0.000 1.430 111 I HN 0.047 nan 8.210 nan 0.000 0.489 112 R N 3.846 124.379 120.500 0.056 0.000 2.397 112 R HA 0.185 4.526 4.340 0.001 0.000 0.241 112 R C 0.252 176.787 176.300 0.393 0.000 0.914 112 R CA -0.046 56.137 56.100 0.138 0.000 1.071 112 R CB -0.066 30.121 30.300 -0.189 0.000 1.116 112 R HN 0.629 nan 8.270 nan 0.000 0.524 113 H N 0.040 119.188 119.070 0.131 0.000 2.744 113 H HA 0.529 5.086 4.556 0.002 0.000 0.339 113 H C -1.047 174.211 175.328 -0.116 0.000 1.004 113 H CA -0.567 55.481 56.048 0.000 0.000 1.257 113 H CB 1.184 30.869 29.762 -0.128 0.000 1.552 113 H HN -0.110 nan 8.280 nan 0.000 0.522 114 I N 5.443 126.077 120.570 0.107 0.000 2.545 114 I HA 0.186 4.356 4.170 0.001 0.000 0.292 114 I C -0.537 175.506 176.117 -0.123 0.000 1.040 114 I CA -1.207 59.983 61.300 -0.183 0.000 1.068 114 I CB 2.385 40.164 38.000 -0.369 0.000 1.251 114 I HN 0.343 nan 8.210 nan 0.000 0.424 115 V N 5.221 124.995 119.914 -0.232 0.000 2.334 115 V HA 0.403 4.524 4.120 0.001 0.000 0.267 115 V C 0.538 176.536 176.094 -0.160 0.000 1.040 115 V CA -0.498 61.641 62.300 -0.268 0.000 0.866 115 V CB 0.957 32.389 31.823 -0.653 0.000 1.019 115 V HN 0.795 nan 8.190 nan 0.000 0.468 116 A N 7.393 130.160 122.820 -0.089 0.000 2.269 116 A HA 0.827 5.147 4.320 0.001 0.000 0.302 116 A C -0.566 177.027 177.584 0.015 0.000 1.266 116 A CA -0.209 51.810 52.037 -0.030 0.000 0.894 116 A CB 0.089 19.072 19.000 -0.028 0.000 1.147 116 A HN 0.785 nan 8.150 nan 0.000 0.537 117 L N 1.705 122.964 121.223 0.061 0.000 2.350 117 L HA 0.571 4.912 4.340 0.001 0.000 0.260 117 L C 1.502 178.436 176.870 0.107 0.000 1.015 117 L CA -0.963 53.938 54.840 0.102 0.000 0.821 117 L CB 1.331 43.476 42.059 0.144 0.000 1.370 117 L HN 0.760 nan 8.230 nan 0.000 0.416 118 R N 1.395 121.957 120.500 0.105 0.000 2.062 118 R HA 0.201 4.542 4.340 0.001 0.000 0.229 118 R C 0.261 176.607 176.300 0.077 0.000 1.128 118 R CA 1.187 57.327 56.100 0.067 0.000 0.960 118 R CB 0.087 30.415 30.300 0.048 0.000 0.855 118 R HN 0.970 nan 8.270 nan 0.000 0.432 119 G N 1.534 110.399 108.800 0.110 0.000 2.674 119 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 119 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 119 G C -1.456 173.494 174.900 0.084 0.000 1.195 119 G CA -0.376 44.791 45.100 0.112 0.000 0.776 119 G HN 0.250 nan 8.290 nan 0.000 0.654 120 D N 0.805 121.251 120.400 0.076 0.000 2.424 120 D HA 0.347 4.988 4.640 0.001 0.000 0.244 120 D C 1.560 177.867 176.300 0.012 0.000 1.134 120 D CA 0.225 54.251 54.000 0.043 0.000 0.881 120 D CB 0.987 41.797 40.800 0.016 0.000 1.191 120 D HN 0.455 nan 8.370 nan 0.000 0.445 130 M N 0.017 119.533 119.600 -0.140 0.000 2.342 130 M HA 0.858 5.339 4.480 0.001 0.000 0.332 130 M C -0.300 175.873 176.300 -0.212 0.000 1.166 130 M CA -0.721 54.529 55.300 -0.084 0.000 1.086 130 M CB 1.176 33.770 32.600 -0.010 0.000 1.541 130 M HN 0.233 nan 8.290 nan 0.000 0.462 131 Y N 0.166 120.466 120.300 0.002 0.000 2.596 131 Y HA 0.597 5.147 4.550 0.001 0.000 0.326 131 Y C 1.449 177.352 175.900 0.005 0.000 1.167 131 Y CA -0.140 57.957 58.100 -0.005 0.000 1.246 131 Y CB 1.510 39.960 38.460 -0.018 0.000 1.347 131 Y HN 0.915 nan 8.280 nan 0.000 0.515 132 A N 0.093 123.023 122.820 0.183 0.000 1.948 132 A HA -0.251 4.069 4.320 0.001 0.000 0.220 132 A C 2.187 179.825 177.584 0.090 0.000 1.177 132 A CA 2.564 54.667 52.037 0.111 0.000 0.636 132 A CB -1.382 17.681 19.000 0.106 0.000 0.815 132 A HN 0.793 nan 8.150 nan 0.000 0.449 133 S N 0.076 115.836 115.700 0.099 0.000 2.399 133 S HA -0.195 4.275 4.470 0.001 0.000 0.231 133 S C 1.393 176.029 174.600 0.061 0.000 1.022 133 S CA 1.398 59.636 58.200 0.063 0.000 0.983 133 S CB -0.514 62.712 63.200 0.045 0.000 0.803 133 S HN 0.587 nan 8.310 nan 0.000 0.480 134 D N 1.354 121.804 120.400 0.083 0.000 2.144 134 D HA -0.004 4.637 4.640 0.001 0.000 0.200 134 D C 1.893 178.221 176.300 0.047 0.000 0.978 134 D CA 0.810 54.849 54.000 0.065 0.000 0.833 134 D CB -0.351 40.496 40.800 0.078 0.000 0.961 134 D HN 0.375 nan 8.370 nan 0.000 0.470 135 L N 0.930 122.181 121.223 0.047 0.000 2.056 135 L HA -0.112 4.229 4.340 0.001 0.000 0.207 135 L C 2.229 179.111 176.870 0.021 0.000 1.078 135 L CA 1.210 56.069 54.840 0.031 0.000 0.749 135 L CB -0.504 41.574 42.059 0.032 0.000 0.901 135 L HN -0.176 nan 8.230 nan 0.000 0.433 136 V N -0.480 119.449 119.914 0.025 0.000 2.287 136 V HA -0.333 3.787 4.120 0.001 0.000 0.248 136 V C 2.488 178.599 176.094 0.029 0.000 1.053 136 V CA 2.355 64.667 62.300 0.020 0.000 1.027 136 V CB -1.269 30.568 31.823 0.022 0.000 0.646 136 V HN 0.543 nan 8.190 nan 0.000 0.447 137 T N 0.296 114.867 114.554 0.029 0.000 2.720 137 T HA -0.208 4.142 4.350 0.001 0.000 0.268 137 T C 1.908 176.627 174.700 0.031 0.000 1.037 137 T CA 1.948 64.064 62.100 0.028 0.000 1.144 137 T CB -0.357 68.526 68.868 0.025 0.000 0.864 137 T HN 0.404 nan 8.240 nan 0.000 0.444 138 L N 0.480 121.721 121.223 0.031 0.000 2.046 138 L HA -0.059 4.281 4.340 0.001 0.000 0.208 138 L C 2.233 179.133 176.870 0.051 0.000 1.077 138 L CA 1.404 56.264 54.840 0.033 0.000 0.747 138 L CB -0.305 41.772 42.059 0.029 0.000 0.896 138 L HN 0.267 nan 8.230 nan 0.000 0.432 139 L N -0.395 120.859 121.223 0.051 0.000 2.027 139 L HA -0.204 4.137 4.340 0.001 0.000 0.206 139 L C 2.725 179.724 176.870 0.216 0.000 1.074 139 L CA 1.120 56.020 54.840 0.099 0.000 0.745 139 L CB -0.676 41.362 42.059 -0.035 0.000 0.898 139 L HN 0.207 nan 8.230 nan 0.000 0.433 140 K N 0.385 120.863 120.400 0.130 0.000 2.147 140 K HA -0.181 4.139 4.320 0.001 0.000 0.205 140 K C 1.854 178.469 176.600 0.024 0.000 1.049 140 K CA 1.263 57.605 56.287 0.091 0.000 0.936 140 K CB -0.164 32.366 32.500 0.049 0.000 0.722 140 K HN 0.481 nan 8.250 nan 0.000 0.446 141 E N 0.448 120.662 120.200 0.024 0.000 2.152 141 E HA -0.095 4.255 4.350 0.001 0.000 0.192 141 E C 2.024 178.601 176.600 -0.038 0.000 0.983 141 E CA 0.604 56.998 56.400 -0.011 0.000 0.818 141 E CB 0.109 29.810 29.700 0.001 0.000 0.758 141 E HN -0.006 nan 8.360 nan 0.000 0.467 142 V N 0.738 120.654 119.914 0.004 0.000 2.323 142 V HA -0.016 4.104 4.120 0.001 0.000 0.244 142 V C 0.825 176.763 176.094 -0.261 0.000 1.041 142 V CA 1.302 63.583 62.300 -0.032 0.000 1.025 142 V CB -0.065 31.844 31.823 0.143 0.000 0.656 142 V HN 0.296 nan 8.190 nan 0.000 0.451 143 A N -0.997 121.613 122.820 -0.350 0.000 2.586 143 A HA 0.490 4.811 4.320 0.001 0.000 0.290 143 A C -1.296 175.896 177.584 -0.653 0.000 1.086 143 A CA -0.308 51.178 52.037 -0.917 0.000 0.665 143 A CB 0.771 18.497 19.000 -2.124 0.000 1.279 143 A HN 0.066 nan 8.150 nan 0.000 0.423 144 D N 0.941 120.938 120.400 -0.671 0.000 2.767 144 D HA 0.350 4.991 4.640 0.001 0.000 0.231 144 D C -0.497 175.834 176.300 0.052 0.000 1.105 144 D CA 0.302 54.189 54.000 -0.188 0.000 1.024 144 D CB -1.115 39.642 40.800 -0.071 0.000 1.123 144 D HN 0.281 nan 8.370 nan 0.000 0.470 145 F N 0.538 120.568 119.950 0.133 0.000 2.496 145 F HA 0.122 4.650 4.527 0.001 0.000 0.344 145 F C 1.462 177.313 175.800 0.086 0.000 1.155 145 F CA -0.231 57.910 58.000 0.234 0.000 1.302 145 F CB 0.570 39.675 39.000 0.174 0.000 1.159 145 F HN -0.013 nan 8.300 nan 0.000 0.595 146 D N 2.521 123.080 120.400 0.266 0.000 2.277 146 D HA 0.396 5.037 4.640 0.001 0.000 0.249 146 D C -0.295 175.997 176.300 -0.014 0.000 1.134 146 D CA 0.184 54.167 54.000 -0.029 0.000 0.863 146 D CB 0.960 41.587 40.800 -0.288 0.000 1.143 146 D HN 0.221 nan 8.370 nan 0.000 0.458 147 I N 1.431 121.968 120.570 -0.054 0.000 2.466 147 I HA 0.200 4.371 4.170 0.001 0.000 0.289 147 I C -0.066 176.016 176.117 -0.057 0.000 1.026 147 I CA -0.563 60.728 61.300 -0.015 0.000 1.078 147 I CB 1.877 39.881 38.000 0.008 0.000 1.249 147 I HN 0.037 nan 8.210 nan 0.000 0.429 148 S N 5.001 120.691 115.700 -0.017 0.000 2.501 148 S HA 0.752 5.223 4.470 0.001 0.000 0.301 148 S C -0.375 174.191 174.600 -0.056 0.000 1.096 148 S CA -0.663 57.513 58.200 -0.040 0.000 1.063 148 S CB 2.196 65.391 63.200 -0.008 0.000 1.042 148 S HN 0.464 nan 8.310 nan 0.000 0.494 149 V N -0.274 119.613 119.914 -0.045 0.000 3.102 149 V HA 1.010 5.131 4.120 0.001 0.000 0.312 149 V C -0.173 175.900 176.094 -0.035 0.000 1.135 149 V CA -1.431 60.854 62.300 -0.025 0.000 1.022 149 V CB 1.255 33.082 31.823 0.007 0.000 1.056 149 V HN 0.930 nan 8.190 nan 0.000 0.436 150 A N 1.285 124.091 122.820 -0.023 0.000 2.354 150 A HA 0.918 5.238 4.320 0.001 0.000 0.269 150 A C 0.273 177.725 177.584 -0.221 0.000 1.109 150 A CA 0.116 52.072 52.037 -0.134 0.000 0.800 150 A CB 0.482 19.422 19.000 -0.099 0.000 1.045 150 A HN 2.275 nan 8.150 nan 0.000 0.489 151 A N 1.352 123.945 122.820 -0.379 0.000 2.374 151 A HA 0.741 5.061 4.320 0.001 0.000 0.317 151 A C -1.494 175.680 177.584 -0.685 0.000 1.094 151 A CA -0.445 51.440 52.037 -0.255 0.000 0.765 151 A CB 0.849 19.894 19.000 0.076 0.000 1.268 151 A HN 0.806 nan 8.150 nan 0.000 0.438 152 Y N 1.755 121.915 120.300 -0.233 0.000 2.526 152 Y HA 0.360 4.911 4.550 0.001 0.000 0.328 152 Y C -2.089 173.325 175.900 -0.809 0.000 0.995 152 Y CA -1.894 55.995 58.100 -0.351 0.000 1.304 152 Y CB 1.613 39.994 38.460 -0.131 0.000 1.096 152 Y HN 0.529 nan 8.280 nan 0.000 0.499 153 P HA -0.158 nan 4.420 nan 0.000 0.219 153 P C 0.396 177.453 177.300 -0.405 0.000 1.146 153 P CA 1.600 64.099 63.100 -1.002 0.000 0.808 153 P CB 0.390 31.768 31.700 -0.536 0.000 0.779 154 E N -1.141 118.931 120.200 -0.213 0.000 2.501 154 E HA 0.223 4.574 4.350 0.001 0.000 0.200 154 E C -0.662 175.904 176.600 -0.056 0.000 1.016 154 E CA -0.262 56.086 56.400 -0.087 0.000 0.921 154 E CB 0.383 30.056 29.700 -0.045 0.000 1.034 154 E HN -0.181 nan 8.360 nan 0.000 0.468 155 V N 1.942 121.826 119.914 -0.050 0.000 3.456 155 V HA -0.241 3.880 4.120 0.001 0.000 0.495 155 V C 0.090 176.142 176.094 -0.071 0.000 0.682 155 V CA 0.265 62.561 62.300 -0.007 0.000 2.042 155 V CB -0.841 30.980 31.823 -0.005 0.000 2.479 155 V HN 0.599 nan 8.190 nan 0.000 0.506 156 H N 8.516 127.422 119.070 -0.273 0.000 2.928 156 H HA 0.088 4.645 4.556 0.001 0.000 0.338 156 H C -1.102 174.061 175.328 -0.275 0.000 1.047 156 H CA -0.476 55.240 56.048 -0.553 0.000 1.435 156 H CB 1.769 31.054 29.762 -0.795 0.000 1.428 156 H HN 0.515 nan 8.280 nan 0.000 0.590 157 P HA -0.148 nan 4.420 nan 0.000 0.218 157 P C 0.403 177.641 177.300 -0.103 0.000 1.146 157 P CA 1.356 64.268 63.100 -0.314 0.000 0.813 157 P CB 0.271 31.748 31.700 -0.371 0.000 0.778 158 E N -0.643 119.628 120.200 0.118 0.000 2.479 158 E HA 0.239 4.589 4.350 0.001 0.000 0.193 158 E C 0.770 177.433 176.600 0.106 0.000 1.049 158 E CA -0.404 56.091 56.400 0.158 0.000 0.870 158 E CB 0.079 29.917 29.700 0.231 0.000 0.944 158 E HN 0.181 nan 8.360 nan 0.000 0.492 159 A N 2.125 125.006 122.820 0.100 0.000 2.498 159 A HA -0.026 4.295 4.320 0.001 0.000 0.239 159 A C 1.225 178.813 177.584 0.006 0.000 1.068 159 A CA -0.009 52.041 52.037 0.022 0.000 0.766 159 A CB 0.274 19.284 19.000 0.017 0.000 1.003 159 A HN 0.251 nan 8.150 nan 0.000 0.497 160 K N 0.986 121.380 120.400 -0.009 0.000 2.365 160 K HA 0.043 4.363 4.320 0.001 0.000 0.199 160 K C 0.363 176.959 176.600 -0.006 0.000 1.045 160 K CA 1.179 57.461 56.287 -0.009 0.000 0.962 160 K CB -0.218 32.272 32.500 -0.017 0.000 0.759 160 K HN 0.907 nan 8.250 nan 0.000 0.469 161 S N -2.218 113.481 115.700 -0.003 0.000 2.611 161 S HA 0.529 4.999 4.470 0.001 0.000 0.270 161 S C 0.443 175.053 174.600 0.016 0.000 1.131 161 S CA -0.567 57.635 58.200 0.004 0.000 0.826 161 S CB 1.083 64.284 63.200 0.001 0.000 1.095 161 S HN 0.032 nan 8.310 nan 0.000 0.461 162 A N 0.824 123.659 122.820 0.025 0.000 1.933 162 A HA -0.038 4.283 4.320 0.001 0.000 0.218 162 A C 2.012 179.630 177.584 0.057 0.000 1.175 162 A CA 2.072 54.139 52.037 0.050 0.000 0.628 162 A CB -1.191 17.841 19.000 0.053 0.000 0.814 162 A HN 0.794 nan 8.150 nan 0.000 0.444 163 Q N -0.283 119.536 119.800 0.031 0.000 2.084 163 Q HA -0.000 4.340 4.340 0.001 0.000 0.202 163 Q C 2.343 178.351 176.000 0.014 0.000 0.978 163 Q CA 1.891 57.705 55.803 0.020 0.000 0.844 163 Q CB -0.593 28.148 28.738 0.004 0.000 0.898 163 Q HN 0.653 nan 8.270 nan 0.000 0.426 164 A N 0.490 123.313 122.820 0.005 0.000 1.902 164 A HA -0.232 4.089 4.320 0.001 0.000 0.217 164 A C 1.847 179.429 177.584 -0.003 0.000 1.181 164 A CA 1.848 53.877 52.037 -0.013 0.000 0.623 164 A CB -0.699 18.284 19.000 -0.029 0.000 0.818 164 A HN 0.352 nan 8.150 nan 0.000 0.443 165 D N -0.784 119.633 120.400 0.027 0.000 2.144 165 D HA -0.112 4.528 4.640 0.001 0.000 0.200 165 D C 1.766 178.135 176.300 0.115 0.000 0.978 165 D CA 1.027 55.065 54.000 0.062 0.000 0.833 165 D CB -0.157 40.697 40.800 0.090 0.000 0.961 165 D HN 0.257 nan 8.370 nan 0.000 0.470 166 L N 0.160 121.457 121.223 0.122 0.000 2.056 166 L HA -0.007 4.333 4.340 0.001 0.000 0.207 166 L C 2.043 178.941 176.870 0.047 0.000 1.078 166 L CA 1.403 56.316 54.840 0.121 0.000 0.749 166 L CB -0.455 41.650 42.059 0.076 0.000 0.901 166 L HN 0.118 nan 8.230 nan 0.000 0.433 167 L N -0.377 120.857 121.223 0.018 0.000 2.275 167 L HA -0.169 4.171 4.340 0.001 0.000 0.215 167 L C 2.203 179.069 176.870 -0.006 0.000 1.119 167 L CA 1.203 56.039 54.840 -0.006 0.000 0.790 167 L CB -0.651 41.397 42.059 -0.018 0.000 0.919 167 L HN 0.447 nan 8.230 nan 0.000 0.443 168 N N 0.588 119.289 118.700 0.002 0.000 2.171 168 N HA -0.203 4.537 4.740 0.001 0.000 0.184 168 N C 1.763 177.290 175.510 0.028 0.000 1.021 168 N CA 0.900 53.945 53.050 -0.007 0.000 0.854 168 N CB -0.055 38.419 38.487 -0.022 0.000 0.994 168 N HN 0.129 nan 8.380 nan 0.000 0.426 169 L N 1.247 122.510 121.223 0.067 0.000 2.046 169 L HA -0.049 4.292 4.340 0.001 0.000 0.208 169 L C 2.141 179.030 176.870 0.030 0.000 1.077 169 L CA 1.785 56.671 54.840 0.078 0.000 0.747 169 L CB -0.817 41.321 42.059 0.133 0.000 0.896 169 L HN 0.177 nan 8.230 nan 0.000 0.432 170 K N -0.822 119.583 120.400 0.009 0.000 2.057 170 K HA -0.184 4.136 4.320 0.001 0.000 0.207 170 K C 2.295 178.890 176.600 -0.008 0.000 1.049 170 K CA 1.310 57.590 56.287 -0.012 0.000 0.931 170 K CB -0.086 32.400 32.500 -0.024 0.000 0.714 170 K HN 0.315 nan 8.250 nan 0.000 0.440 171 R N 0.541 121.038 120.500 -0.006 0.000 2.081 171 R HA -0.102 4.239 4.340 0.001 0.000 0.235 171 R C 2.292 178.594 176.300 0.003 0.000 1.131 171 R CA 1.594 57.690 56.100 -0.007 0.000 0.960 171 R CB -0.100 30.191 30.300 -0.015 0.000 0.856 171 R HN 0.207 nan 8.270 nan 0.000 0.436 172 K N 0.131 120.539 120.400 0.013 0.000 2.057 172 K HA -0.077 4.244 4.320 0.001 0.000 0.206 172 K C 2.100 178.705 176.600 0.010 0.000 1.050 172 K CA 1.195 57.493 56.287 0.019 0.000 0.935 172 K CB -0.075 32.444 32.500 0.033 0.000 0.715 172 K HN 0.005 nan 8.250 nan 0.000 0.439 173 V N 2.162 122.078 119.914 0.004 0.000 2.358 173 V HA -0.220 3.900 4.120 0.001 0.000 0.246 173 V C 1.533 177.622 176.094 -0.007 0.000 1.047 173 V CA 1.857 64.153 62.300 -0.005 0.000 1.035 173 V CB -0.400 31.415 31.823 -0.013 0.000 0.658 173 V HN 0.261 nan 8.190 nan 0.000 0.452 174 D N 0.513 120.909 120.400 -0.008 0.000 2.263 174 D HA -0.078 4.562 4.640 0.001 0.000 0.208 174 D C 2.048 178.346 176.300 -0.003 0.000 0.971 174 D CA 1.422 55.417 54.000 -0.008 0.000 0.867 174 D CB -0.157 40.637 40.800 -0.011 0.000 0.929 174 D HN 0.471 nan 8.370 nan 0.000 0.492 175 A N -0.493 122.328 122.820 0.002 0.000 2.167 175 A HA 0.369 4.690 4.320 0.001 0.000 0.214 175 A C 1.804 179.394 177.584 0.010 0.000 1.151 175 A CA 1.402 53.444 52.037 0.008 0.000 0.735 175 A CB 0.153 19.161 19.000 0.014 0.000 0.802 175 A HN 0.295 nan 8.150 nan 0.000 0.467 176 G N -2.747 106.057 108.800 0.007 0.000 2.613 176 G HA2 0.262 4.223 3.960 0.001 0.000 0.199 176 G HA3 0.262 4.223 3.960 0.001 0.000 0.199 176 G C 0.314 175.217 174.900 0.005 0.000 0.991 176 G CA -0.030 45.076 45.100 0.010 0.000 0.756 176 G HN 1.278 nan 8.290 nan 0.000 0.515 177 A N 0.946 123.765 122.820 -0.001 0.000 2.488 177 A HA 0.542 4.863 4.320 0.001 0.000 0.249 177 A C 1.070 178.637 177.584 -0.027 0.000 1.083 177 A CA 0.815 52.844 52.037 -0.014 0.000 0.768 177 A CB 0.154 19.148 19.000 -0.010 0.000 1.017 177 A HN 0.873 nan 8.150 nan 0.000 0.496 178 N N 1.580 120.250 118.700 -0.050 0.000 2.205 178 N HA 0.117 4.858 4.740 0.001 0.000 0.201 178 N C -0.004 175.466 175.510 -0.067 0.000 1.128 178 N CA -0.000 53.015 53.050 -0.058 0.000 0.867 178 N CB 0.448 38.895 38.487 -0.067 0.000 0.996 178 N HN 0.606 nan 8.380 nan 0.000 0.503 179 R N -0.262 120.197 120.500 -0.068 0.000 2.626 179 R HA 0.724 5.064 4.340 0.001 0.000 0.274 179 R C -1.644 174.636 176.300 -0.034 0.000 1.031 179 R CA -0.739 55.329 56.100 -0.053 0.000 0.898 179 R CB 2.320 32.573 30.300 -0.079 0.000 1.222 179 R HN 0.133 nan 8.270 nan 0.000 0.455 180 A N 3.861 126.673 122.820 -0.013 0.000 2.330 180 A HA 0.673 4.993 4.320 0.001 0.000 0.313 180 A C -0.660 176.924 177.584 0.000 0.000 1.124 180 A CA -0.634 51.404 52.037 0.001 0.000 0.774 180 A CB 0.773 19.793 19.000 0.034 0.000 1.198 180 A HN 0.626 nan 8.150 nan 0.000 0.465 181 I N 2.578 123.127 120.570 -0.033 0.000 2.406 181 I HA 0.340 4.511 4.170 0.001 0.000 0.290 181 I C 0.792 176.898 176.117 -0.019 0.000 0.999 181 I CA -0.514 60.756 61.300 -0.051 0.000 1.124 181 I CB 2.349 40.245 38.000 -0.174 0.000 1.289 181 I HN 0.781 nan 8.210 nan 0.000 0.441 182 T N 1.913 116.499 114.554 0.054 0.000 2.882 182 T HA 0.269 4.620 4.350 0.001 0.000 0.287 182 T C -0.086 174.676 174.700 0.103 0.000 1.014 182 T CA -0.606 61.520 62.100 0.044 0.000 1.049 182 T CB 1.548 70.541 68.868 0.208 0.000 1.001 182 T HN 0.510 nan 8.240 nan 0.000 0.525 183 Q N 1.159 120.922 119.800 -0.061 0.000 2.454 183 Q HA 0.342 4.682 4.340 0.001 0.000 0.247 183 Q C -0.298 175.754 176.000 0.086 0.000 1.028 183 Q CA -0.551 55.228 55.803 -0.040 0.000 0.910 183 Q CB -0.058 28.606 28.738 -0.123 0.000 1.276 183 Q HN 0.657 nan 8.270 nan 0.000 0.489 184 F N 1.712 121.716 119.950 0.091 0.000 2.490 184 F HA 0.553 5.081 4.527 0.001 0.000 0.336 184 F C -0.317 175.396 175.800 -0.146 0.000 1.178 184 F CA -0.992 56.955 58.000 -0.089 0.000 1.301 184 F CB 0.166 39.038 39.000 -0.214 0.000 1.175 184 F HN 0.406 nan 8.300 nan 0.000 0.593 185 F N -1.531 118.287 119.950 -0.220 0.000 2.686 185 F HA 0.667 5.194 4.527 0.001 0.000 0.311 185 F C -1.252 174.201 175.800 -0.579 0.000 1.128 185 F CA -1.822 55.994 58.000 -0.306 0.000 0.946 185 F CB 0.924 39.869 39.000 -0.092 0.000 1.336 185 F HN 0.416 nan 8.300 nan 0.000 0.457 186 F N -1.054 119.147 119.950 0.418 0.000 2.817 186 F HA 0.224 4.752 4.527 0.001 0.000 0.333 186 F C 0.430 176.479 175.800 0.414 0.000 1.085 186 F CA -0.253 57.941 58.000 0.323 0.000 1.170 186 F CB 0.600 39.713 39.000 0.188 0.000 1.066 186 F HN 0.453 nan 8.300 nan 0.000 0.564 187 D N 1.322 122.043 120.400 0.535 0.000 2.479 187 D HA 0.164 4.804 4.640 0.001 0.000 0.218 187 D C 1.257 177.788 176.300 0.385 0.000 1.131 187 D CA 0.280 54.523 54.000 0.404 0.000 0.916 187 D CB 1.172 42.132 40.800 0.266 0.000 1.022 187 D HN -0.044 nan 8.370 nan 0.000 0.515 188 V N 3.632 123.806 119.914 0.433 0.000 2.392 188 V HA -0.227 3.893 4.120 0.001 0.000 0.249 188 V C 2.344 178.562 176.094 0.206 0.000 1.059 188 V CA 1.793 64.320 62.300 0.379 0.000 1.051 188 V CB -0.439 31.603 31.823 0.365 0.000 0.658 188 V HN 0.599 nan 8.190 nan 0.000 0.455 189 E N -0.081 120.226 120.200 0.179 0.000 2.153 189 E HA -0.197 4.154 4.350 0.001 0.000 0.194 189 E C 2.339 178.972 176.600 0.054 0.000 0.988 189 E CA 1.365 57.834 56.400 0.115 0.000 0.811 189 E CB -0.067 29.701 29.700 0.114 0.000 0.746 189 E HN 0.606 nan 8.360 nan 0.000 0.466 190 S N -0.311 115.412 115.700 0.038 0.000 2.368 190 S HA -0.185 4.286 4.470 0.001 0.000 0.225 190 S C 1.549 176.082 174.600 -0.110 0.000 1.030 190 S CA 1.211 59.398 58.200 -0.022 0.000 0.999 190 S CB -0.395 62.795 63.200 -0.017 0.000 0.844 190 S HN 0.474 nan 8.310 nan 0.000 0.459 191 Y N 2.223 122.288 120.300 -0.391 0.000 2.163 191 Y HA -0.032 4.518 4.550 0.000 0.000 0.288 191 Y C 1.823 177.638 175.900 -0.141 0.000 1.136 191 Y CA 1.236 59.043 58.100 -0.487 0.000 1.147 191 Y CB -0.446 37.356 38.460 -1.096 0.000 0.987 191 Y HN 0.124 nan 8.280 nan 0.000 0.509 192 L N 0.174 121.307 121.223 -0.149 0.000 2.046 192 L HA -0.232 4.108 4.340 0.001 0.000 0.208 192 L C 3.024 179.791 176.870 -0.171 0.000 1.077 192 L CA 1.709 56.458 54.840 -0.151 0.000 0.747 192 L CB -1.041 41.043 42.059 0.042 0.000 0.896 192 L HN 0.272 nan 8.230 nan 0.000 0.432 193 R N -0.031 120.414 120.500 -0.091 0.000 2.092 193 R HA -0.217 4.123 4.340 0.001 0.000 0.231 193 R C 1.961 178.215 176.300 -0.076 0.000 1.119 193 R CA 1.760 57.824 56.100 -0.060 0.000 0.970 193 R CB -1.816 28.480 30.300 -0.008 0.000 0.864 193 R HN 0.377 nan 8.270 nan 0.000 0.440 194 F N 1.253 121.056 119.950 -0.245 0.000 2.171 194 F HA -0.031 4.496 4.527 0.001 0.000 0.300 194 F C 2.502 178.132 175.800 -0.283 0.000 1.090 194 F CA 1.673 59.529 58.000 -0.239 0.000 1.293 194 F CB -0.202 38.645 39.000 -0.256 0.000 1.013 194 F HN 0.191 nan 8.300 nan 0.000 0.486 195 R N 0.280 120.510 120.500 -0.449 0.000 2.081 195 R HA -0.173 4.168 4.340 0.001 0.000 0.235 195 R C 1.895 177.982 176.300 -0.355 0.000 1.131 195 R CA 2.011 57.819 56.100 -0.487 0.000 0.960 195 R CB -0.525 29.466 30.300 -0.516 0.000 0.856 195 R HN 0.256 nan 8.270 nan 0.000 0.436 196 D N -0.101 120.141 120.400 -0.263 0.000 2.144 196 D HA -0.125 4.516 4.640 0.001 0.000 0.200 196 D C 1.956 178.133 176.300 -0.205 0.000 0.978 196 D CA 0.834 54.723 54.000 -0.186 0.000 0.833 196 D CB -0.075 40.652 40.800 -0.122 0.000 0.961 196 D HN 0.173 nan 8.370 nan 0.000 0.470 197 R N 0.218 120.567 120.500 -0.251 0.000 2.115 197 R HA -0.043 4.297 4.340 0.001 0.000 0.230 197 R C 2.398 178.510 176.300 -0.313 0.000 1.111 197 R CA 0.373 56.328 56.100 -0.240 0.000 0.976 197 R CB -0.775 29.403 30.300 -0.204 0.000 0.870 197 R HN 0.268 nan 8.270 nan 0.000 0.445 198 C N -0.022 118.994 119.300 -0.473 0.000 2.440 198 C HA -0.032 4.428 4.460 0.001 0.000 0.278 198 C C 2.816 177.661 174.990 -0.242 0.000 1.295 198 C CA 0.342 59.109 59.018 -0.418 0.000 1.738 198 C CB -0.714 26.716 27.740 -0.518 0.000 1.987 198 C HN 0.209 nan 8.230 nan 0.000 0.492 199 V N 0.783 120.571 119.914 -0.211 0.000 2.343 199 V HA -0.200 3.921 4.120 0.001 0.000 0.247 199 V C 2.471 178.496 176.094 -0.115 0.000 1.051 199 V CA 2.382 64.598 62.300 -0.140 0.000 1.036 199 V CB -0.750 31.001 31.823 -0.120 0.000 0.654 199 V HN 0.560 nan 8.190 nan 0.000 0.451 200 S N 0.308 115.936 115.700 -0.121 0.000 2.399 200 S HA -0.131 4.340 4.470 0.001 0.000 0.231 200 S C 1.954 176.503 174.600 -0.084 0.000 1.022 200 S CA 1.309 59.454 58.200 -0.091 0.000 0.983 200 S CB -0.370 62.778 63.200 -0.087 0.000 0.803 200 S HN 0.655 nan 8.310 nan 0.000 0.480 201 A N 0.235 122.993 122.820 -0.104 0.000 2.238 201 A HA 0.483 4.804 4.320 0.001 0.000 0.208 201 A C 1.612 179.150 177.584 -0.075 0.000 1.177 201 A CA 0.746 52.731 52.037 -0.086 0.000 0.804 201 A CB -0.782 18.158 19.000 -0.100 0.000 0.823 201 A HN 0.864 nan 8.150 nan 0.000 0.482 202 G N -0.683 108.070 108.800 -0.079 0.000 2.143 202 G HA2 -0.229 3.731 3.960 0.001 0.000 0.248 202 G HA3 -0.229 3.731 3.960 0.001 0.000 0.248 202 G C 0.071 174.932 174.900 -0.066 0.000 0.991 202 G CA 0.255 45.316 45.100 -0.065 0.000 0.689 202 G HN 0.496 nan 8.290 nan 0.000 0.522 203 I N 1.647 122.166 120.570 -0.085 0.000 2.396 203 I HA 0.229 4.400 4.170 0.001 0.000 0.289 203 I C 1.016 177.087 176.117 -0.076 0.000 1.056 203 I CA 0.071 61.323 61.300 -0.080 0.000 1.365 203 I CB 0.957 38.895 38.000 -0.103 0.000 1.407 203 I HN 0.253 nan 8.210 nan 0.000 0.509 204 D N 5.439 125.805 120.400 -0.056 0.000 2.340 204 D HA 0.022 4.662 4.640 0.001 0.000 0.217 204 D C 0.299 176.572 176.300 -0.044 0.000 1.081 204 D CA -0.096 53.874 54.000 -0.050 0.000 0.842 204 D CB -0.116 40.660 40.800 -0.039 0.000 0.934 204 D HN 0.225 nan 8.370 nan 0.000 0.511 205 V N -2.385 117.502 119.914 -0.045 0.000 2.716 205 V HA 0.523 4.643 4.120 0.001 0.000 0.304 205 V C 0.212 176.284 176.094 -0.036 0.000 1.053 205 V CA -1.175 61.103 62.300 -0.036 0.000 0.984 205 V CB 1.388 33.192 31.823 -0.031 0.000 1.021 205 V HN -0.182 nan 8.190 nan 0.000 0.467 206 E N 2.329 122.514 120.200 -0.025 0.000 2.373 206 E HA 0.331 4.681 4.350 0.001 0.000 0.267 206 E C -0.517 176.084 176.600 0.002 0.000 1.032 206 E CA -0.323 56.066 56.400 -0.018 0.000 0.889 206 E CB 0.703 30.393 29.700 -0.017 0.000 0.984 206 E HN 0.615 nan 8.360 nan 0.000 0.425 207 I N 5.638 126.226 120.570 0.029 0.000 2.310 207 I HA 0.195 4.366 4.170 0.001 0.000 0.287 207 I C -0.014 176.198 176.117 0.158 0.000 1.073 207 I CA -0.336 61.025 61.300 0.102 0.000 1.216 207 I CB -0.222 37.845 38.000 0.112 0.000 1.415 207 I HN 0.467 nan 8.210 nan 0.000 0.480 208 I N 8.876 129.487 120.570 0.068 0.000 2.452 208 I HA 0.141 4.312 4.170 0.001 0.000 0.287 208 I C -1.814 174.296 176.117 -0.011 0.000 1.079 208 I CA -1.522 59.764 61.300 -0.023 0.000 1.387 208 I CB 0.771 38.742 38.000 -0.048 0.000 1.404 208 I HN 0.245 nan 8.210 nan 0.000 0.522 209 P HA 0.081 nan 4.420 nan 0.000 0.276 209 P C -0.093 177.124 177.300 -0.139 0.000 1.235 209 P CA -0.164 62.870 63.100 -0.108 0.000 0.772 209 P CB 0.875 32.348 31.700 -0.378 0.000 0.871 210 G N 4.868 113.646 108.800 -0.036 0.000 2.338 210 G HA2 0.422 4.382 3.960 0.001 0.000 0.295 210 G HA3 0.422 4.382 3.960 0.001 0.000 0.295 210 G C -0.189 174.582 174.900 -0.215 0.000 1.132 210 G CA -0.429 44.562 45.100 -0.181 0.000 0.922 210 G HN 0.398 nan 8.290 nan 0.000 0.427 211 I N 3.166 123.476 120.570 -0.433 0.000 2.336 211 I HA 0.231 4.401 4.170 0.001 0.000 0.292 211 I C -0.422 175.678 176.117 -0.028 0.000 0.991 211 I CA -0.951 60.156 61.300 -0.323 0.000 1.227 211 I CB 1.491 39.197 38.000 -0.490 0.000 1.366 211 I HN 0.249 nan 8.210 nan 0.000 0.466 212 L N 10.052 131.285 121.223 0.017 0.000 2.301 212 L HA 0.577 4.918 4.340 0.001 0.000 0.278 212 L C -2.512 174.409 176.870 0.085 0.000 1.022 212 L CA -1.591 53.267 54.840 0.029 0.000 0.854 212 L CB 1.107 42.961 42.059 -0.342 0.000 1.226 212 L HN 0.247 nan 8.230 nan 0.000 0.429 213 P HA 0.169 nan 4.420 nan 0.000 0.276 213 P C -0.969 176.393 177.300 0.104 0.000 1.264 213 P CA -0.099 63.092 63.100 0.152 0.000 0.769 213 P CB 1.011 32.796 31.700 0.141 0.000 0.840 214 V N 3.502 123.503 119.914 0.144 0.000 2.383 214 V HA 0.162 4.282 4.120 0.001 0.000 0.275 214 V C 1.234 177.388 176.094 0.101 0.000 1.036 214 V CA 0.494 62.825 62.300 0.052 0.000 0.889 214 V CB 1.008 32.808 31.823 -0.038 0.000 0.985 214 V HN 0.687 nan 8.190 nan 0.000 0.459 215 S N 2.849 118.569 115.700 0.034 0.000 2.665 215 S HA 0.147 4.618 4.470 0.001 0.000 0.240 215 S C 0.760 175.381 174.600 0.034 0.000 1.081 215 S CA -0.155 58.097 58.200 0.085 0.000 0.887 215 S CB 0.105 63.342 63.200 0.061 0.000 0.805 215 S HN 0.582 nan 8.310 nan 0.000 0.486 216 N N 0.875 119.544 118.700 -0.052 0.000 2.699 216 N HA 0.303 5.044 4.740 0.001 0.000 0.232 216 N C -0.130 175.268 175.510 -0.187 0.000 1.027 216 N CA -0.692 52.314 53.050 -0.074 0.000 0.920 216 N CB 0.408 38.855 38.487 -0.065 0.000 1.148 216 N HN 0.244 nan 8.380 nan 0.000 0.509 217 F N 4.209 123.891 119.950 -0.446 0.000 2.134 217 F HA -0.035 4.493 4.527 0.001 0.000 0.299 217 F C 1.742 177.343 175.800 -0.332 0.000 1.097 217 F CA 1.510 59.124 58.000 -0.643 0.000 1.264 217 F CB 0.274 38.644 39.000 -1.049 0.000 1.001 217 F HN 0.391 nan 8.300 nan 0.000 0.479 218 K N -0.348 119.899 120.400 -0.255 0.000 2.074 218 K HA -0.227 4.093 4.320 0.001 0.000 0.209 218 K C 2.103 178.526 176.600 -0.294 0.000 1.048 218 K CA 1.686 57.819 56.287 -0.257 0.000 0.926 218 K CB -0.307 32.147 32.500 -0.077 0.000 0.713 218 K HN 0.338 nan 8.250 nan 0.000 0.444 219 Q N -0.062 119.603 119.800 -0.225 0.000 2.083 219 Q HA -0.029 4.311 4.340 0.001 0.000 0.198 219 Q C 2.240 178.135 176.000 -0.175 0.000 0.969 219 Q CA 1.359 57.068 55.803 -0.158 0.000 0.838 219 Q CB -0.217 28.457 28.738 -0.107 0.000 0.900 219 Q HN 0.329 nan 8.270 nan 0.000 0.436 220 A N 1.542 124.183 122.820 -0.299 0.000 1.933 220 A HA -0.210 4.111 4.320 0.001 0.000 0.218 220 A C 2.133 179.570 177.584 -0.245 0.000 1.175 220 A CA 1.805 53.672 52.037 -0.284 0.000 0.628 220 A CB -0.430 18.346 19.000 -0.375 0.000 0.814 220 A HN 0.309 nan 8.150 nan 0.000 0.444 221 K N 0.028 120.092 120.400 -0.560 0.000 2.057 221 K HA -0.174 4.146 4.320 0.001 0.000 0.207 221 K C 1.952 178.439 176.600 -0.189 0.000 1.049 221 K CA 1.720 57.709 56.287 -0.496 0.000 0.931 221 K CB -0.187 31.810 32.500 -0.839 0.000 0.714 221 K HN 0.451 nan 8.250 nan 0.000 0.440 222 K N -0.323 119.981 120.400 -0.161 0.000 2.057 222 K HA -0.144 4.177 4.320 0.001 0.000 0.207 222 K C 2.037 178.624 176.600 -0.021 0.000 1.049 222 K CA 1.573 57.809 56.287 -0.086 0.000 0.931 222 K CB -0.250 32.198 32.500 -0.087 0.000 0.714 222 K HN 0.119 nan 8.250 nan 0.000 0.440 223 F N 1.442 121.354 119.950 -0.063 0.000 2.102 223 F HA -0.233 4.295 4.527 0.001 0.000 0.298 223 F C 2.338 178.213 175.800 0.125 0.000 1.105 223 F CA 1.415 59.434 58.000 0.032 0.000 1.239 223 F CB -0.172 38.859 39.000 0.051 0.000 0.991 223 F HN 0.006 nan 8.300 nan 0.000 0.474 224 A N -0.151 122.932 122.820 0.439 0.000 1.908 224 A HA -0.230 4.091 4.320 0.001 0.000 0.218 224 A C 1.900 179.547 177.584 0.106 0.000 1.181 224 A CA 2.117 54.364 52.037 0.351 0.000 0.627 224 A CB -0.964 18.261 19.000 0.375 0.000 0.818 224 A HN 0.394 nan 8.150 nan 0.000 0.445 225 D N -0.404 120.017 120.400 0.035 0.000 2.144 225 D HA -0.123 4.518 4.640 0.001 0.000 0.199 225 D C 1.921 178.180 176.300 -0.068 0.000 0.984 225 D CA 1.307 55.292 54.000 -0.024 0.000 0.834 225 D CB -0.336 40.437 40.800 -0.045 0.000 0.955 225 D HN 0.510 nan 8.370 nan 0.000 0.465 226 M N -0.149 119.385 119.600 -0.110 0.000 2.419 226 M HA -0.039 4.441 4.480 0.001 0.000 0.264 226 M C 1.455 177.639 176.300 -0.192 0.000 1.082 226 M CA 1.075 56.267 55.300 -0.179 0.000 1.119 226 M CB 0.052 32.480 32.600 -0.287 0.000 1.398 226 M HN 0.016 nan 8.290 nan 0.000 0.453 227 T N -3.921 110.547 114.554 -0.144 0.000 3.092 227 T HA 0.181 4.532 4.350 0.001 0.000 0.258 227 T C 0.665 175.269 174.700 -0.160 0.000 1.031 227 T CA -0.313 61.690 62.100 -0.161 0.000 0.925 227 T CB -0.033 68.782 68.868 -0.087 0.000 1.036 227 T HN 0.355 nan 8.240 nan 0.000 0.544 228 N N 0.471 119.103 118.700 -0.114 0.000 2.776 228 N HA -0.128 4.612 4.740 0.001 0.000 0.249 228 N C -0.737 174.741 175.510 -0.054 0.000 1.111 228 N CA 0.350 53.347 53.050 -0.087 0.000 0.711 228 N CB -1.538 36.874 38.487 -0.125 0.000 1.065 228 N HN 0.430 nan 8.380 nan 0.000 0.556 229 V N 1.529 121.424 119.914 -0.031 0.000 2.383 229 V HA 0.258 4.378 4.120 0.001 0.000 0.275 229 V C 1.119 177.288 176.094 0.125 0.000 1.036 229 V CA -0.611 61.697 62.300 0.012 0.000 0.889 229 V CB 1.588 33.360 31.823 -0.086 0.000 0.985 229 V HN 0.151 nan 8.190 nan 0.000 0.459 230 R N 5.250 125.833 120.500 0.138 0.000 2.442 230 R HA 0.389 4.729 4.340 0.001 0.000 0.291 230 R C -0.880 175.556 176.300 0.226 0.000 1.069 230 R CA -0.252 55.937 56.100 0.149 0.000 1.022 230 R CB 0.422 30.793 30.300 0.119 0.000 0.976 230 R HN 0.671 nan 8.270 nan 0.000 0.443 231 I N 7.543 128.198 120.570 0.141 0.000 2.328 231 I HA 0.271 4.441 4.170 0.001 0.000 0.287 231 I C -1.912 174.172 176.117 -0.055 0.000 1.012 231 I CA -2.498 58.842 61.300 0.068 0.000 1.195 231 I CB 1.779 39.813 38.000 0.058 0.000 1.350 231 I HN 0.490 nan 8.210 nan 0.000 0.464 232 P HA 0.006 nan 4.420 nan 0.000 0.268 232 P C 0.596 177.681 177.300 -0.358 0.000 1.208 232 P CA 0.029 62.947 63.100 -0.305 0.000 0.777 232 P CB 0.879 32.207 31.700 -0.619 0.000 0.875 233 A N 3.655 126.386 122.820 -0.148 0.000 1.940 233 A HA -0.164 4.157 4.320 0.001 0.000 0.219 233 A C 1.897 179.444 177.584 -0.063 0.000 1.176 233 A CA 1.524 53.525 52.037 -0.062 0.000 0.631 233 A CB -1.488 17.534 19.000 0.036 0.000 0.814 233 A HN 0.866 nan 8.150 nan 0.000 0.446 234 W N -1.081 120.237 121.300 0.030 0.000 2.402 234 W HA -0.116 4.545 4.660 0.001 0.000 0.286 234 W C 1.879 178.381 176.519 -0.028 0.000 1.221 234 W CA 1.192 58.537 57.345 -0.000 0.000 1.257 234 W CB -0.864 28.600 29.460 0.007 0.000 1.120 234 W HN 0.376 nan 8.180 nan 0.000 0.551 235 M N 1.937 121.070 119.600 -0.779 0.000 2.156 235 M HA -0.008 4.472 4.480 0.001 0.000 0.264 235 M C 2.565 178.657 176.300 -0.346 0.000 1.067 235 M CA 2.340 57.236 55.300 -0.673 0.000 1.131 235 M CB -0.383 31.598 32.600 -1.033 0.000 1.368 235 M HN -0.016 nan 8.290 nan 0.000 0.416 236 A N -0.054 122.590 122.820 -0.294 0.000 1.933 236 A HA -0.228 4.093 4.320 0.001 0.000 0.218 236 A C 2.105 179.559 177.584 -0.216 0.000 1.175 236 A CA 1.775 53.662 52.037 -0.250 0.000 0.628 236 A CB -0.935 18.052 19.000 -0.021 0.000 0.814 236 A HN 0.687 nan 8.150 nan 0.000 0.444 237 Q N -1.132 118.601 119.800 -0.112 0.000 2.119 237 Q HA -0.129 4.212 4.340 0.001 0.000 0.201 237 Q C 1.974 177.911 176.000 -0.104 0.000 0.972 237 Q CA 1.273 57.039 55.803 -0.063 0.000 0.847 237 Q CB -0.205 28.537 28.738 0.007 0.000 0.903 237 Q HN 0.549 nan 8.270 nan 0.000 0.433 238 M N -0.579 118.940 119.600 -0.135 0.000 2.202 238 M HA -0.136 4.344 4.480 0.001 0.000 0.262 238 M C 1.455 177.490 176.300 -0.441 0.000 1.063 238 M CA 1.324 56.472 55.300 -0.252 0.000 1.097 238 M CB -0.667 31.779 32.600 -0.257 0.000 1.382 238 M HN 0.154 nan 8.290 nan 0.000 0.413 239 F N -0.410 119.304 119.950 -0.394 0.000 2.749 239 F HA 0.064 4.591 4.527 0.001 0.000 0.300 239 F C 0.698 176.337 175.800 -0.267 0.000 1.103 239 F CA -0.718 57.031 58.000 -0.419 0.000 1.342 239 F CB -0.084 38.385 39.000 -0.884 0.000 1.098 239 F HN 0.067 nan 8.300 nan 0.000 0.586 240 D N -0.037 120.314 120.400 -0.082 0.000 2.493 240 D HA 0.297 4.937 4.640 0.001 0.000 0.240 240 D C 1.192 177.491 176.300 -0.001 0.000 1.142 240 D CA 1.561 55.549 54.000 -0.020 0.000 0.872 240 D CB 0.634 41.419 40.800 -0.026 0.000 1.173 240 D HN 0.381 nan 8.370 nan 0.000 0.467 241 G N 2.859 111.675 108.800 0.027 0.000 2.159 241 G HA2 -0.245 3.716 3.960 0.001 0.000 0.256 241 G HA3 -0.245 3.716 3.960 0.001 0.000 0.256 241 G C 0.756 175.675 174.900 0.031 0.000 0.977 241 G CA 0.396 45.510 45.100 0.023 0.000 0.652 241 G HN 0.523 nan 8.290 nan 0.000 0.531 242 L N 0.118 121.377 121.223 0.059 0.000 2.910 242 L HA 0.249 4.589 4.340 0.001 0.000 0.252 242 L C 1.562 178.490 176.870 0.096 0.000 1.195 242 L CA -0.147 54.739 54.840 0.076 0.000 1.003 242 L CB 0.250 42.371 42.059 0.104 0.000 1.328 242 L HN -0.053 nan 8.230 nan 0.000 0.540 243 D N 1.267 121.717 120.400 0.084 0.000 2.190 243 D HA -0.188 4.453 4.640 0.001 0.000 0.200 243 D C 0.609 176.942 176.300 0.055 0.000 0.992 243 D CA 1.549 55.594 54.000 0.075 0.000 0.854 243 D CB 0.086 40.921 40.800 0.059 0.000 0.936 243 D HN 0.363 nan 8.370 nan 0.000 0.462 244 D N -0.687 119.740 120.400 0.044 0.000 2.501 244 D HA 0.062 4.703 4.640 0.001 0.000 0.226 244 D C -0.514 175.805 176.300 0.032 0.000 1.198 244 D CA -0.132 53.888 54.000 0.033 0.000 0.830 244 D CB 0.550 41.364 40.800 0.024 0.000 1.014 244 D HN -0.092 nan 8.370 nan 0.000 0.496 245 D N 0.356 120.781 120.400 0.042 0.000 2.441 245 D HA 0.302 4.943 4.640 0.001 0.000 0.287 245 D C 1.097 177.426 176.300 0.049 0.000 1.198 245 D CA -0.480 53.541 54.000 0.036 0.000 0.894 245 D CB 0.535 41.352 40.800 0.029 0.000 1.070 245 D HN 0.024 nan 8.370 nan 0.000 0.499 246 A N 2.252 125.098 122.820 0.044 0.000 1.940 246 A HA -0.141 4.180 4.320 0.001 0.000 0.219 246 A C 2.035 179.647 177.584 0.047 0.000 1.176 246 A CA 2.252 54.319 52.037 0.050 0.000 0.631 246 A CB -0.561 18.460 19.000 0.035 0.000 0.814 246 A HN 0.506 nan 8.150 nan 0.000 0.446 247 E N -0.794 119.424 120.200 0.030 0.000 2.031 247 E HA -0.192 4.159 4.350 0.001 0.000 0.193 247 E C 2.048 178.661 176.600 0.021 0.000 0.994 247 E CA 2.064 58.476 56.400 0.021 0.000 0.800 247 E CB -1.712 27.994 29.700 0.010 0.000 0.752 247 E HN 0.609 nan 8.360 nan 0.000 0.447 248 T N 0.072 114.636 114.554 0.016 0.000 2.821 248 T HA -0.091 4.259 4.350 0.001 0.000 0.267 248 T C 2.135 176.839 174.700 0.006 0.000 1.046 248 T CA 1.063 63.161 62.100 -0.003 0.000 1.139 248 T CB -0.189 68.669 68.868 -0.017 0.000 0.871 248 T HN 0.385 nan 8.240 nan 0.000 0.454 249 R N 0.956 121.499 120.500 0.071 0.000 2.096 249 R HA -0.049 4.291 4.340 0.001 0.000 0.235 249 R C 2.565 178.975 176.300 0.183 0.000 1.127 249 R CA 1.159 57.374 56.100 0.192 0.000 0.968 249 R CB -0.209 30.256 30.300 0.276 0.000 0.861 249 R HN 0.348 nan 8.270 nan 0.000 0.440 250 K N 1.241 121.706 120.400 0.109 0.000 2.026 250 K HA -0.116 4.204 4.320 0.001 0.000 0.208 250 K C 2.100 178.738 176.600 0.063 0.000 1.048 250 K CA 1.137 57.477 56.287 0.088 0.000 0.929 250 K CB -0.025 32.506 32.500 0.052 0.000 0.713 250 K HN 0.119 nan 8.250 nan 0.000 0.439 251 L N 0.626 121.866 121.223 0.028 0.000 2.056 251 L HA -0.159 4.181 4.340 0.001 0.000 0.207 251 L C 2.457 179.320 176.870 -0.012 0.000 1.078 251 L CA 0.786 55.629 54.840 0.005 0.000 0.749 251 L CB -0.412 41.639 42.059 -0.013 0.000 0.901 251 L HN 0.033 nan 8.230 nan 0.000 0.433 252 V N 0.327 120.205 119.914 -0.061 0.000 2.358 252 V HA -0.188 3.933 4.120 0.001 0.000 0.246 252 V C 2.635 178.696 176.094 -0.054 0.000 1.047 252 V CA 2.030 64.234 62.300 -0.159 0.000 1.035 252 V CB -1.134 30.418 31.823 -0.452 0.000 0.658 252 V HN 0.559 nan 8.190 nan 0.000 0.452 253 G N -0.541 108.323 108.800 0.106 0.000 2.422 253 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 253 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 253 G C 1.756 176.765 174.900 0.182 0.000 1.146 253 G CA 1.004 46.275 45.100 0.285 0.000 0.769 253 G HN 0.600 nan 8.290 nan 0.000 0.547 254 A N 0.988 123.878 122.820 0.116 0.000 1.898 254 A HA -0.106 4.215 4.320 0.001 0.000 0.216 254 A C 2.164 179.798 177.584 0.082 0.000 1.181 254 A CA 1.802 53.894 52.037 0.091 0.000 0.620 254 A CB -0.650 18.384 19.000 0.057 0.000 0.819 254 A HN 0.485 nan 8.150 nan 0.000 0.442 255 N N 0.069 118.805 118.700 0.061 0.000 2.069 255 N HA -0.159 4.581 4.740 0.001 0.000 0.191 255 N C 1.813 177.374 175.510 0.085 0.000 1.031 255 N CA 1.756 54.833 53.050 0.046 0.000 0.852 255 N CB -0.211 38.281 38.487 0.007 0.000 1.018 255 N HN 0.527 nan 8.380 nan 0.000 0.423 256 I N 1.210 121.865 120.570 0.142 0.000 2.179 256 I HA -0.238 3.933 4.170 0.001 0.000 0.242 256 I C 2.580 178.838 176.117 0.235 0.000 1.088 256 I CA 1.246 62.692 61.300 0.243 0.000 1.357 256 I CB -0.332 37.883 38.000 0.358 0.000 1.051 256 I HN 0.196 nan 8.210 nan 0.000 0.409 257 A N 0.347 123.291 122.820 0.207 0.000 1.930 257 A HA -0.185 4.135 4.320 0.001 0.000 0.217 257 A C 2.341 179.995 177.584 0.116 0.000 1.175 257 A CA 1.429 53.570 52.037 0.174 0.000 0.627 257 A CB -0.522 18.584 19.000 0.177 0.000 0.815 257 A HN 0.328 nan 8.150 nan 0.000 0.443 258 M N -0.923 118.731 119.600 0.091 0.000 2.117 258 M HA -0.146 4.335 4.480 0.001 0.000 0.262 258 M C 1.855 178.185 176.300 0.049 0.000 1.065 258 M CA 1.778 57.108 55.300 0.051 0.000 1.114 258 M CB -0.422 32.203 32.600 0.040 0.000 1.361 258 M HN 0.349 nan 8.290 nan 0.000 0.408 259 D N 0.386 120.827 120.400 0.068 0.000 2.117 259 D HA -0.124 4.517 4.640 0.001 0.000 0.197 259 D C 1.938 178.295 176.300 0.096 0.000 0.987 259 D CA 1.382 55.420 54.000 0.063 0.000 0.829 259 D CB 0.005 40.833 40.800 0.048 0.000 0.961 259 D HN 0.257 nan 8.370 nan 0.000 0.460 260 M N -0.196 119.485 119.600 0.134 0.000 2.080 260 M HA -0.156 4.325 4.480 0.001 0.000 0.260 260 M C 2.344 178.729 176.300 0.141 0.000 1.068 260 M CA 1.381 56.779 55.300 0.164 0.000 1.109 260 M CB -0.271 32.427 32.600 0.163 0.000 1.342 260 M HN 0.068 nan 8.290 nan 0.000 0.405 261 V N -1.689 118.267 119.914 0.070 0.000 2.667 261 V HA -0.179 3.942 4.120 0.001 0.000 0.252 261 V C 2.049 178.172 176.094 0.048 0.000 1.065 261 V CA 1.822 64.126 62.300 0.007 0.000 1.083 261 V CB -1.017 30.610 31.823 -0.327 0.000 0.692 261 V HN 0.454 nan 8.190 nan 0.000 0.468 262 K N 0.061 120.488 120.400 0.045 0.000 2.057 262 K HA -0.076 4.244 4.320 0.001 0.000 0.206 262 K C 2.143 178.800 176.600 0.095 0.000 1.050 262 K CA 1.904 58.222 56.287 0.052 0.000 0.935 262 K CB -0.146 32.376 32.500 0.037 0.000 0.715 262 K HN 0.440 nan 8.250 nan 0.000 0.439 263 I N 1.519 122.157 120.570 0.114 0.000 2.252 263 I HA -0.227 3.943 4.170 0.001 0.000 0.245 263 I C 2.258 178.474 176.117 0.165 0.000 1.102 263 I CA 1.217 62.595 61.300 0.130 0.000 1.385 263 I CB -0.914 37.171 38.000 0.141 0.000 1.064 263 I HN 0.258 nan 8.210 nan 0.000 0.414 264 L N -0.017 121.334 121.223 0.213 0.000 2.046 264 L HA -0.209 4.132 4.340 0.001 0.000 0.208 264 L C 2.773 179.790 176.870 0.246 0.000 1.077 264 L CA 1.361 56.347 54.840 0.242 0.000 0.747 264 L CB -0.578 41.658 42.059 0.295 0.000 0.896 264 L HN 0.229 nan 8.230 nan 0.000 0.432 265 S N -0.061 115.817 115.700 0.296 0.000 2.356 265 S HA -0.246 4.224 4.470 0.001 0.000 0.223 265 S C 2.186 176.876 174.600 0.150 0.000 1.032 265 S CA 1.462 59.817 58.200 0.258 0.000 1.005 265 S CB -0.127 63.190 63.200 0.195 0.000 0.867 265 S HN 0.242 nan 8.310 nan 0.000 0.449 266 R N 1.410 121.984 120.500 0.123 0.000 2.120 266 R HA 0.066 4.406 4.340 0.001 0.000 0.234 266 R C 1.657 178.009 176.300 0.087 0.000 1.123 266 R CA 1.444 57.599 56.100 0.090 0.000 0.975 266 R CB -0.526 29.821 30.300 0.079 0.000 0.866 266 R HN 0.342 nan 8.270 nan 0.000 0.446 267 E N -0.823 119.441 120.200 0.106 0.000 2.512 267 E HA 0.107 4.457 4.350 0.001 0.000 0.195 267 E C 0.756 177.405 176.600 0.083 0.000 1.083 267 E CA 0.760 57.218 56.400 0.097 0.000 0.873 267 E CB 0.196 29.972 29.700 0.126 0.000 0.897 267 E HN 0.540 nan 8.360 nan 0.000 0.514 268 G N 0.319 109.167 108.800 0.080 0.000 2.176 268 G HA2 -0.262 3.698 3.960 0.001 0.000 0.232 268 G HA3 -0.262 3.698 3.960 0.001 0.000 0.232 268 G C 0.387 175.312 174.900 0.041 0.000 0.986 268 G CA 0.172 45.306 45.100 0.057 0.000 0.643 268 G HN 0.172 nan 8.290 nan 0.000 0.522 269 V N 0.530 120.468 119.914 0.040 0.000 2.508 269 V HA 0.466 4.587 4.120 0.001 0.000 0.281 269 V C 1.074 177.117 176.094 -0.085 0.000 1.041 269 V CA 0.795 63.040 62.300 -0.092 0.000 1.016 269 V CB 1.505 33.179 31.823 -0.248 0.000 0.984 269 V HN 0.270 nan 8.190 nan 0.000 0.478 270 K N 2.049 122.378 120.400 -0.117 0.000 2.447 270 K HA 0.323 4.644 4.320 0.001 0.000 0.205 270 K C -0.358 176.220 176.600 -0.037 0.000 1.059 270 K CA 0.026 56.314 56.287 0.002 0.000 1.065 270 K CB 0.468 32.982 32.500 0.024 0.000 0.885 270 K HN 0.672 nan 8.250 nan 0.000 0.545 271 D N -0.137 120.089 120.400 -0.289 0.000 2.896 271 D HA 0.315 4.956 4.640 0.001 0.000 0.241 271 D C -0.959 175.001 176.300 -0.566 0.000 1.188 271 D CA -0.405 53.461 54.000 -0.223 0.000 0.879 271 D CB 1.741 42.460 40.800 -0.135 0.000 1.553 271 D HN -0.166 nan 8.370 nan 0.000 0.515 272 F N 0.618 120.474 119.950 -0.156 0.000 2.569 272 F HA 0.237 4.764 4.527 0.001 0.000 0.312 272 F C -0.151 175.395 175.800 -0.423 0.000 1.109 272 F CA -0.852 56.943 58.000 -0.341 0.000 0.919 272 F CB 1.960 40.694 39.000 -0.444 0.000 1.211 272 F HN 0.290 nan 8.300 nan 0.000 0.446 273 H N 2.549 121.329 119.070 -0.483 0.000 2.539 273 H HA 0.583 5.139 4.556 0.001 0.000 0.332 273 H C -1.642 173.251 175.328 -0.725 0.000 1.031 273 H CA -0.960 54.782 56.048 -0.510 0.000 1.206 273 H CB 0.761 30.295 29.762 -0.381 0.000 1.446 273 H HN 0.383 nan 8.280 nan 0.000 0.496 274 F N 4.670 124.215 119.950 -0.675 0.000 2.415 274 F HA 0.221 4.748 4.527 0.000 0.000 0.348 274 F C -0.600 174.871 175.800 -0.548 0.000 1.119 274 F CA -0.680 57.042 58.000 -0.463 0.000 1.069 274 F CB 0.708 39.649 39.000 -0.098 0.000 1.124 274 F HN 0.553 nan 8.300 nan 0.000 0.472 275 Y N 1.705 121.965 120.300 -0.067 0.000 2.627 275 Y HA 0.126 4.677 4.550 0.001 0.000 0.347 275 Y C 1.737 177.606 175.900 -0.051 0.000 1.099 275 Y CA -0.832 57.212 58.100 -0.093 0.000 1.408 275 Y CB 0.010 38.414 38.460 -0.094 0.000 1.247 275 Y HN 0.692 nan 8.280 nan 0.000 0.506 276 T N -1.706 112.862 114.554 0.024 0.000 2.995 276 T HA -0.085 4.266 4.350 0.001 0.000 0.269 276 T C 1.116 175.851 174.700 0.059 0.000 1.091 276 T CA 0.466 62.565 62.100 -0.003 0.000 1.128 276 T CB -0.345 68.434 68.868 -0.147 0.000 0.891 276 T HN 0.694 nan 8.240 nan 0.000 0.492 277 L N 0.432 121.741 121.223 0.143 0.000 4.001 277 L HA -0.288 4.053 4.340 0.001 0.000 0.413 277 L C 0.351 177.369 176.870 0.247 0.000 1.185 277 L CA 0.444 55.471 54.840 0.312 0.000 0.963 277 L CB -2.628 39.524 42.059 0.155 0.000 1.976 277 L HN 0.417 nan 8.230 nan 0.000 0.939 278 N N -1.576 117.166 118.700 0.069 0.000 2.909 278 N HA -0.150 4.591 4.740 0.001 0.000 0.242 278 N C 0.085 175.583 175.510 -0.020 0.000 0.975 278 N CA 1.426 54.454 53.050 -0.038 0.000 0.921 278 N CB -0.408 37.818 38.487 -0.435 0.000 1.112 278 N HN 0.451 nan 8.380 nan 0.000 0.581 279 R N -0.064 120.442 120.500 0.009 0.000 2.532 279 R HA 0.725 5.066 4.340 0.001 0.000 0.295 279 R C 1.084 177.357 176.300 -0.046 0.000 0.968 279 R CA 0.103 56.190 56.100 -0.022 0.000 0.916 279 R CB 1.131 31.428 30.300 -0.005 0.000 1.124 279 R HN 0.089 nan 8.270 nan 0.000 0.463 280 A N 1.560 124.332 122.820 -0.080 0.000 2.014 280 A HA -0.019 4.302 4.320 0.001 0.000 0.210 280 A C 1.797 179.325 177.584 -0.093 0.000 1.188 280 A CA 0.446 52.410 52.037 -0.123 0.000 0.731 280 A CB -0.180 18.725 19.000 -0.158 0.000 0.858 280 A HN 0.842 nan 8.150 nan 0.000 0.464 281 E N 0.072 120.223 120.200 -0.082 0.000 2.068 281 E HA -0.293 4.058 4.350 0.001 0.000 0.207 281 E C 1.986 178.583 176.600 -0.006 0.000 1.032 281 E CA 2.150 58.517 56.400 -0.053 0.000 0.839 281 E CB -0.250 29.420 29.700 -0.050 0.000 0.758 281 E HN 0.649 nan 8.360 nan 0.000 0.457 282 M N -0.108 119.485 119.600 -0.011 0.000 2.077 282 M HA -0.136 4.345 4.480 0.001 0.000 0.261 282 M C 2.602 178.875 176.300 -0.045 0.000 1.070 282 M CA 1.399 56.700 55.300 0.002 0.000 1.125 282 M CB -0.175 32.442 32.600 0.029 0.000 1.339 282 M HN 0.019 nan 8.290 nan 0.000 0.409 283 S N -0.367 115.266 115.700 -0.111 0.000 2.382 283 S HA -0.187 4.283 4.470 0.001 0.000 0.228 283 S C 1.741 176.139 174.600 -0.337 0.000 1.027 283 S CA 1.246 59.244 58.200 -0.338 0.000 0.991 283 S CB -0.523 62.469 63.200 -0.347 0.000 0.823 283 S HN 0.428 nan 8.310 nan 0.000 0.469 284 Y N 2.132 122.258 120.300 -0.290 0.000 2.181 284 Y HA -0.158 4.393 4.550 0.001 0.000 0.288 284 Y C 2.410 178.237 175.900 -0.122 0.000 1.146 284 Y CA 1.178 59.153 58.100 -0.209 0.000 1.164 284 Y CB -0.596 37.759 38.460 -0.176 0.000 0.982 284 Y HN 0.234 nan 8.280 nan 0.000 0.515 285 A N 0.129 122.991 122.820 0.070 0.000 1.898 285 A HA -0.137 4.183 4.320 0.001 0.000 0.216 285 A C 2.217 179.792 177.584 -0.015 0.000 1.181 285 A CA 1.798 53.863 52.037 0.046 0.000 0.620 285 A CB -1.056 17.973 19.000 0.049 0.000 0.819 285 A HN 0.560 nan 8.150 nan 0.000 0.442 286 I N -0.603 119.920 120.570 -0.080 0.000 2.226 286 I HA -0.325 3.846 4.170 0.001 0.000 0.245 286 I C 2.452 178.480 176.117 -0.149 0.000 1.100 286 I CA 1.097 62.347 61.300 -0.083 0.000 1.374 286 I CB -0.481 37.494 38.000 -0.042 0.000 1.057 286 I HN 0.363 nan 8.210 nan 0.000 0.413 287 C N -0.205 118.934 119.300 -0.268 0.000 2.425 287 C HA -0.214 4.247 4.460 0.001 0.000 0.277 287 C C 2.820 177.691 174.990 -0.199 0.000 1.280 287 C CA 1.251 60.122 59.018 -0.244 0.000 1.744 287 C CB -1.378 26.197 27.740 -0.274 0.000 1.989 287 C HN 0.557 nan 8.230 nan 0.000 0.491 288 H N 1.454 120.358 119.070 -0.278 0.000 2.352 288 H HA -0.149 4.408 4.556 0.001 0.000 0.299 288 H C 2.337 177.589 175.328 -0.126 0.000 1.097 288 H CA 2.481 58.400 56.048 -0.215 0.000 1.311 288 H CB -0.214 29.441 29.762 -0.179 0.000 1.377 288 H HN 0.561 nan 8.280 nan 0.000 0.504 289 T N -1.692 112.808 114.554 -0.091 0.000 2.915 289 T HA -0.099 4.251 4.350 0.001 0.000 0.269 289 T C 1.873 176.485 174.700 -0.146 0.000 1.071 289 T CA 1.260 63.298 62.100 -0.102 0.000 1.132 289 T CB -0.421 68.430 68.868 -0.028 0.000 0.878 289 T HN 0.340 nan 8.240 nan 0.000 0.479 290 L N 0.767 121.894 121.223 -0.160 0.000 2.627 290 L HA 0.357 4.698 4.340 0.001 0.000 0.233 290 L C 2.033 178.826 176.870 -0.128 0.000 1.144 290 L CA 0.418 55.173 54.840 -0.141 0.000 0.892 290 L CB -0.495 41.458 42.059 -0.177 0.000 1.039 290 L HN 0.626 nan 8.230 nan 0.000 0.442 291 G N -0.195 108.487 108.800 -0.196 0.000 2.159 291 G HA2 -0.256 3.705 3.960 0.001 0.000 0.256 291 G HA3 -0.256 3.705 3.960 0.001 0.000 0.256 291 G C 0.263 175.073 174.900 -0.150 0.000 0.977 291 G CA 0.089 45.078 45.100 -0.186 0.000 0.652 291 G HN 0.121 nan 8.290 nan 0.000 0.531 292 V N 1.933 121.757 119.914 -0.149 0.000 2.338 292 V HA 0.550 4.670 4.120 0.001 0.000 0.255 292 V C 0.803 176.806 176.094 -0.151 0.000 1.082 292 V CA 0.052 62.286 62.300 -0.109 0.000 0.951 292 V CB 0.273 32.046 31.823 -0.083 0.000 1.102 292 V HN 0.457 nan 8.190 nan 0.000 0.489 293 R N 4.897 125.336 120.500 -0.102 0.000 2.867 293 R HA 0.643 4.984 4.340 0.001 0.000 0.268 293 R C -2.436 173.859 176.300 -0.009 0.000 1.014 293 R CA -1.664 54.393 56.100 -0.072 0.000 0.946 293 R CB 1.605 31.892 30.300 -0.022 0.000 1.208 293 R HN 0.440 nan 8.270 nan 0.000 0.477 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.144 63.100 0.073 0.000 0.800 294 P CB 0.000 31.778 31.700 0.130 0.000 0.726