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 2pvc_1_A DATA FIRST_RESID 34 DATA SEQUENCE GRDLIAYEVK ANQRNIEDIC ICCGSLQVHT QHPLFEGGIC APCKDKFLDA DATA SEQUENCE LFLYDDDGYQ SYCSICCSGE TLLICGNPDC TRCYCFECVD SLVGPGTSGK DATA SEQUENCE VHAMSNWVCY LCLPSSRSGL LQRRRKWRSQ LKAFYDRESE NPLEMFETVP DATA SEQUENCE VWRRQPVRVL SLFEDIKKEL TSLGFLESGS DPGQLKHVVD VTDTVRKDVE DATA SEQUENCE EWGPFDLVYG ATPPLGHTCD RPPSWYLFQF HRLLQYARPK PGSPGPFFWM DATA SEQUENCE FVDNLVLNKE DLDVASRFLE MEPVTIPDVH GGSLQNAVRV WSNIPAIRSR DATA SEQUENCE HWALVSEEEL SLLAQNKQSS KLAAKWPTKL VKNCFLPLRE YFKYFST 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 34 G C 0.000 174.889 174.900 -0.019 0.000 0.946 34 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 35 R N 0.669 121.156 120.500 -0.021 0.000 2.039 35 R HA 0.068 4.408 4.340 0.000 0.000 0.218 35 R C 2.044 178.330 176.300 -0.024 0.000 1.220 35 R CA 1.004 57.089 56.100 -0.025 0.000 0.993 35 R CB -0.294 29.990 30.300 -0.026 0.000 0.881 35 R HN 0.429 nan 8.270 nan 0.000 0.450 36 D N 2.093 122.480 120.400 -0.021 0.000 2.220 36 D HA -0.220 4.420 4.640 0.000 0.000 0.198 36 D C 1.852 178.151 176.300 -0.002 0.000 1.001 36 D CA 1.226 55.217 54.000 -0.015 0.000 0.875 36 D CB -0.385 40.406 40.800 -0.016 0.000 0.921 36 D HN 0.060 nan 8.370 nan 0.000 0.454 37 L N 1.809 123.029 121.223 -0.005 0.000 2.064 37 L HA -0.235 4.105 4.340 0.000 0.000 0.216 37 L C 2.760 179.656 176.870 0.043 0.000 1.077 37 L CA 1.579 56.424 54.840 0.009 0.000 0.766 37 L CB -1.078 40.977 42.059 -0.008 0.000 0.890 37 L HN 0.287 nan 8.230 nan 0.000 0.435 38 I N -2.289 118.291 120.570 0.017 0.000 2.121 38 I HA -0.409 3.761 4.170 0.000 0.000 0.243 38 I C 2.584 178.719 176.117 0.030 0.000 1.047 38 I CA 1.720 63.028 61.300 0.013 0.000 1.308 38 I CB -1.427 36.560 38.000 -0.021 0.000 1.015 38 I HN 0.210 nan 8.210 nan 0.000 0.410 39 A N 0.944 123.778 122.820 0.024 0.000 1.882 39 A HA -0.349 3.971 4.320 0.000 0.000 0.220 39 A C 2.397 180.012 177.584 0.053 0.000 1.253 39 A CA 2.657 54.709 52.037 0.024 0.000 0.664 39 A CB -1.697 17.320 19.000 0.029 0.000 0.838 39 A HN 0.721 nan 8.150 nan 0.000 0.460 40 Y N 0.523 120.807 120.300 -0.026 0.000 2.181 40 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 40 Y C 2.290 178.178 175.900 -0.019 0.000 1.146 40 Y CA 2.011 60.099 58.100 -0.020 0.000 1.164 40 Y CB -0.017 38.432 38.460 -0.018 0.000 0.982 40 Y HN 0.369 nan 8.280 nan 0.000 0.515 41 E N -0.485 119.839 120.200 0.207 0.000 2.455 41 E HA -0.130 4.220 4.350 0.000 0.000 0.202 41 E C 1.696 178.313 176.600 0.029 0.000 1.045 41 E CA 1.085 57.558 56.400 0.121 0.000 0.872 41 E CB 0.058 29.806 29.700 0.081 0.000 0.792 41 E HN 0.460 nan 8.360 nan 0.000 0.542 42 V N -0.568 119.339 119.914 -0.011 0.000 3.250 42 V HA 0.046 4.166 4.120 0.000 0.000 0.240 42 V C 1.529 177.580 176.094 -0.073 0.000 1.275 42 V CA 0.269 62.547 62.300 -0.036 0.000 1.206 42 V CB 0.208 32.013 31.823 -0.030 0.000 0.976 42 V HN 0.020 nan 8.190 nan 0.000 0.467 43 K N 0.415 120.750 120.400 -0.107 0.000 2.387 43 K HA 0.528 4.848 4.320 0.000 0.000 0.198 43 K C 1.081 177.544 176.600 -0.228 0.000 1.022 43 K CA 0.709 56.916 56.287 -0.133 0.000 1.128 43 K CB 0.970 33.407 32.500 -0.105 0.000 0.853 43 K HN 0.463 nan 8.250 nan 0.000 0.523 44 A N 1.060 123.675 122.820 -0.341 0.000 1.845 44 A HA 0.065 4.385 4.320 0.000 0.000 0.188 44 A C 1.254 178.666 177.584 -0.287 0.000 2.173 44 A CA -0.059 51.664 52.037 -0.523 0.000 1.255 44 A CB -0.359 17.765 19.000 -1.460 0.000 0.999 44 A HN 0.058 nan 8.150 nan 0.000 0.634 45 N N 0.398 118.976 118.700 -0.204 0.000 2.348 45 N HA -0.050 4.690 4.740 0.000 0.000 0.185 45 N C -0.559 174.927 175.510 -0.039 0.000 1.019 45 N CA 1.117 54.146 53.050 -0.035 0.000 0.880 45 N CB -0.322 38.204 38.487 0.066 0.000 0.965 45 N HN 0.518 nan 8.380 nan 0.000 0.437 46 Q N -0.370 119.392 119.800 -0.063 0.000 2.451 46 Q HA -0.180 4.161 4.340 0.000 0.000 0.334 46 Q C -0.951 175.039 176.000 -0.017 0.000 1.462 46 Q CA 0.291 56.068 55.803 -0.044 0.000 0.876 46 Q CB -0.740 27.973 28.738 -0.042 0.000 1.125 46 Q HN 0.246 nan 8.270 nan 0.000 0.358 47 R N 0.997 121.492 120.500 -0.008 0.000 2.596 47 R HA 0.385 4.725 4.340 0.000 0.000 0.267 47 R C 0.199 176.500 176.300 0.002 0.000 1.026 47 R CA -1.177 54.925 56.100 0.005 0.000 1.087 47 R CB 0.441 30.750 30.300 0.015 0.000 1.132 47 R HN 0.238 nan 8.270 nan 0.000 0.531 48 N N 2.946 121.651 118.700 0.008 0.000 2.521 48 N HA 0.031 4.771 4.740 0.000 0.000 0.236 48 N C 1.660 177.178 175.510 0.013 0.000 1.067 48 N CA -0.254 52.802 53.050 0.011 0.000 0.939 48 N CB 0.229 38.725 38.487 0.016 0.000 1.201 48 N HN 0.524 nan 8.380 nan 0.000 0.511 49 I N 0.572 121.146 120.570 0.006 0.000 2.242 49 I HA -0.389 3.782 4.170 0.000 0.000 0.242 49 I C 1.064 177.189 176.117 0.013 0.000 0.998 49 I CA 1.658 62.959 61.300 0.002 0.000 1.283 49 I CB -1.172 36.826 38.000 -0.003 0.000 0.985 49 I HN 0.514 nan 8.210 nan 0.000 0.415 50 E N 0.731 120.947 120.200 0.027 0.000 2.444 50 E HA -0.195 4.155 4.350 0.000 0.000 0.204 50 E C 0.958 177.582 176.600 0.039 0.000 1.049 50 E CA 1.111 57.536 56.400 0.041 0.000 0.872 50 E CB -0.442 29.287 29.700 0.048 0.000 0.791 50 E HN 0.689 nan 8.360 nan 0.000 0.548 51 D N 0.037 120.454 120.400 0.028 0.000 2.462 51 D HA 0.148 4.788 4.640 0.000 0.000 0.221 51 D C 0.289 176.602 176.300 0.022 0.000 1.173 51 D CA -0.006 54.010 54.000 0.027 0.000 0.831 51 D CB 0.589 41.403 40.800 0.023 0.000 1.001 51 D HN 0.213 nan 8.370 nan 0.000 0.499 52 I N -1.377 119.202 120.570 0.016 0.000 2.599 52 I HA 0.241 4.411 4.170 0.000 0.000 0.285 52 I C 0.128 176.240 176.117 -0.008 0.000 1.168 52 I CA -1.110 60.194 61.300 0.007 0.000 1.060 52 I CB 1.233 39.234 38.000 0.002 0.000 1.249 52 I HN -0.251 nan 8.210 nan 0.000 0.442 53 C N 7.723 127.021 119.300 -0.003 0.000 2.040 53 C HA 0.018 4.478 4.460 0.000 0.000 0.431 53 C C 1.950 176.900 174.990 -0.068 0.000 1.468 53 C CA 0.032 59.035 59.018 -0.025 0.000 1.473 53 C CB -1.709 26.027 27.740 -0.005 0.000 2.716 53 C HN 0.825 nan 8.230 nan 0.000 0.621 54 I N 3.563 124.063 120.570 -0.117 0.000 3.164 54 I HA -0.059 4.111 4.170 0.000 0.000 0.278 54 I C 2.013 178.024 176.117 -0.176 0.000 1.320 54 I CA 0.557 61.763 61.300 -0.156 0.000 1.422 54 I CB -1.106 36.767 38.000 -0.212 0.000 1.066 54 I HN 0.659 nan 8.210 nan 0.000 0.503 55 C N 1.082 120.289 119.300 -0.154 0.000 2.793 55 C HA -0.034 4.426 4.460 0.000 0.000 0.285 55 C C 2.916 177.875 174.990 -0.053 0.000 1.325 55 C CA 0.842 59.796 59.018 -0.108 0.000 1.694 55 C CB -0.365 27.330 27.740 -0.075 0.000 2.151 55 C HN 0.842 nan 8.230 nan 0.000 0.532 56 C N -0.452 118.830 119.300 -0.032 0.000 3.065 56 C HA 0.605 5.065 4.460 0.000 0.000 0.285 56 C C 1.824 176.803 174.990 -0.019 0.000 1.257 56 C CA 0.394 59.403 59.018 -0.017 0.000 1.691 56 C CB -0.774 26.967 27.740 0.000 0.000 2.089 56 C HN 0.885 nan 8.230 nan 0.000 0.630 57 G N 0.969 109.754 108.800 -0.025 0.000 2.349 57 G HA2 -0.225 3.735 3.960 0.000 0.000 0.213 57 G HA3 -0.225 3.735 3.960 0.000 0.000 0.213 57 G C 0.385 175.280 174.900 -0.008 0.000 1.044 57 G CA 0.369 45.458 45.100 -0.020 0.000 0.633 57 G HN 1.016 nan 8.290 nan 0.000 0.506 58 S N -0.000 115.699 115.700 -0.001 0.000 2.536 58 S HA 0.153 4.623 4.470 0.000 0.000 0.294 58 S C 1.608 176.214 174.600 0.010 0.000 1.289 58 S CA 0.967 59.171 58.200 0.007 0.000 1.035 58 S CB 0.359 63.569 63.200 0.015 0.000 0.783 58 S HN 0.724 nan 8.310 nan 0.000 0.497 59 L N 2.448 123.678 121.223 0.012 0.000 2.463 59 L HA 0.278 4.618 4.340 0.000 0.000 0.219 59 L C 1.264 178.146 176.870 0.020 0.000 1.088 59 L CA 0.916 55.765 54.840 0.015 0.000 0.849 59 L CB -0.345 41.721 42.059 0.013 0.000 1.012 59 L HN 0.640 nan 8.230 nan 0.000 0.468 60 Q N 1.482 121.295 119.800 0.022 0.000 2.369 60 Q HA 0.301 4.641 4.340 0.000 0.000 0.247 60 Q C -0.583 175.442 176.000 0.042 0.000 1.083 60 Q CA -0.349 55.469 55.803 0.025 0.000 0.905 60 Q CB 1.226 29.977 28.738 0.021 0.000 1.305 60 Q HN 0.175 nan 8.270 nan 0.000 0.465 61 V N -0.520 119.421 119.914 0.045 0.000 2.644 61 V HA 0.176 4.296 4.120 0.000 0.000 0.295 61 V C 0.761 176.913 176.094 0.097 0.000 1.053 61 V CA -0.543 61.803 62.300 0.077 0.000 0.987 61 V CB 1.678 33.543 31.823 0.069 0.000 1.006 61 V HN 0.772 nan 8.190 nan 0.000 0.472 62 H N 1.986 121.086 119.070 0.050 0.000 2.516 62 H HA 0.291 4.847 4.556 0.000 0.000 0.284 62 H C 0.665 176.030 175.328 0.061 0.000 0.999 62 H CA 1.503 57.581 56.048 0.050 0.000 1.303 62 H CB 1.203 30.998 29.762 0.054 0.000 1.452 62 H HN 0.896 nan 8.280 nan 0.000 0.530 63 T N -0.092 114.630 114.554 0.279 0.000 2.774 63 T HA 0.127 4.477 4.350 0.000 0.000 0.325 63 T C -1.320 173.493 174.700 0.188 0.000 1.753 63 T CA -0.714 61.520 62.100 0.223 0.000 1.024 63 T CB 1.016 70.043 68.868 0.267 0.000 1.628 63 T HN 0.423 nan 8.240 nan 0.000 0.497 64 Q N 1.855 121.754 119.800 0.164 0.000 2.540 64 Q HA 0.198 4.538 4.340 0.000 0.000 0.256 64 Q C -0.531 175.563 176.000 0.157 0.000 1.084 64 Q CA -0.092 55.800 55.803 0.147 0.000 0.956 64 Q CB 0.200 29.014 28.738 0.127 0.000 1.303 64 Q HN 0.702 nan 8.270 nan 0.000 0.509 65 H N 1.165 120.235 119.070 0.000 0.000 2.548 65 H HA 0.222 4.778 4.556 0.000 0.000 0.331 65 H C -2.134 173.127 175.328 -0.112 0.000 1.093 65 H CA -1.810 54.170 56.048 -0.113 0.000 1.367 65 H CB 1.396 31.108 29.762 -0.083 0.000 1.455 65 H HN 0.435 nan 8.280 nan 0.000 0.519 66 P HA -0.167 nan 4.420 nan 0.000 0.202 66 P C 1.260 178.345 177.300 -0.358 0.000 1.189 66 P CA 0.940 63.755 63.100 -0.475 0.000 0.921 66 P CB 0.247 31.572 31.700 -0.626 0.000 0.756 67 L N -3.126 117.777 121.223 -0.532 0.000 2.187 67 L HA -0.077 4.263 4.340 0.000 0.000 0.213 67 L C 1.029 177.504 176.870 -0.658 0.000 1.100 67 L CA 1.657 56.161 54.840 -0.560 0.000 0.765 67 L CB -1.049 40.615 42.059 -0.657 0.000 0.904 67 L HN -0.045 nan 8.230 nan 0.000 0.437 68 F N -2.261 117.749 119.950 0.099 0.000 2.679 68 F HA 0.378 4.905 4.527 0.000 0.000 0.341 68 F C 0.462 176.345 175.800 0.138 0.000 1.095 68 F CA -1.283 56.798 58.000 0.136 0.000 1.004 68 F CB 0.908 39.985 39.000 0.130 0.000 1.388 68 F HN -0.353 nan 8.300 nan 0.000 0.505 69 E N 0.534 120.915 120.200 0.301 0.000 2.052 69 E HA 0.529 4.879 4.350 0.000 0.000 0.283 69 E C -0.079 176.592 176.600 0.118 0.000 1.071 69 E CA 0.058 56.559 56.400 0.168 0.000 0.851 69 E CB 0.185 29.957 29.700 0.120 0.000 1.066 69 E HN 0.763 nan 8.360 nan 0.000 0.396 70 G N 2.435 111.302 108.800 0.112 0.000 2.539 70 G HA2 0.496 4.457 3.960 0.000 0.000 0.138 70 G HA3 0.496 4.457 3.960 0.000 0.000 0.138 70 G C -0.424 174.515 174.900 0.065 0.000 1.148 70 G CA -0.212 44.918 45.100 0.051 0.000 1.057 70 G HN 0.719 nan 8.290 nan 0.000 0.511 71 G N -1.161 107.656 108.800 0.028 0.000 2.727 71 G HA2 0.688 4.649 3.960 0.000 0.000 0.289 71 G HA3 0.688 4.649 3.960 0.000 0.000 0.289 71 G C -1.820 173.100 174.900 0.032 0.000 1.418 71 G CA -0.605 44.527 45.100 0.054 0.000 0.818 71 G HN 0.821 nan 8.290 nan 0.000 0.486 72 I N 0.237 120.851 120.570 0.073 0.000 2.680 72 I HA 0.238 4.408 4.170 0.000 0.000 0.291 72 I C 0.397 176.577 176.117 0.105 0.000 1.244 72 I CA -0.842 60.500 61.300 0.069 0.000 1.042 72 I CB 2.022 40.074 38.000 0.088 0.000 1.277 72 I HN 0.908 nan 8.210 nan 0.000 0.423 73 C N 3.393 122.743 119.300 0.083 0.000 2.656 73 C HA 0.625 5.086 4.460 0.000 0.000 0.391 73 C C 1.977 177.043 174.990 0.125 0.000 1.300 73 C CA 0.244 59.322 59.018 0.101 0.000 2.302 73 C CB 0.905 28.685 27.740 0.067 0.000 2.655 73 C HN 0.991 nan 8.230 nan 0.000 0.656 74 A N 2.290 125.206 122.820 0.160 0.000 1.859 74 A HA -0.049 4.271 4.320 0.000 0.000 0.217 74 A C -0.040 177.594 177.584 0.084 0.000 1.198 74 A CA 2.323 54.453 52.037 0.155 0.000 0.629 74 A CB -2.186 16.946 19.000 0.219 0.000 0.830 74 A HN 0.822 nan 8.150 nan 0.000 0.446 75 P HA -0.047 nan 4.420 nan 0.000 0.222 75 P C 1.369 178.720 177.300 0.085 0.000 1.147 75 P CA 0.907 64.049 63.100 0.070 0.000 0.790 75 P CB -0.152 31.582 31.700 0.057 0.000 0.780 76 C N -0.790 118.564 119.300 0.091 0.000 2.505 76 C HA -0.003 4.457 4.460 0.000 0.000 0.279 76 C C 2.600 177.692 174.990 0.170 0.000 1.316 76 C CA 0.420 59.505 59.018 0.112 0.000 1.720 76 C CB -1.038 26.748 27.740 0.076 0.000 2.050 76 C HN 0.261 nan 8.230 nan 0.000 0.493 77 K N 1.227 121.718 120.400 0.152 0.000 1.977 77 K HA -0.244 4.076 4.320 0.000 0.000 0.218 77 K C 1.523 178.280 176.600 0.262 0.000 1.051 77 K CA 2.403 58.826 56.287 0.228 0.000 0.953 77 K CB -0.655 31.895 32.500 0.083 0.000 0.727 77 K HN 0.292 nan 8.250 nan 0.000 0.445 78 D N 0.624 121.098 120.400 0.122 0.000 2.244 78 D HA -0.174 4.466 4.640 0.000 0.000 0.197 78 D C 1.685 178.079 176.300 0.155 0.000 1.006 78 D CA 1.172 55.231 54.000 0.099 0.000 0.888 78 D CB 0.008 40.839 40.800 0.051 0.000 0.912 78 D HN 0.206 nan 8.370 nan 0.000 0.452 79 K N -0.719 119.795 120.400 0.190 0.000 2.459 79 K HA 0.025 4.346 4.320 0.000 0.000 0.193 79 K C 1.698 178.471 176.600 0.288 0.000 1.030 79 K CA -0.130 56.278 56.287 0.203 0.000 1.026 79 K CB -0.150 32.452 32.500 0.170 0.000 0.809 79 K HN 0.281 nan 8.250 nan 0.000 0.504 80 F N 0.723 120.777 119.950 0.173 0.000 2.138 80 F HA -0.104 4.423 4.527 0.000 0.000 0.283 80 F C 1.643 177.574 175.800 0.217 0.000 1.100 80 F CA 0.577 58.695 58.000 0.197 0.000 1.189 80 F CB -0.076 39.066 39.000 0.236 0.000 1.060 80 F HN -0.204 nan 8.300 nan 0.000 0.492 81 L N 0.635 122.113 121.223 0.426 0.000 2.197 81 L HA -0.288 4.052 4.340 0.000 0.000 0.215 81 L C 1.859 178.806 176.870 0.128 0.000 1.095 81 L CA 1.652 56.657 54.840 0.275 0.000 0.764 81 L CB -1.068 41.101 42.059 0.185 0.000 0.897 81 L HN 0.254 nan 8.230 nan 0.000 0.436 82 D N -0.434 120.036 120.400 0.115 0.000 2.350 82 D HA 0.026 4.666 4.640 0.000 0.000 0.216 82 D C 0.607 176.919 176.300 0.020 0.000 0.968 82 D CA 1.071 55.116 54.000 0.074 0.000 0.894 82 D CB 0.295 41.153 40.800 0.097 0.000 0.909 82 D HN 0.336 nan 8.370 nan 0.000 0.520 83 A N 0.481 123.275 122.820 -0.042 0.000 3.007 83 A HA 0.339 4.659 4.320 0.000 0.000 0.314 83 A C 0.340 177.764 177.584 -0.267 0.000 1.153 83 A CA -0.490 51.430 52.037 -0.195 0.000 0.780 83 A CB 0.130 18.950 19.000 -0.300 0.000 1.258 83 A HN 0.056 nan 8.150 nan 0.000 0.460 84 L N -0.129 121.008 121.223 -0.143 0.000 2.296 84 L HA 0.331 4.672 4.340 0.000 0.000 0.193 84 L C 0.527 177.271 176.870 -0.210 0.000 1.123 84 L CA 0.895 55.626 54.840 -0.181 0.000 0.805 84 L CB 0.048 42.169 42.059 0.103 0.000 1.004 84 L HN 0.658 nan 8.230 nan 0.000 0.478 85 F N 1.273 121.190 119.950 -0.056 0.000 2.987 85 F HA 0.223 4.750 4.527 0.000 0.000 0.302 85 F C -0.132 175.763 175.800 0.157 0.000 1.221 85 F CA -0.432 57.624 58.000 0.094 0.000 1.307 85 F CB -0.012 39.002 39.000 0.024 0.000 1.108 85 F HN -0.094 nan 8.300 nan 0.000 0.521 86 L N 1.540 122.778 121.223 0.025 0.000 2.283 86 L HA 0.194 4.534 4.340 0.000 0.000 0.287 86 L C -0.350 176.462 176.870 -0.097 0.000 1.073 86 L CA -0.100 54.701 54.840 -0.064 0.000 0.822 86 L CB -0.583 41.260 42.059 -0.359 0.000 1.186 86 L HN 0.218 nan 8.230 nan 0.000 0.436 87 Y N 1.782 122.028 120.300 -0.091 0.000 2.631 87 Y HA 0.549 5.099 4.550 0.000 0.000 0.328 87 Y C 0.355 176.238 175.900 -0.029 0.000 1.118 87 Y CA -1.028 57.035 58.100 -0.061 0.000 1.206 87 Y CB 1.450 39.873 38.460 -0.062 0.000 1.337 87 Y HN 0.477 nan 8.280 nan 0.000 0.515 88 D N -0.561 119.917 120.400 0.130 0.000 2.645 88 D HA 0.138 4.778 4.640 0.000 0.000 0.228 88 D C -0.127 176.234 176.300 0.102 0.000 1.148 88 D CA -0.415 53.644 54.000 0.098 0.000 0.860 88 D CB 1.816 42.665 40.800 0.082 0.000 1.548 88 D HN 0.561 nan 8.370 nan 0.000 0.460 89 D N 0.580 121.024 120.400 0.074 0.000 2.315 89 D HA -0.220 4.420 4.640 0.000 0.000 0.198 89 D C 1.061 177.407 176.300 0.077 0.000 1.010 89 D CA 1.513 55.550 54.000 0.061 0.000 0.911 89 D CB 0.125 40.953 40.800 0.047 0.000 0.897 89 D HN 0.515 nan 8.370 nan 0.000 0.455 90 D N -0.957 119.511 120.400 0.114 0.000 2.347 90 D HA 0.074 4.714 4.640 0.000 0.000 0.213 90 D C 1.521 177.926 176.300 0.174 0.000 0.985 90 D CA 0.942 55.039 54.000 0.162 0.000 0.879 90 D CB -0.133 40.783 40.800 0.194 0.000 0.919 90 D HN 0.253 nan 8.370 nan 0.000 0.526 91 G N -0.843 108.019 108.800 0.104 0.000 2.131 91 G HA2 -0.208 3.752 3.960 0.000 0.000 0.201 91 G HA3 -0.208 3.752 3.960 0.000 0.000 0.201 91 G C -0.500 174.234 174.900 -0.277 0.000 1.000 91 G CA -0.024 45.026 45.100 -0.083 0.000 0.680 91 G HN 0.331 nan 8.290 nan 0.000 0.514 92 Y N -0.515 119.766 120.300 -0.031 0.000 2.633 92 Y HA 0.630 5.180 4.550 0.000 0.000 0.339 92 Y C 0.831 176.471 175.900 -0.434 0.000 1.045 92 Y CA -1.092 56.898 58.100 -0.183 0.000 1.098 92 Y CB 0.738 39.113 38.460 -0.143 0.000 1.296 92 Y HN 0.154 nan 8.280 nan 0.000 0.494 93 Q N 0.486 120.020 119.800 -0.443 0.000 2.286 93 Q HA -0.014 4.326 4.340 0.000 0.000 0.290 93 Q C 1.078 176.923 176.000 -0.257 0.000 1.049 93 Q CA 0.451 55.892 55.803 -0.604 0.000 0.923 93 Q CB 1.088 29.548 28.738 -0.464 0.000 1.183 93 Q HN 0.856 nan 8.270 nan 0.000 0.383 94 S N 3.382 118.943 115.700 -0.232 0.000 2.343 94 S HA -0.110 4.360 4.470 0.000 0.000 0.219 94 S C 0.525 175.268 174.600 0.238 0.000 1.033 94 S CA 0.990 59.189 58.200 -0.001 0.000 1.014 94 S CB 0.051 63.207 63.200 -0.074 0.000 0.915 94 S HN 0.567 nan 8.310 nan 0.000 0.435 95 Y N -0.198 120.037 120.300 -0.110 0.000 2.421 95 Y HA 0.396 4.946 4.550 0.000 0.000 0.366 95 Y C 1.014 176.858 175.900 -0.093 0.000 1.360 95 Y CA -1.309 56.748 58.100 -0.073 0.000 1.663 95 Y CB 0.110 38.540 38.460 -0.051 0.000 1.677 95 Y HN 0.262 nan 8.280 nan 0.000 0.584 96 C N 0.467 119.850 119.300 0.138 0.000 2.405 96 C HA 0.210 4.671 4.460 0.000 0.000 0.365 96 C C 1.473 176.495 174.990 0.053 0.000 1.233 96 C CA -0.327 58.718 59.018 0.044 0.000 2.230 96 C CB 0.266 28.053 27.740 0.078 0.000 2.443 96 C HN 0.874 nan 8.230 nan 0.000 0.556 97 S N 3.043 118.700 115.700 -0.071 0.000 2.474 97 S HA -0.056 4.414 4.470 0.000 0.000 0.235 97 S C 1.329 176.134 174.600 0.342 0.000 0.997 97 S CA 1.264 59.469 58.200 0.008 0.000 0.949 97 S CB -0.194 62.807 63.200 -0.332 0.000 0.766 97 S HN 0.806 nan 8.310 nan 0.000 0.517 98 I N 0.175 120.951 120.570 0.342 0.000 3.194 98 I HA 0.040 4.210 4.170 0.000 0.000 0.271 98 I C 1.506 177.752 176.117 0.216 0.000 1.150 98 I CA 0.500 61.996 61.300 0.326 0.000 1.440 98 I CB 0.244 38.325 38.000 0.134 0.000 1.276 98 I HN 0.382 nan 8.210 nan 0.000 0.457 99 C N -1.764 117.645 119.300 0.181 0.000 3.385 99 C HA 0.425 4.885 4.460 0.000 0.000 0.288 99 C C 1.529 176.640 174.990 0.201 0.000 1.429 99 C CA -1.053 58.054 59.018 0.148 0.000 1.778 99 C CB -1.153 26.623 27.740 0.060 0.000 2.503 99 C HN 0.679 nan 8.230 nan 0.000 0.646 100 C N 1.014 120.463 119.300 0.249 0.000 5.004 100 C HA -0.190 4.271 4.460 0.000 0.000 0.279 100 C C 1.182 176.232 174.990 0.100 0.000 1.815 100 C CA 1.175 60.347 59.018 0.257 0.000 1.785 100 C CB -3.027 24.913 27.740 0.333 0.000 2.284 100 C HN 0.926 nan 8.230 nan 0.000 0.590 101 S N 0.660 116.382 115.700 0.037 0.000 2.531 101 S HA 0.479 4.949 4.470 0.000 0.000 0.279 101 S C 0.919 175.472 174.600 -0.077 0.000 1.305 101 S CA 0.723 58.883 58.200 -0.066 0.000 1.058 101 S CB 0.984 64.173 63.200 -0.017 0.000 0.899 101 S HN 0.962 nan 8.310 nan 0.000 0.493 102 G N 3.489 112.175 108.800 -0.189 0.000 4.144 102 G HA2 0.201 4.161 3.960 0.000 0.000 0.297 102 G HA3 0.201 4.161 3.960 0.000 0.000 0.297 102 G C 0.674 175.537 174.900 -0.061 0.000 1.090 102 G CA -0.269 44.768 45.100 -0.105 0.000 0.870 102 G HN 0.682 nan 8.290 nan 0.000 0.532 103 E N 0.461 120.636 120.200 -0.041 0.000 2.031 103 E HA -0.036 4.314 4.350 0.000 0.000 0.193 103 E C 1.035 177.655 176.600 0.034 0.000 0.994 103 E CA 1.236 57.626 56.400 -0.017 0.000 0.800 103 E CB 0.070 29.760 29.700 -0.017 0.000 0.752 103 E HN 0.240 nan 8.360 nan 0.000 0.447 104 T N -0.906 113.705 114.554 0.096 0.000 2.900 104 T HA 0.655 5.005 4.350 0.000 0.000 0.295 104 T C -1.429 173.408 174.700 0.230 0.000 1.044 104 T CA -0.814 61.407 62.100 0.201 0.000 0.995 104 T CB 0.457 69.486 68.868 0.268 0.000 1.072 104 T HN 0.066 nan 8.240 nan 0.000 0.473 105 L N 3.697 125.038 121.223 0.197 0.000 2.445 105 L HA 0.567 4.907 4.340 0.000 0.000 0.262 105 L C -0.999 175.827 176.870 -0.072 0.000 0.974 105 L CA -0.962 53.906 54.840 0.046 0.000 0.822 105 L CB 2.276 44.345 42.059 0.017 0.000 1.339 105 L HN 0.465 nan 8.230 nan 0.000 0.409 106 L N 3.810 124.945 121.223 -0.147 0.000 2.255 106 L HA 0.482 4.823 4.340 0.000 0.000 0.289 106 L C -0.226 176.731 176.870 0.145 0.000 1.046 106 L CA -0.249 54.499 54.840 -0.153 0.000 0.816 106 L CB 1.152 43.025 42.059 -0.310 0.000 1.197 106 L HN 0.453 nan 8.230 nan 0.000 0.427 107 I N 2.230 122.840 120.570 0.066 0.000 2.472 107 I HA 0.083 4.253 4.170 0.000 0.000 0.290 107 I C 0.386 176.636 176.117 0.222 0.000 1.016 107 I CA -0.185 61.139 61.300 0.041 0.000 1.348 107 I CB 1.645 39.511 38.000 -0.223 0.000 1.417 107 I HN 0.614 nan 8.210 nan 0.000 0.521 108 C N 5.371 124.734 119.300 0.104 0.000 2.576 108 C HA 0.335 4.796 4.460 0.000 0.000 0.401 108 C C 1.556 176.567 174.990 0.035 0.000 1.314 108 C CA -0.542 58.454 59.018 -0.036 0.000 1.855 108 C CB -0.524 27.120 27.740 -0.161 0.000 2.537 108 C HN 0.981 nan 8.230 nan 0.000 0.578 109 G N 5.311 114.130 108.800 0.031 0.000 3.332 109 G HA2 0.053 4.013 3.960 0.000 0.000 0.242 109 G HA3 0.053 4.013 3.960 0.000 0.000 0.242 109 G C 0.331 175.256 174.900 0.041 0.000 1.276 109 G CA 0.037 45.175 45.100 0.062 0.000 0.988 109 G HN 0.791 nan 8.290 nan 0.000 0.517 110 N N 0.299 119.012 118.700 0.021 0.000 2.417 110 N HA 0.281 5.021 4.740 0.000 0.000 0.274 110 N C -1.832 173.721 175.510 0.070 0.000 0.987 110 N CA -1.760 51.310 53.050 0.034 0.000 0.912 110 N CB 2.661 41.145 38.487 -0.004 0.000 1.177 110 N HN -0.210 nan 8.380 nan 0.000 0.490 111 P HA -0.069 nan 4.420 nan 0.000 0.217 111 P C -0.277 177.080 177.300 0.094 0.000 1.148 111 P CA 1.371 64.556 63.100 0.142 0.000 0.828 111 P CB 0.314 32.147 31.700 0.221 0.000 0.783 112 D N -2.545 117.917 120.400 0.104 0.000 2.319 112 D HA 0.045 4.685 4.640 0.000 0.000 0.230 112 D C 0.003 176.314 176.300 0.019 0.000 1.094 112 D CA 0.196 54.246 54.000 0.082 0.000 0.856 112 D CB -0.349 40.528 40.800 0.128 0.000 0.915 112 D HN 0.139 nan 8.370 nan 0.000 0.517 113 C N 0.700 119.997 119.300 -0.005 0.000 2.455 113 C HA 0.522 4.982 4.460 0.000 0.000 0.320 113 C C 0.878 175.845 174.990 -0.038 0.000 1.226 113 C CA -0.466 58.547 59.018 -0.009 0.000 1.569 113 C CB 0.637 28.376 27.740 -0.001 0.000 2.200 113 C HN 0.387 nan 8.230 nan 0.000 0.491 114 T N 1.760 116.278 114.554 -0.060 0.000 3.296 114 T HA 0.363 4.713 4.350 0.000 0.000 0.285 114 T C 0.190 174.881 174.700 -0.015 0.000 1.014 114 T CA -0.353 61.699 62.100 -0.080 0.000 0.920 114 T CB -0.308 68.452 68.868 -0.180 0.000 1.143 114 T HN 0.758 nan 8.240 nan 0.000 0.522 115 R N -0.007 120.469 120.500 -0.041 0.000 2.573 115 R HA 0.790 5.130 4.340 0.000 0.000 0.272 115 R C -0.541 175.622 176.300 -0.228 0.000 1.009 115 R CA -0.705 55.278 56.100 -0.194 0.000 1.059 115 R CB 1.153 31.293 30.300 -0.267 0.000 1.112 115 R HN 0.297 nan 8.270 nan 0.000 0.517 116 C N 0.170 119.221 119.300 -0.415 0.000 3.235 116 C HA 0.698 5.158 4.460 0.000 0.000 0.351 116 C C -1.369 173.254 174.990 -0.612 0.000 1.520 116 C CA -0.874 57.959 59.018 -0.309 0.000 1.474 116 C CB 1.139 28.790 27.740 -0.149 0.000 2.019 116 C HN 0.731 nan 8.230 nan 0.000 0.446 117 Y N -1.211 119.142 120.300 0.088 0.000 2.558 117 Y HA 0.395 4.945 4.550 0.000 0.000 0.333 117 Y C -0.088 175.810 175.900 -0.003 0.000 1.125 117 Y CA -0.713 57.439 58.100 0.087 0.000 1.039 117 Y CB 0.667 39.247 38.460 0.199 0.000 1.331 117 Y HN 0.719 nan 8.280 nan 0.000 0.456 118 C N 3.116 122.535 119.300 0.198 0.000 2.653 118 C HA 0.068 4.528 4.460 0.000 0.000 0.421 118 C C 1.971 177.020 174.990 0.098 0.000 1.334 118 C CA 0.078 59.174 59.018 0.130 0.000 1.885 118 C CB -1.001 26.804 27.740 0.107 0.000 2.645 118 C HN 0.903 nan 8.230 nan 0.000 0.601 119 F N 1.097 121.068 119.950 0.036 0.000 2.161 119 F HA -0.153 4.375 4.527 0.000 0.000 0.300 119 F C 2.150 177.939 175.800 -0.018 0.000 1.089 119 F CA 1.907 59.907 58.000 0.001 0.000 1.282 119 F CB -0.217 38.772 39.000 -0.018 0.000 1.010 119 F HN 0.752 nan 8.300 nan 0.000 0.485 120 E N -0.662 119.646 120.200 0.180 0.000 2.005 120 E HA -0.278 4.072 4.350 0.000 0.000 0.198 120 E C 2.322 178.932 176.600 0.016 0.000 1.010 120 E CA 1.784 58.229 56.400 0.074 0.000 0.825 120 E CB -0.954 28.776 29.700 0.051 0.000 0.769 120 E HN 0.339 nan 8.360 nan 0.000 0.456 121 C N 1.055 120.359 119.300 0.006 0.000 2.369 121 C HA -0.204 4.256 4.460 0.000 0.000 0.273 121 C C 2.861 177.780 174.990 -0.118 0.000 1.172 121 C CA 0.994 59.978 59.018 -0.056 0.000 1.791 121 C CB -1.113 26.612 27.740 -0.025 0.000 2.086 121 C HN 0.290 nan 8.230 nan 0.000 0.459 122 V N 1.578 121.434 119.914 -0.096 0.000 2.219 122 V HA -0.265 3.855 4.120 0.000 0.000 0.248 122 V C 2.187 178.200 176.094 -0.135 0.000 1.053 122 V CA 2.575 64.785 62.300 -0.150 0.000 1.009 122 V CB -0.856 30.906 31.823 -0.102 0.000 0.636 122 V HN 0.540 nan 8.190 nan 0.000 0.445 123 D N 0.829 121.186 120.400 -0.071 0.000 2.117 123 D HA -0.128 4.512 4.640 0.000 0.000 0.198 123 D C 2.403 178.663 176.300 -0.066 0.000 0.982 123 D CA 1.839 55.806 54.000 -0.056 0.000 0.828 123 D CB -0.506 40.283 40.800 -0.020 0.000 0.967 123 D HN 0.617 nan 8.370 nan 0.000 0.464 124 S N 0.429 116.092 115.700 -0.062 0.000 2.400 124 S HA -0.101 4.369 4.470 0.000 0.000 0.232 124 S C 2.114 176.659 174.600 -0.091 0.000 1.025 124 S CA 0.715 58.877 58.200 -0.063 0.000 0.993 124 S CB -0.405 62.762 63.200 -0.055 0.000 0.808 124 S HN 0.226 nan 8.310 nan 0.000 0.478 125 L N -0.067 121.074 121.223 -0.136 0.000 2.537 125 L HA 0.246 4.586 4.340 0.000 0.000 0.224 125 L C 1.715 178.474 176.870 -0.185 0.000 1.065 125 L CA 0.040 54.775 54.840 -0.175 0.000 0.860 125 L CB 0.251 42.158 42.059 -0.253 0.000 1.086 125 L HN 0.215 nan 8.230 nan 0.000 0.482 126 V N -0.989 118.810 119.914 -0.191 0.000 3.324 126 V HA 0.377 4.497 4.120 0.000 0.000 0.192 126 V C 0.769 176.800 176.094 -0.105 0.000 1.223 126 V CA 0.309 62.504 62.300 -0.175 0.000 1.400 126 V CB -0.202 31.495 31.823 -0.210 0.000 1.277 126 V HN 0.210 nan 8.190 nan 0.000 0.486 127 G N 0.218 108.968 108.800 -0.084 0.000 2.566 127 G HA2 0.644 4.604 3.960 0.000 0.000 0.311 127 G HA3 0.644 4.604 3.960 0.000 0.000 0.311 127 G C -3.237 171.636 174.900 -0.044 0.000 1.322 127 G CA -1.446 43.622 45.100 -0.054 0.000 0.969 127 G HN 0.241 nan 8.290 nan 0.000 0.490 128 P HA 0.236 nan 4.420 nan 0.000 0.265 128 P C 0.976 178.263 177.300 -0.021 0.000 1.193 128 P CA 1.541 64.626 63.100 -0.026 0.000 0.765 128 P CB 1.030 32.719 31.700 -0.020 0.000 0.823 129 G N 1.897 110.687 108.800 -0.016 0.000 2.137 129 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 129 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 129 G C 0.835 175.727 174.900 -0.014 0.000 1.002 129 G CA 0.568 45.660 45.100 -0.012 0.000 0.702 129 G HN 0.583 nan 8.290 nan 0.000 0.515 130 T N -2.041 112.500 114.554 -0.022 0.000 2.901 130 T HA 0.075 4.425 4.350 0.000 0.000 0.252 130 T C 2.732 177.402 174.700 -0.051 0.000 1.035 130 T CA 1.731 63.810 62.100 -0.036 0.000 1.142 130 T CB -0.721 68.119 68.868 -0.047 0.000 0.869 130 T HN 1.214 nan 8.240 nan 0.000 0.442 131 S N 1.990 117.671 115.700 -0.031 0.000 2.423 131 S HA -0.070 4.400 4.470 0.000 0.000 0.238 131 S C 2.264 176.900 174.600 0.060 0.000 1.028 131 S CA 1.203 59.395 58.200 -0.014 0.000 1.000 131 S CB -1.553 61.747 63.200 0.168 0.000 0.797 131 S HN 0.714 nan 8.310 nan 0.000 0.487 132 G N 2.522 111.350 108.800 0.047 0.000 2.453 132 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 132 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 132 G C 1.436 176.352 174.900 0.028 0.000 1.201 132 G CA 0.882 46.008 45.100 0.043 0.000 0.784 132 G HN 0.609 nan 8.290 nan 0.000 0.545 133 K N 0.198 120.589 120.400 -0.014 0.000 1.969 133 K HA -0.071 4.249 4.320 0.000 0.000 0.216 133 K C 2.469 179.015 176.600 -0.091 0.000 1.048 133 K CA 1.445 57.712 56.287 -0.034 0.000 0.948 133 K CB -0.972 31.506 32.500 -0.037 0.000 0.726 133 K HN 0.135 nan 8.250 nan 0.000 0.442 134 V N 1.566 121.358 119.914 -0.204 0.000 2.277 134 V HA -0.344 3.776 4.120 0.000 0.000 0.255 134 V C 2.406 178.262 176.094 -0.397 0.000 1.074 134 V CA 2.507 64.517 62.300 -0.482 0.000 1.058 134 V CB -0.806 30.569 31.823 -0.746 0.000 0.656 134 V HN 0.437 nan 8.190 nan 0.000 0.449 135 H N -0.134 118.765 119.070 -0.285 0.000 2.457 135 H HA 0.003 4.559 4.556 0.000 0.000 0.294 135 H C 1.987 177.270 175.328 -0.076 0.000 1.064 135 H CA 1.319 57.273 56.048 -0.156 0.000 1.330 135 H CB -0.029 29.755 29.762 0.037 0.000 1.395 135 H HN 0.440 nan 8.280 nan 0.000 0.541 136 A N 0.245 123.108 122.820 0.073 0.000 2.208 136 A HA 0.162 4.482 4.320 0.000 0.000 0.209 136 A C 1.005 178.588 177.584 -0.002 0.000 1.161 136 A CA -0.094 51.981 52.037 0.065 0.000 0.782 136 A CB -0.267 18.771 19.000 0.064 0.000 0.816 136 A HN 0.341 nan 8.150 nan 0.000 0.477 137 M N -1.101 118.471 119.600 -0.047 0.000 2.114 137 M HA 0.212 4.692 4.480 0.000 0.000 0.293 137 M C 0.936 177.237 176.300 0.002 0.000 1.201 137 M CA 0.092 55.385 55.300 -0.012 0.000 1.107 137 M CB 0.836 33.438 32.600 0.003 0.000 1.405 137 M HN 0.122 nan 8.290 nan 0.000 0.486 138 S N -0.715 115.008 115.700 0.039 0.000 2.628 138 S HA 0.184 4.654 4.470 0.000 0.000 0.246 138 S C -0.024 174.619 174.600 0.072 0.000 1.062 138 S CA -0.373 57.852 58.200 0.042 0.000 1.028 138 S CB 0.338 63.558 63.200 0.034 0.000 0.985 138 S HN 0.634 nan 8.310 nan 0.000 0.551 139 N N 1.008 119.766 118.700 0.097 0.000 2.918 139 N HA 0.219 4.959 4.740 0.000 0.000 0.270 139 N C -1.635 173.976 175.510 0.169 0.000 1.536 139 N CA -0.164 52.948 53.050 0.104 0.000 0.877 139 N CB 0.658 39.188 38.487 0.072 0.000 1.190 139 N HN 0.301 nan 8.380 nan 0.000 0.492 140 W N 2.374 123.653 121.300 -0.035 0.000 2.469 140 W HA 0.509 5.169 4.660 0.000 0.000 0.320 140 W C -0.382 176.103 176.519 -0.057 0.000 1.086 140 W CA -0.957 56.353 57.345 -0.059 0.000 1.211 140 W CB 1.031 30.441 29.460 -0.083 0.000 1.298 140 W HN 0.030 nan 8.180 nan 0.000 0.525 141 V N 5.362 124.785 119.914 -0.820 0.000 2.483 141 V HA 0.416 4.536 4.120 0.000 0.000 0.297 141 V C 0.607 175.960 176.094 -1.235 0.000 1.027 141 V CA -1.579 60.256 62.300 -0.775 0.000 0.855 141 V CB -0.545 31.076 31.823 -0.337 0.000 0.995 141 V HN 0.895 nan 8.190 nan 0.000 0.424 142 C N 3.505 122.100 119.300 -1.176 0.000 2.939 142 C HA 0.073 4.533 4.460 0.000 0.000 0.377 142 C C 1.377 175.930 174.990 -0.729 0.000 1.266 142 C CA 0.397 58.801 59.018 -1.022 0.000 1.931 142 C CB -1.009 26.587 27.740 -0.239 0.000 2.591 142 C HN 0.883 nan 8.230 nan 0.000 0.733 143 Y N -0.260 119.985 120.300 -0.093 0.000 2.511 143 Y HA 0.246 4.796 4.550 0.000 0.000 0.279 143 Y C 2.097 178.018 175.900 0.034 0.000 1.157 143 Y CA 0.210 58.331 58.100 0.036 0.000 1.300 143 Y CB -0.367 38.184 38.460 0.152 0.000 1.052 143 Y HN 0.484 nan 8.280 nan 0.000 0.529 144 L N -1.758 119.488 121.223 0.039 0.000 2.592 144 L HA -0.001 4.339 4.340 0.000 0.000 0.227 144 L C 1.017 177.920 176.870 0.055 0.000 1.127 144 L CA -0.043 54.720 54.840 -0.128 0.000 0.884 144 L CB -0.105 41.710 42.059 -0.406 0.000 1.065 144 L HN 0.422 nan 8.230 nan 0.000 0.457 145 C N -0.944 118.369 119.300 0.022 0.000 2.877 145 C HA 0.165 4.625 4.460 0.000 0.000 0.273 145 C C 1.239 176.266 174.990 0.063 0.000 1.717 145 C CA -0.604 58.448 59.018 0.057 0.000 1.786 145 C CB -0.232 27.485 27.740 -0.038 0.000 1.687 145 C HN 0.322 nan 8.230 nan 0.000 0.748 146 L N 2.824 124.049 121.223 0.004 0.000 2.483 146 L HA 0.246 4.586 4.340 0.000 0.000 0.275 146 L C -1.207 175.703 176.870 0.066 0.000 1.220 146 L CA -0.760 54.095 54.840 0.025 0.000 0.833 146 L CB -0.448 41.614 42.059 0.006 0.000 1.102 146 L HN 0.169 nan 8.230 nan 0.000 0.490 147 P HA -0.114 nan 4.420 nan 0.000 0.216 147 P C 0.704 178.051 177.300 0.079 0.000 1.153 147 P CA 1.029 64.171 63.100 0.070 0.000 0.844 147 P CB -0.148 31.575 31.700 0.039 0.000 0.787 148 S N 0.377 116.120 115.700 0.071 0.000 3.364 148 S HA -0.026 4.444 4.470 0.000 0.000 0.398 148 S C 1.265 175.923 174.600 0.096 0.000 1.011 148 S CA 0.104 58.349 58.200 0.075 0.000 1.756 148 S CB -1.069 62.176 63.200 0.074 0.000 1.100 148 S HN 0.097 nan 8.310 nan 0.000 0.613 149 S N 2.976 118.729 115.700 0.088 0.000 2.365 149 S HA -0.139 4.331 4.470 0.000 0.000 0.225 149 S C 1.139 175.794 174.600 0.091 0.000 1.039 149 S CA 1.283 59.541 58.200 0.098 0.000 1.033 149 S CB -0.253 62.997 63.200 0.085 0.000 0.887 149 S HN 0.886 nan 8.310 nan 0.000 0.447 150 R N 0.973 121.513 120.500 0.065 0.000 2.368 150 R HA 0.422 4.762 4.340 0.000 0.000 0.302 150 R C -1.471 174.849 176.300 0.032 0.000 1.002 150 R CA -0.029 56.096 56.100 0.041 0.000 0.929 150 R CB 0.822 31.139 30.300 0.028 0.000 1.073 150 R HN 0.054 nan 8.270 nan 0.000 0.464 151 S N 2.591 118.289 115.700 -0.002 0.000 2.417 151 S HA 0.405 4.875 4.470 0.000 0.000 0.189 151 S C -0.130 174.422 174.600 -0.079 0.000 1.005 151 S CA -0.248 57.942 58.200 -0.017 0.000 1.116 151 S CB 1.265 64.475 63.200 0.017 0.000 1.343 151 S HN 1.145 nan 8.310 nan 0.000 0.406 152 G N 2.177 110.942 108.800 -0.059 0.000 2.833 152 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 152 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 152 G C 0.175 175.029 174.900 -0.076 0.000 1.412 152 G CA 0.251 45.304 45.100 -0.078 0.000 0.986 152 G HN 0.665 nan 8.290 nan 0.000 0.556 153 L N -0.042 121.116 121.223 -0.109 0.000 2.878 153 L HA 0.480 4.820 4.340 0.000 0.000 0.253 153 L C 0.802 177.606 176.870 -0.109 0.000 1.135 153 L CA -0.247 54.539 54.840 -0.090 0.000 0.943 153 L CB 0.629 42.632 42.059 -0.092 0.000 1.307 153 L HN 0.332 nan 8.230 nan 0.000 0.545 154 L N 2.109 123.222 121.223 -0.184 0.000 2.456 154 L HA 0.167 4.507 4.340 0.000 0.000 0.277 154 L C 0.012 176.849 176.870 -0.056 0.000 1.124 154 L CA 0.761 55.453 54.840 -0.247 0.000 0.880 154 L CB 0.314 42.059 42.059 -0.523 0.000 1.192 154 L HN 0.130 nan 8.230 nan 0.000 0.463 155 Q N 4.204 124.063 119.800 0.099 0.000 2.337 155 Q HA 0.396 4.736 4.340 0.000 0.000 0.270 155 Q C -0.717 175.477 176.000 0.322 0.000 1.043 155 Q CA -0.727 55.182 55.803 0.177 0.000 0.794 155 Q CB 1.268 30.070 28.738 0.106 0.000 1.281 155 Q HN 0.590 nan 8.270 nan 0.000 0.446 156 R N 4.073 124.710 120.500 0.229 0.000 2.242 156 R HA 0.235 4.576 4.340 0.000 0.000 0.334 156 R C -0.395 175.925 176.300 0.032 0.000 1.071 156 R CA -0.451 55.651 56.100 0.003 0.000 0.922 156 R CB 0.501 30.772 30.300 -0.047 0.000 1.023 156 R HN 0.616 nan 8.270 nan 0.000 0.458 157 R N 3.229 123.733 120.500 0.007 0.000 2.767 157 R HA -0.096 4.244 4.340 0.000 0.000 0.264 157 R C -0.084 176.307 176.300 0.152 0.000 0.987 157 R CA 0.603 56.756 56.100 0.090 0.000 1.114 157 R CB 0.170 30.524 30.300 0.089 0.000 0.976 157 R HN 0.641 nan 8.270 nan 0.000 0.437 158 R N 2.951 123.535 120.500 0.141 0.000 2.242 158 R HA 0.035 4.375 4.340 0.000 0.000 0.334 158 R C -0.077 176.317 176.300 0.157 0.000 1.071 158 R CA -0.473 55.715 56.100 0.145 0.000 0.922 158 R CB 0.416 30.780 30.300 0.106 0.000 1.023 158 R HN 0.326 nan 8.270 nan 0.000 0.458 159 K N 3.323 123.836 120.400 0.189 0.000 4.868 159 K HA -0.169 4.152 4.320 0.000 0.000 0.314 159 K C 0.904 177.551 176.600 0.078 0.000 0.932 159 K CA 0.563 56.895 56.287 0.075 0.000 0.998 159 K CB -0.878 31.640 32.500 0.031 0.000 1.704 159 K HN 0.795 nan 8.250 nan 0.000 0.426 160 W N 2.074 123.368 121.300 -0.009 0.000 2.418 160 W HA -0.069 4.591 4.660 0.000 0.000 0.319 160 W C 1.624 178.140 176.519 -0.005 0.000 1.183 160 W CA 0.764 58.088 57.345 -0.035 0.000 1.327 160 W CB -1.132 28.265 29.460 -0.106 0.000 1.163 160 W HN 0.354 nan 8.180 nan 0.000 0.479 161 R N 1.332 121.502 120.500 -0.549 0.000 2.270 161 R HA -0.296 4.044 4.340 0.000 0.000 0.260 161 R C 2.452 178.689 176.300 -0.105 0.000 1.127 161 R CA 3.590 59.404 56.100 -0.476 0.000 0.969 161 R CB -1.238 28.594 30.300 -0.779 0.000 0.918 161 R HN 0.402 nan 8.270 nan 0.000 0.455 162 S N -0.013 115.636 115.700 -0.084 0.000 2.355 162 S HA -0.206 4.264 4.470 0.000 0.000 0.222 162 S C 1.987 176.643 174.600 0.093 0.000 1.031 162 S CA 1.067 59.277 58.200 0.017 0.000 0.993 162 S CB -0.252 62.952 63.200 0.007 0.000 0.859 162 S HN 0.370 nan 8.310 nan 0.000 0.453 163 Q N 0.656 120.523 119.800 0.112 0.000 2.123 163 Q HA 0.136 4.476 4.340 0.000 0.000 0.199 163 Q C 2.202 178.326 176.000 0.206 0.000 0.966 163 Q CA 0.855 56.750 55.803 0.154 0.000 0.845 163 Q CB -0.242 28.581 28.738 0.142 0.000 0.907 163 Q HN 0.616 nan 8.270 nan 0.000 0.439 164 L N 0.973 122.316 121.223 0.200 0.000 2.013 164 L HA -0.304 4.036 4.340 0.000 0.000 0.212 164 L C 2.496 179.561 176.870 0.326 0.000 1.073 164 L CA 1.882 56.861 54.840 0.231 0.000 0.753 164 L CB -0.375 41.834 42.059 0.249 0.000 0.890 164 L HN 0.217 nan 8.230 nan 0.000 0.432 165 K N -0.068 120.489 120.400 0.263 0.000 1.977 165 K HA -0.282 4.038 4.320 0.000 0.000 0.218 165 K C 2.011 178.807 176.600 0.326 0.000 1.051 165 K CA 1.893 58.348 56.287 0.280 0.000 0.953 165 K CB -0.479 32.146 32.500 0.209 0.000 0.727 165 K HN 0.422 nan 8.250 nan 0.000 0.445 166 A N 1.075 124.051 122.820 0.260 0.000 1.954 166 A HA -0.267 4.053 4.320 0.000 0.000 0.222 166 A C 2.002 179.758 177.584 0.286 0.000 1.199 166 A CA 2.087 54.265 52.037 0.235 0.000 0.657 166 A CB -1.160 17.954 19.000 0.191 0.000 0.823 166 A HN 0.619 nan 8.150 nan 0.000 0.463 167 F N -0.925 119.135 119.950 0.182 0.000 2.005 167 F HA -0.290 4.237 4.527 0.000 0.000 0.297 167 F C 2.149 178.076 175.800 0.211 0.000 1.175 167 F CA 2.467 60.577 58.000 0.183 0.000 1.192 167 F CB -1.150 37.982 39.000 0.219 0.000 0.953 167 F HN 0.378 nan 8.300 nan 0.000 0.504 168 Y N 1.644 122.137 120.300 0.322 0.000 2.096 168 Y HA -0.368 4.182 4.550 0.000 0.000 0.278 168 Y C 2.412 178.338 175.900 0.043 0.000 1.192 168 Y CA 2.383 60.575 58.100 0.153 0.000 1.143 168 Y CB -1.050 37.564 38.460 0.256 0.000 0.963 168 Y HN 0.288 nan 8.280 nan 0.000 0.505 169 D N -0.409 120.214 120.400 0.372 0.000 2.149 169 D HA -0.216 4.424 4.640 0.000 0.000 0.198 169 D C 2.272 178.602 176.300 0.050 0.000 0.990 169 D CA 1.774 55.911 54.000 0.229 0.000 0.839 169 D CB -0.287 40.639 40.800 0.211 0.000 0.948 169 D HN 0.488 nan 8.370 nan 0.000 0.460 170 R N 0.426 120.929 120.500 0.006 0.000 2.156 170 R HA -0.026 4.314 4.340 0.000 0.000 0.207 170 R C 1.417 177.630 176.300 -0.144 0.000 1.040 170 R CA 0.528 56.602 56.100 -0.043 0.000 1.013 170 R CB 0.402 30.702 30.300 0.000 0.000 0.931 170 R HN -0.092 nan 8.270 nan 0.000 0.465 171 E N 0.618 120.641 120.200 -0.295 0.000 2.276 171 E HA 0.050 4.400 4.350 0.000 0.000 0.193 171 E C 0.421 176.808 176.600 -0.354 0.000 0.983 171 E CA 0.171 56.326 56.400 -0.408 0.000 0.861 171 E CB 0.139 29.351 29.700 -0.813 0.000 0.817 171 E HN 0.062 nan 8.360 nan 0.000 0.485 172 S N 1.043 116.497 115.700 -0.410 0.000 2.585 172 S HA -0.014 4.457 4.470 0.000 0.000 0.273 172 S C 1.203 175.658 174.600 -0.243 0.000 1.339 172 S CA -0.217 57.739 58.200 -0.408 0.000 1.028 172 S CB 0.778 63.517 63.200 -0.769 0.000 0.906 172 S HN 0.199 nan 8.310 nan 0.000 0.528 173 E N 1.552 121.650 120.200 -0.171 0.000 2.427 173 E HA -0.041 4.309 4.350 0.000 0.000 0.196 173 E C -0.027 176.528 176.600 -0.075 0.000 1.028 173 E CA 0.346 56.687 56.400 -0.099 0.000 0.864 173 E CB -0.308 29.354 29.700 -0.064 0.000 0.813 173 E HN 0.600 nan 8.360 nan 0.000 0.514 174 N N 0.267 118.911 118.700 -0.093 0.000 3.354 174 N HA 0.159 4.899 4.740 0.000 0.000 0.196 174 N C -3.153 172.332 175.510 -0.042 0.000 1.486 174 N CA -1.153 51.870 53.050 -0.045 0.000 0.768 174 N CB 0.236 38.715 38.487 -0.014 0.000 1.625 174 N HN -0.202 nan 8.380 nan 0.000 0.636 175 P HA 0.246 nan 4.420 nan 0.000 0.271 175 P C 0.008 177.426 177.300 0.196 0.000 1.233 175 P CA -0.192 62.951 63.100 0.072 0.000 0.795 175 P CB 0.906 32.687 31.700 0.135 0.000 0.936 176 L N -1.076 120.359 121.223 0.354 0.000 2.161 176 L HA 0.367 4.707 4.340 0.000 0.000 0.248 176 L C 0.344 177.245 176.870 0.052 0.000 1.088 176 L CA -1.053 53.882 54.840 0.158 0.000 0.987 176 L CB 0.721 42.854 42.059 0.124 0.000 1.563 176 L HN 0.240 nan 8.230 nan 0.000 0.472 177 E N 1.705 121.868 120.200 -0.062 0.000 2.328 177 E HA 0.135 4.486 4.350 0.000 0.000 0.265 177 E C -0.947 175.437 176.600 -0.360 0.000 1.057 177 E CA 0.169 56.430 56.400 -0.231 0.000 0.916 177 E CB 0.785 30.310 29.700 -0.291 0.000 0.993 177 E HN 0.204 nan 8.360 nan 0.000 0.446 178 M N 5.863 125.255 119.600 -0.348 0.000 2.035 178 M HA 0.289 4.769 4.480 0.000 0.000 0.286 178 M C -1.932 174.307 176.300 -0.101 0.000 0.907 178 M CA -0.162 54.955 55.300 -0.306 0.000 0.935 178 M CB 0.463 32.852 32.600 -0.352 0.000 1.557 178 M HN 0.249 nan 8.290 nan 0.000 0.426 179 F N 2.401 122.382 119.950 0.051 0.000 2.438 179 F HA 0.277 4.804 4.527 0.000 0.000 0.356 179 F C 1.019 176.951 175.800 0.221 0.000 1.099 179 F CA -0.763 57.260 58.000 0.039 0.000 1.185 179 F CB 0.740 39.626 39.000 -0.189 0.000 1.115 179 F HN 0.544 nan 8.300 nan 0.000 0.526 180 E N 2.511 122.934 120.200 0.371 0.000 2.568 180 E HA -0.093 4.257 4.350 0.000 0.000 0.262 180 E C 0.209 177.062 176.600 0.421 0.000 0.961 180 E CA -0.275 56.300 56.400 0.291 0.000 0.945 180 E CB 0.670 30.463 29.700 0.155 0.000 0.924 180 E HN 0.665 nan 8.360 nan 0.000 0.467 181 T N 0.691 115.420 114.554 0.291 0.000 2.795 181 T HA 0.180 4.530 4.350 0.000 0.000 0.314 181 T C -0.034 174.720 174.700 0.089 0.000 1.069 181 T CA -0.791 61.410 62.100 0.168 0.000 1.071 181 T CB 0.842 69.669 68.868 -0.068 0.000 0.988 181 T HN 0.188 nan 8.240 nan 0.000 0.543 182 V N 3.843 123.801 119.914 0.073 0.000 2.384 182 V HA 0.395 4.515 4.120 0.000 0.000 0.287 182 V C -2.287 173.697 176.094 -0.184 0.000 1.020 182 V CA -2.267 60.025 62.300 -0.012 0.000 0.850 182 V CB 0.985 32.891 31.823 0.137 0.000 0.987 182 V HN 0.824 nan 8.190 nan 0.000 0.436 183 P HA -0.052 nan 4.420 nan 0.000 0.261 183 P C 1.055 178.049 177.300 -0.511 0.000 1.173 183 P CA 0.556 63.306 63.100 -0.584 0.000 0.760 183 P CB 0.807 31.912 31.700 -0.991 0.000 0.783 184 V N 5.355 125.112 119.914 -0.261 0.000 2.278 184 V HA -0.215 3.905 4.120 0.000 0.000 0.251 184 V C 1.409 177.512 176.094 0.015 0.000 1.062 184 V CA 2.312 64.590 62.300 -0.036 0.000 1.038 184 V CB -1.165 30.742 31.823 0.140 0.000 0.646 184 V HN 0.783 nan 8.190 nan 0.000 0.447 185 W N 0.643 121.975 121.300 0.053 0.000 2.699 185 W HA 0.135 4.795 4.660 0.000 0.000 0.249 185 W C 1.837 178.386 176.519 0.050 0.000 1.280 185 W CA 0.440 57.817 57.345 0.052 0.000 1.345 185 W CB -0.497 28.989 29.460 0.042 0.000 1.128 185 W HN 0.034 nan 8.180 nan 0.000 0.642 186 R N 1.302 121.534 120.500 -0.446 0.000 2.468 186 R HA 0.220 4.560 4.340 0.000 0.000 0.280 186 R C -0.146 176.079 176.300 -0.126 0.000 0.963 186 R CA -0.208 55.725 56.100 -0.278 0.000 1.083 186 R CB -0.086 29.936 30.300 -0.463 0.000 1.200 186 R HN 0.239 nan 8.270 nan 0.000 0.541 187 R N 1.672 122.140 120.500 -0.054 0.000 2.216 187 R HA 0.156 4.496 4.340 0.000 0.000 0.332 187 R C 0.136 176.460 176.300 0.039 0.000 1.056 187 R CA -0.006 56.109 56.100 0.025 0.000 0.901 187 R CB 0.878 31.235 30.300 0.096 0.000 1.039 187 R HN 0.067 nan 8.270 nan 0.000 0.456 188 Q N 3.047 122.839 119.800 -0.014 0.000 2.318 188 Q HA 0.266 4.606 4.340 0.000 0.000 0.222 188 Q C -2.164 173.814 176.000 -0.036 0.000 1.003 188 Q CA -1.959 53.829 55.803 -0.026 0.000 0.936 188 Q CB 0.524 29.209 28.738 -0.088 0.000 1.204 188 Q HN 0.288 nan 8.270 nan 0.000 0.524 189 P HA -0.012 nan 4.420 nan 0.000 0.275 189 P C -0.846 176.426 177.300 -0.046 0.000 1.227 189 P CA -0.140 62.995 63.100 0.059 0.000 0.781 189 P CB 0.610 32.431 31.700 0.202 0.000 0.906 190 V N 4.671 124.618 119.914 0.054 0.000 2.843 190 V HA 0.108 4.228 4.120 0.000 0.000 0.305 190 V C 0.204 176.320 176.094 0.036 0.000 1.065 190 V CA 0.182 62.504 62.300 0.037 0.000 1.116 190 V CB -0.013 31.975 31.823 0.276 0.000 0.968 190 V HN 0.419 nan 8.190 nan 0.000 0.487 191 R N 4.944 125.471 120.500 0.045 0.000 2.358 191 R HA 0.532 4.873 4.340 0.000 0.000 0.309 191 R C -1.148 175.315 176.300 0.271 0.000 1.026 191 R CA -0.546 55.647 56.100 0.154 0.000 0.909 191 R CB 1.676 32.056 30.300 0.133 0.000 1.153 191 R HN 0.619 nan 8.270 nan 0.000 0.515 192 V N 3.748 123.761 119.914 0.164 0.000 2.716 192 V HA 0.462 4.582 4.120 0.000 0.000 0.304 192 V C -0.379 175.679 176.094 -0.060 0.000 1.053 192 V CA -0.958 61.350 62.300 0.013 0.000 0.984 192 V CB 1.643 33.415 31.823 -0.084 0.000 1.021 192 V HN 0.474 nan 8.190 nan 0.000 0.467 193 L N 3.748 124.745 121.223 -0.377 0.000 2.439 193 L HA 0.775 5.115 4.340 0.000 0.000 0.270 193 L C -0.269 176.409 176.870 -0.321 0.000 0.972 193 L CA -0.110 54.423 54.840 -0.511 0.000 0.836 193 L CB 2.007 43.275 42.059 -1.319 0.000 1.255 193 L HN 0.758 nan 8.230 nan 0.000 0.404 194 S N 5.605 121.146 115.700 -0.264 0.000 2.605 194 S HA 0.786 5.256 4.470 0.000 0.000 0.308 194 S C -0.685 173.755 174.600 -0.268 0.000 1.113 194 S CA -0.807 57.205 58.200 -0.313 0.000 1.049 194 S CB 0.949 63.833 63.200 -0.526 0.000 1.001 194 S HN 0.664 nan 8.310 nan 0.000 0.480 195 L N 3.763 124.806 121.223 -0.300 0.000 2.325 195 L HA 0.580 4.920 4.340 0.000 0.000 0.279 195 L C 0.670 177.272 176.870 -0.448 0.000 1.054 195 L CA -1.031 53.531 54.840 -0.463 0.000 0.804 195 L CB -0.185 41.226 42.059 -1.079 0.000 1.200 195 L HN 1.000 nan 8.230 nan 0.000 0.436 196 F N -1.416 118.691 119.950 0.262 0.000 2.568 196 F HA -0.299 4.228 4.527 0.000 0.000 0.650 196 F C 0.785 176.619 175.800 0.056 0.000 0.492 196 F CA 0.882 59.039 58.000 0.262 0.000 0.801 196 F CB -0.803 38.383 39.000 0.310 0.000 1.661 196 F HN 0.553 nan 8.300 nan 0.000 0.261 197 E N 1.317 121.434 120.200 -0.137 0.000 2.256 197 E HA 0.256 4.606 4.350 0.000 0.000 0.267 197 E C -1.244 174.846 176.600 -0.850 0.000 0.892 197 E CA -0.649 55.464 56.400 -0.479 0.000 0.775 197 E CB 2.003 31.250 29.700 -0.755 0.000 1.207 197 E HN 0.001 nan 8.360 nan 0.000 0.420 198 D N 2.614 122.564 120.400 -0.751 0.000 2.411 198 D HA 0.140 4.780 4.640 0.000 0.000 0.225 198 D C 0.206 176.242 176.300 -0.439 0.000 1.156 198 D CA -0.430 53.159 54.000 -0.686 0.000 0.874 198 D CB 0.374 40.984 40.800 -0.317 0.000 1.034 198 D HN 0.223 nan 8.370 nan 0.000 0.502 199 I N 4.124 124.398 120.570 -0.492 0.000 3.699 199 I HA 0.008 4.178 4.170 0.000 0.000 0.306 199 I C 1.752 177.777 176.117 -0.153 0.000 1.320 199 I CA 0.237 61.338 61.300 -0.331 0.000 1.220 199 I CB -0.793 36.917 38.000 -0.484 0.000 1.075 199 I HN 0.427 nan 8.210 nan 0.000 0.437 200 K N 1.602 121.935 120.400 -0.112 0.000 2.020 200 K HA -0.124 4.196 4.320 0.000 0.000 0.206 200 K C 2.037 178.650 176.600 0.023 0.000 1.038 200 K CA 0.706 56.974 56.287 -0.032 0.000 0.947 200 K CB 0.238 32.726 32.500 -0.019 0.000 0.744 200 K HN 0.085 nan 8.250 nan 0.000 0.442 201 K N 0.922 121.338 120.400 0.026 0.000 1.998 201 K HA -0.293 4.028 4.320 0.000 0.000 0.228 201 K C 1.911 178.563 176.600 0.087 0.000 1.053 201 K CA 2.573 58.893 56.287 0.055 0.000 0.988 201 K CB -0.386 32.148 32.500 0.056 0.000 0.735 201 K HN 0.271 nan 8.250 nan 0.000 0.448 202 E N 1.346 121.611 120.200 0.110 0.000 2.017 202 E HA -0.290 4.060 4.350 0.000 0.000 0.220 202 E C 2.199 178.912 176.600 0.189 0.000 1.032 202 E CA 1.849 58.350 56.400 0.169 0.000 0.888 202 E CB -1.233 28.610 29.700 0.240 0.000 0.801 202 E HN 0.534 nan 8.360 nan 0.000 0.503 203 L N 1.233 122.568 121.223 0.186 0.000 2.326 203 L HA -0.250 4.090 4.340 0.000 0.000 0.218 203 L C 2.607 179.632 176.870 0.259 0.000 1.098 203 L CA 1.794 56.765 54.840 0.219 0.000 0.778 203 L CB -0.649 41.438 42.059 0.047 0.000 0.893 203 L HN 0.323 nan 8.230 nan 0.000 0.440 204 T N -1.349 113.306 114.554 0.168 0.000 2.706 204 T HA -0.138 4.212 4.350 0.000 0.000 0.255 204 T C 2.034 176.808 174.700 0.124 0.000 1.048 204 T CA 1.472 63.660 62.100 0.146 0.000 1.153 204 T CB -0.105 68.824 68.868 0.102 0.000 0.865 204 T HN 0.610 nan 8.240 nan 0.000 0.414 205 S N 2.581 118.347 115.700 0.110 0.000 2.359 205 S HA -0.130 4.340 4.470 0.000 0.000 0.223 205 S C 2.134 176.784 174.600 0.084 0.000 1.039 205 S CA 0.946 59.201 58.200 0.092 0.000 1.042 205 S CB -1.056 62.198 63.200 0.090 0.000 0.915 205 S HN 0.241 nan 8.310 nan 0.000 0.439 206 L N 1.669 122.951 121.223 0.100 0.000 2.064 206 L HA -0.104 4.236 4.340 0.000 0.000 0.216 206 L C 2.304 179.083 176.870 -0.153 0.000 1.077 206 L CA 2.498 57.352 54.840 0.022 0.000 0.766 206 L CB -1.931 40.239 42.059 0.185 0.000 0.890 206 L HN 0.852 nan 8.230 nan 0.000 0.435 207 G N -3.083 105.646 108.800 -0.117 0.000 2.318 207 G HA2 -0.239 3.721 3.960 0.000 0.000 0.172 207 G HA3 -0.239 3.721 3.960 0.000 0.000 0.172 207 G C 0.453 175.213 174.900 -0.235 0.000 1.002 207 G CA 0.107 45.128 45.100 -0.132 0.000 0.697 207 G HN 0.277 nan 8.290 nan 0.000 0.483 208 F N 0.101 120.069 119.950 0.030 0.000 2.664 208 F HA 0.664 5.192 4.527 0.000 0.000 0.303 208 F C 0.673 176.502 175.800 0.048 0.000 1.092 208 F CA -0.794 57.148 58.000 -0.097 0.000 1.305 208 F CB 0.380 39.364 39.000 -0.026 0.000 1.054 208 F HN 0.055 nan 8.300 nan 0.000 0.565 209 L N 1.600 123.056 121.223 0.388 0.000 2.313 209 L HA 0.301 4.641 4.340 0.000 0.000 0.273 209 L C 0.373 177.473 176.870 0.384 0.000 1.028 209 L CA -0.959 54.099 54.840 0.364 0.000 0.871 209 L CB 0.322 42.513 42.059 0.220 0.000 1.242 209 L HN 0.064 nan 8.230 nan 0.000 0.434 210 E N 0.788 121.266 120.200 0.463 0.000 2.485 210 E HA -0.075 4.275 4.350 0.000 0.000 0.266 210 E C 0.668 177.245 176.600 -0.039 0.000 1.137 210 E CA 0.419 56.770 56.400 -0.082 0.000 1.010 210 E CB 0.831 30.192 29.700 -0.564 0.000 0.986 210 E HN 0.676 nan 8.360 nan 0.000 0.460 211 S N 1.225 116.856 115.700 -0.114 0.000 2.335 211 S HA -0.049 4.421 4.470 0.000 0.000 0.217 211 S C 1.021 175.589 174.600 -0.054 0.000 1.032 211 S CA 0.701 58.865 58.200 -0.059 0.000 0.985 211 S CB -0.213 62.945 63.200 -0.069 0.000 0.896 211 S HN 0.713 nan 8.310 nan 0.000 0.445 212 G N 1.841 110.590 108.800 -0.086 0.000 2.515 212 G HA2 0.084 4.044 3.960 0.000 0.000 0.290 212 G HA3 0.084 4.044 3.960 0.000 0.000 0.290 212 G C 0.384 175.262 174.900 -0.037 0.000 0.795 212 G CA 0.034 45.097 45.100 -0.061 0.000 1.866 212 G HN 0.354 nan 8.290 nan 0.000 0.476 213 S N 1.551 117.241 115.700 -0.018 0.000 2.803 213 S HA 0.033 4.503 4.470 0.000 0.000 0.228 213 S C 1.349 175.948 174.600 -0.002 0.000 0.953 213 S CA 0.411 58.609 58.200 -0.002 0.000 0.983 213 S CB -0.087 63.117 63.200 0.006 0.000 0.784 213 S HN 0.616 nan 8.310 nan 0.000 0.498 214 D N 1.868 122.263 120.400 -0.008 0.000 2.146 214 D HA 0.053 4.693 4.640 0.000 0.000 0.209 214 D C -0.255 176.044 176.300 -0.002 0.000 0.973 214 D CA 0.638 54.634 54.000 -0.006 0.000 0.860 214 D CB -1.144 39.650 40.800 -0.010 0.000 1.015 214 D HN 0.330 nan 8.370 nan 0.000 0.465 215 P HA 0.087 nan 4.420 nan 0.000 0.214 215 P C 0.296 177.601 177.300 0.010 0.000 1.163 215 P CA 1.422 64.522 63.100 0.001 0.000 0.883 215 P CB -0.166 31.533 31.700 -0.001 0.000 0.788 216 G N -0.068 108.742 108.800 0.017 0.000 3.000 216 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 216 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 216 G C -0.094 174.831 174.900 0.041 0.000 1.114 216 G CA -0.478 44.639 45.100 0.028 0.000 0.902 216 G HN 0.198 nan 8.290 nan 0.000 0.564 217 Q N -0.187 119.650 119.800 0.062 0.000 2.139 217 Q HA 0.268 4.608 4.340 0.000 0.000 0.219 217 Q C 0.437 176.494 176.000 0.095 0.000 0.805 217 Q CA -0.025 55.825 55.803 0.078 0.000 1.024 217 Q CB 1.217 30.015 28.738 0.100 0.000 1.163 217 Q HN 0.920 nan 8.270 nan 0.000 0.485 218 L N 0.258 121.521 121.223 0.066 0.000 2.406 218 L HA 0.607 4.947 4.340 0.000 0.000 0.272 218 L C -1.208 175.675 176.870 0.021 0.000 0.980 218 L CA -0.612 54.255 54.840 0.045 0.000 0.831 218 L CB 1.701 43.755 42.059 -0.009 0.000 1.253 218 L HN -0.264 nan 8.230 nan 0.000 0.406 219 K N 3.453 123.869 120.400 0.026 0.000 2.213 219 K HA 0.406 4.727 4.320 0.000 0.000 0.270 219 K C -1.346 175.204 176.600 -0.083 0.000 1.002 219 K CA -0.212 56.033 56.287 -0.068 0.000 0.868 219 K CB 0.570 32.987 32.500 -0.138 0.000 1.093 219 K HN 0.833 nan 8.250 nan 0.000 0.454 220 H N 2.903 121.858 119.070 -0.192 0.000 2.459 220 H HA 0.607 5.163 4.556 0.000 0.000 0.332 220 H C -1.271 173.954 175.328 -0.172 0.000 1.094 220 H CA -1.106 54.839 56.048 -0.172 0.000 1.224 220 H CB 1.136 30.824 29.762 -0.124 0.000 1.449 220 H HN 0.300 nan 8.280 nan 0.000 0.484 221 V N 6.729 126.751 119.914 0.179 0.000 2.482 221 V HA 0.056 4.176 4.120 0.000 0.000 0.295 221 V C 0.464 176.674 176.094 0.194 0.000 1.026 221 V CA -0.532 61.776 62.300 0.012 0.000 0.856 221 V CB 1.375 33.179 31.823 -0.031 0.000 1.001 221 V HN 0.727 nan 8.190 nan 0.000 0.424 222 V N 2.021 121.984 119.914 0.081 0.000 2.672 222 V HA 0.115 4.235 4.120 0.000 0.000 0.242 222 V C 0.671 176.972 176.094 0.345 0.000 1.059 222 V CA 0.909 63.372 62.300 0.271 0.000 1.081 222 V CB 0.133 32.023 31.823 0.112 0.000 0.752 222 V HN 0.925 nan 8.190 nan 0.000 0.472 223 D N 0.638 121.185 120.400 0.245 0.000 2.472 223 D HA 0.287 4.928 4.640 0.000 0.000 0.234 223 D C 0.576 177.057 176.300 0.301 0.000 1.088 223 D CA -0.044 54.117 54.000 0.267 0.000 0.882 223 D CB 1.478 42.378 40.800 0.166 0.000 1.037 223 D HN 0.119 nan 8.370 nan 0.000 0.520 224 V N 1.428 121.570 119.914 0.380 0.000 3.542 224 V HA 0.120 4.240 4.120 0.000 0.000 0.296 224 V C 1.889 178.145 176.094 0.270 0.000 1.364 224 V CA 0.495 62.989 62.300 0.324 0.000 1.118 224 V CB -0.244 31.768 31.823 0.314 0.000 0.972 224 V HN 0.523 nan 8.190 nan 0.000 0.430 225 T N 0.631 115.388 114.554 0.338 0.000 2.822 225 T HA -0.223 4.127 4.350 0.000 0.000 0.270 225 T C 1.459 176.275 174.700 0.194 0.000 1.064 225 T CA 2.532 64.827 62.100 0.326 0.000 1.131 225 T CB -0.323 68.744 68.868 0.331 0.000 0.858 225 T HN 0.704 nan 8.240 nan 0.000 0.483 226 D N -0.030 120.470 120.400 0.166 0.000 2.490 226 D HA 0.102 4.742 4.640 0.000 0.000 0.244 226 D C 0.784 177.143 176.300 0.099 0.000 0.979 226 D CA 0.386 54.454 54.000 0.113 0.000 0.924 226 D CB -0.687 40.169 40.800 0.093 0.000 1.075 226 D HN 0.272 nan 8.370 nan 0.000 0.488 227 T N 1.745 116.380 114.554 0.134 0.000 2.647 227 T HA 0.031 4.382 4.350 0.000 0.000 0.238 227 T C 0.290 175.026 174.700 0.060 0.000 1.019 227 T CA 0.397 62.556 62.100 0.099 0.000 1.151 227 T CB 0.424 69.431 68.868 0.232 0.000 1.026 227 T HN -0.186 nan 8.240 nan 0.000 0.463 228 V N 3.567 123.430 119.914 -0.085 0.000 3.074 228 V HA 0.481 4.601 4.120 0.000 0.000 0.314 228 V C 1.361 177.190 176.094 -0.442 0.000 1.117 228 V CA -1.240 60.951 62.300 -0.182 0.000 1.014 228 V CB 1.946 33.661 31.823 -0.181 0.000 1.057 228 V HN 0.775 nan 8.190 nan 0.000 0.438 229 R N 1.810 121.802 120.500 -0.847 0.000 2.222 229 R HA -0.261 4.079 4.340 0.000 0.000 0.235 229 R C 2.001 178.003 176.300 -0.497 0.000 1.112 229 R CA 2.820 58.348 56.100 -0.953 0.000 0.897 229 R CB -0.639 29.186 30.300 -0.791 0.000 0.882 229 R HN 0.727 nan 8.270 nan 0.000 0.429 230 K N -0.321 119.853 120.400 -0.376 0.000 2.293 230 K HA -0.218 4.102 4.320 0.000 0.000 0.204 230 K C 1.548 177.929 176.600 -0.365 0.000 1.045 230 K CA 1.881 57.989 56.287 -0.298 0.000 0.933 230 K CB -0.180 32.182 32.500 -0.231 0.000 0.736 230 K HN 0.404 nan 8.250 nan 0.000 0.463 231 D N -0.309 119.810 120.400 -0.468 0.000 2.077 231 D HA -0.150 4.490 4.640 0.000 0.000 0.193 231 D C 1.913 177.594 176.300 -1.032 0.000 0.989 231 D CA 1.492 55.025 54.000 -0.778 0.000 0.831 231 D CB -0.160 40.161 40.800 -0.798 0.000 0.979 231 D HN -0.019 nan 8.370 nan 0.000 0.449 232 V N 1.896 121.421 119.914 -0.648 0.000 2.287 232 V HA -0.241 3.879 4.120 0.000 0.000 0.248 232 V C 2.362 178.443 176.094 -0.022 0.000 1.053 232 V CA 1.723 63.976 62.300 -0.078 0.000 1.027 232 V CB -0.566 31.419 31.823 0.269 0.000 0.646 232 V HN 0.228 nan 8.190 nan 0.000 0.447 233 E N -0.377 119.745 120.200 -0.131 0.000 2.130 233 E HA -0.290 4.060 4.350 0.000 0.000 0.196 233 E C 2.272 178.792 176.600 -0.134 0.000 0.998 233 E CA 1.480 57.810 56.400 -0.116 0.000 0.806 233 E CB -0.162 29.443 29.700 -0.158 0.000 0.738 233 E HN 0.662 nan 8.360 nan 0.000 0.459 234 E N -0.110 119.962 120.200 -0.212 0.000 2.107 234 E HA -0.130 4.220 4.350 0.000 0.000 0.191 234 E C 0.585 177.160 176.600 -0.042 0.000 0.982 234 E CA 0.324 56.620 56.400 -0.173 0.000 0.809 234 E CB 0.072 29.616 29.700 -0.259 0.000 0.756 234 E HN 0.306 nan 8.360 nan 0.000 0.459 235 W N 2.133 123.392 121.300 -0.068 0.000 1.972 235 W HA 0.160 4.820 4.660 0.000 0.000 0.434 235 W C 0.852 177.184 176.519 -0.312 0.000 0.734 235 W CA 0.916 58.204 57.345 -0.094 0.000 2.466 235 W CB -1.627 27.865 29.460 0.054 0.000 0.748 235 W HN 0.077 nan 8.180 nan 0.000 0.480 236 G N 1.983 110.734 108.800 -0.082 0.000 2.955 236 G HA2 -0.232 3.728 3.960 0.000 0.000 0.604 236 G HA3 -0.232 3.728 3.960 0.000 0.000 0.604 236 G C -2.197 172.412 174.900 -0.486 0.000 1.572 236 G CA -1.067 43.888 45.100 -0.242 0.000 1.016 236 G HN 0.063 nan 8.290 nan 0.000 0.569 237 P HA 0.709 nan 4.420 nan 0.000 0.278 237 P C -0.526 176.518 177.300 -0.426 0.000 1.266 237 P CA -0.450 62.443 63.100 -0.344 0.000 0.807 237 P CB 0.835 32.437 31.700 -0.163 0.000 1.094 238 F N -1.067 118.936 119.950 0.089 0.000 2.611 238 F HA 0.350 4.877 4.527 0.000 0.000 0.324 238 F C 1.261 177.187 175.800 0.211 0.000 1.061 238 F CA -0.483 57.606 58.000 0.149 0.000 0.954 238 F CB 2.090 41.234 39.000 0.241 0.000 1.301 238 F HN 0.178 nan 8.300 nan 0.000 0.482 239 D N 0.298 120.934 120.400 0.393 0.000 2.461 239 D HA 0.159 4.800 4.640 0.000 0.000 0.266 239 D C -0.707 175.646 176.300 0.089 0.000 1.085 239 D CA 0.534 54.664 54.000 0.216 0.000 0.887 239 D CB 1.457 42.261 40.800 0.007 0.000 1.309 239 D HN 0.130 nan 8.370 nan 0.000 0.498 240 L N 1.303 122.565 121.223 0.065 0.000 2.408 240 L HA 0.469 4.809 4.340 0.000 0.000 0.268 240 L C -1.655 175.119 176.870 -0.159 0.000 0.986 240 L CA -0.724 54.076 54.840 -0.067 0.000 0.820 240 L CB 2.410 44.455 42.059 -0.023 0.000 1.303 240 L HN -0.317 nan 8.230 nan 0.000 0.411 241 V N 5.762 125.587 119.914 -0.147 0.000 2.380 241 V HA 0.372 4.492 4.120 0.000 0.000 0.286 241 V C -0.955 175.264 176.094 0.209 0.000 1.015 241 V CA -0.478 61.761 62.300 -0.101 0.000 0.834 241 V CB 1.111 32.871 31.823 -0.105 0.000 1.009 241 V HN 0.743 nan 8.190 nan 0.000 0.428 242 Y N 3.440 123.756 120.300 0.026 0.000 2.446 242 Y HA 0.863 5.414 4.550 0.000 0.000 0.338 242 Y C 0.318 176.325 175.900 0.178 0.000 1.055 242 Y CA -0.538 57.663 58.100 0.169 0.000 1.101 242 Y CB 2.302 40.782 38.460 0.033 0.000 1.221 242 Y HN 0.693 nan 8.280 nan 0.000 0.460 243 G N 1.861 111.234 108.800 0.956 0.000 2.732 243 G HA2 0.667 4.627 3.960 0.000 0.000 0.296 243 G HA3 0.667 4.627 3.960 0.000 0.000 0.296 243 G C -2.317 172.946 174.900 0.606 0.000 1.448 243 G CA -0.345 45.048 45.100 0.489 0.000 0.911 243 G HN 0.985 nan 8.290 nan 0.000 0.528 244 A N 0.679 123.849 122.820 0.584 0.000 2.547 244 A HA 0.813 5.133 4.320 0.000 0.000 0.298 244 A C 0.127 177.985 177.584 0.456 0.000 1.062 244 A CA 0.165 52.470 52.037 0.447 0.000 0.748 244 A CB 0.875 20.069 19.000 0.325 0.000 1.288 244 A HN 2.369 nan 8.150 nan 0.000 0.396 245 T N 1.853 116.598 114.554 0.319 0.000 2.848 245 T HA 0.307 4.657 4.350 0.000 0.000 0.340 245 T C -1.942 172.720 174.700 -0.064 0.000 1.091 245 T CA 0.147 62.266 62.100 0.032 0.000 1.123 245 T CB 0.027 68.896 68.868 0.001 0.000 1.042 245 T HN 0.515 nan 8.240 nan 0.000 0.544 246 P HA 0.361 nan 4.420 nan 0.000 0.288 246 P C -2.387 174.902 177.300 -0.018 0.000 1.267 246 P CA -1.910 61.109 63.100 -0.134 0.000 0.815 246 P CB 0.606 32.156 31.700 -0.250 0.000 0.989 247 P HA -0.034 nan 4.420 nan 0.000 0.278 247 P C 1.045 178.345 177.300 0.000 0.000 1.268 247 P CA -0.013 63.143 63.100 0.094 0.000 0.813 247 P CB 0.545 32.341 31.700 0.161 0.000 1.180 248 L N -1.676 119.543 121.223 -0.006 0.000 2.552 248 L HA 0.051 4.391 4.340 0.000 0.000 0.227 248 L C 1.839 178.712 176.870 0.004 0.000 1.146 248 L CA 1.203 56.028 54.840 -0.026 0.000 0.858 248 L CB -2.114 39.938 42.059 -0.011 0.000 0.969 248 L HN 0.473 nan 8.230 nan 0.000 0.451 249 G N -0.087 108.731 108.800 0.030 0.000 2.852 249 G HA2 -0.094 3.866 3.960 0.000 0.000 0.280 249 G HA3 -0.094 3.866 3.960 0.000 0.000 0.280 249 G C 0.324 175.276 174.900 0.087 0.000 0.731 249 G CA -0.293 44.845 45.100 0.064 0.000 2.037 249 G HN 0.270 nan 8.290 nan 0.000 0.560 250 H N 1.725 120.814 119.070 0.032 0.000 3.283 250 H HA -0.078 4.478 4.556 0.000 0.000 0.203 250 H C 1.182 176.530 175.328 0.033 0.000 0.731 250 H CA 0.987 57.054 56.048 0.032 0.000 1.361 250 H CB -0.015 29.762 29.762 0.026 0.000 1.504 250 H HN 0.373 nan 8.280 nan 0.000 0.497 251 T N 2.318 116.969 114.554 0.162 0.000 4.536 251 T HA -0.027 4.323 4.350 0.000 0.000 0.337 251 T C 0.681 175.479 174.700 0.164 0.000 1.148 251 T CA -0.437 61.743 62.100 0.133 0.000 0.923 251 T CB 0.142 69.069 68.868 0.097 0.000 1.977 251 T HN 0.678 nan 8.240 nan 0.000 0.477 252 C N 3.144 122.515 119.300 0.118 0.000 2.657 252 C HA 0.159 4.619 4.460 0.000 0.000 0.404 252 C C 0.579 175.632 174.990 0.106 0.000 1.369 252 C CA -0.731 58.336 59.018 0.082 0.000 1.665 252 C CB -1.844 25.914 27.740 0.030 0.000 2.453 252 C HN 0.648 nan 8.230 nan 0.000 0.599 253 D N 4.176 124.651 120.400 0.124 0.000 2.487 253 D HA 0.149 4.789 4.640 0.000 0.000 0.243 253 D C -0.007 176.293 176.300 0.000 0.000 1.154 253 D CA 1.023 55.121 54.000 0.163 0.000 0.876 253 D CB 0.304 41.178 40.800 0.124 0.000 1.161 253 D HN 0.687 nan 8.370 nan 0.000 0.478 254 R N 3.655 124.165 120.500 0.016 0.000 2.658 254 R HA 0.202 4.542 4.340 0.000 0.000 0.287 254 R C -2.538 173.777 176.300 0.025 0.000 1.209 254 R CA -1.452 54.541 56.100 -0.180 0.000 1.046 254 R CB 1.867 31.838 30.300 -0.548 0.000 1.247 254 R HN 0.259 nan 8.270 nan 0.000 0.405 255 P HA -0.100 nan 4.420 nan 0.000 0.245 255 P C -1.968 175.474 177.300 0.237 0.000 1.123 255 P CA -0.398 62.775 63.100 0.123 0.000 0.853 255 P CB 0.239 32.003 31.700 0.107 0.000 0.786 256 P HA -0.422 nan 4.420 nan 0.000 0.224 256 P C 1.634 179.149 177.300 0.360 0.000 1.031 256 P CA 2.775 66.077 63.100 0.337 0.000 1.031 256 P CB -0.539 31.261 31.700 0.166 0.000 0.742 257 S N -2.443 113.370 115.700 0.188 0.000 2.408 257 S HA -0.336 4.135 4.470 0.000 0.000 0.241 257 S C 1.681 176.318 174.600 0.062 0.000 1.080 257 S CA 1.870 60.085 58.200 0.025 0.000 1.109 257 S CB -2.176 61.060 63.200 0.060 0.000 0.966 257 S HN 0.339 nan 8.310 nan 0.000 0.449 258 W N 1.978 123.325 121.300 0.079 0.000 2.285 258 W HA -0.310 4.350 4.660 0.000 0.000 0.333 258 W C 2.098 178.613 176.519 -0.007 0.000 1.290 258 W CA 1.960 59.348 57.345 0.072 0.000 1.234 258 W CB -1.128 28.256 29.460 -0.127 0.000 1.154 258 W HN 0.333 nan 8.180 nan 0.000 0.463 259 Y N -0.035 120.434 120.300 0.280 0.000 2.172 259 Y HA -0.405 4.145 4.550 0.000 0.000 0.280 259 Y C 2.628 178.506 175.900 -0.038 0.000 1.209 259 Y CA 1.797 59.921 58.100 0.040 0.000 1.171 259 Y CB -1.251 37.331 38.460 0.203 0.000 0.965 259 Y HN 0.128 nan 8.280 nan 0.000 0.520 260 L N -0.396 120.799 121.223 -0.045 0.000 1.961 260 L HA -0.234 4.106 4.340 0.000 0.000 0.210 260 L C 2.154 178.774 176.870 -0.417 0.000 1.072 260 L CA 2.026 56.574 54.840 -0.486 0.000 0.749 260 L CB -1.355 40.353 42.059 -0.585 0.000 0.889 260 L HN 0.263 nan 8.230 nan 0.000 0.432 261 F N 0.656 120.456 119.950 -0.251 0.000 2.043 261 F HA -0.348 4.179 4.527 0.000 0.000 0.297 261 F C 2.895 178.564 175.800 -0.219 0.000 1.118 261 F CA 1.705 59.581 58.000 -0.207 0.000 1.202 261 F CB -0.630 38.230 39.000 -0.234 0.000 0.965 261 F HN 0.254 nan 8.300 nan 0.000 0.482 262 Q N -0.063 119.617 119.800 -0.201 0.000 2.096 262 Q HA -0.269 4.072 4.340 0.000 0.000 0.208 262 Q C 2.123 178.033 176.000 -0.151 0.000 0.993 262 Q CA 2.027 57.656 55.803 -0.289 0.000 0.862 262 Q CB -1.355 27.026 28.738 -0.595 0.000 0.915 262 Q HN 0.516 nan 8.270 nan 0.000 0.416 263 F N 1.055 120.880 119.950 -0.208 0.000 2.091 263 F HA -0.285 4.242 4.527 0.000 0.000 0.299 263 F C 2.417 178.078 175.800 -0.232 0.000 1.103 263 F CA 2.203 60.032 58.000 -0.286 0.000 1.228 263 F CB -0.507 38.146 39.000 -0.578 0.000 0.984 263 F HN 0.316 nan 8.300 nan 0.000 0.477 264 H N -0.019 118.927 119.070 -0.206 0.000 2.265 264 H HA -0.204 4.352 4.556 0.000 0.000 0.295 264 H C 2.622 177.736 175.328 -0.356 0.000 1.084 264 H CA 1.662 57.579 56.048 -0.217 0.000 1.261 264 H CB -0.160 29.630 29.762 0.048 0.000 1.360 264 H HN 0.224 nan 8.280 nan 0.000 0.487 265 R N -0.190 120.076 120.500 -0.389 0.000 2.256 265 R HA -0.197 4.143 4.340 0.000 0.000 0.216 265 R C 2.484 178.220 176.300 -0.940 0.000 1.080 265 R CA 1.755 57.459 56.100 -0.660 0.000 0.848 265 R CB -0.543 29.451 30.300 -0.509 0.000 0.794 265 R HN 0.225 nan 8.270 nan 0.000 0.438 266 L N 1.337 122.023 121.223 -0.895 0.000 2.326 266 L HA -0.275 4.065 4.340 0.000 0.000 0.218 266 L C 2.268 178.840 176.870 -0.497 0.000 1.098 266 L CA 1.432 55.830 54.840 -0.736 0.000 0.778 266 L CB -0.791 41.108 42.059 -0.266 0.000 0.893 266 L HN 0.385 nan 8.230 nan 0.000 0.440 267 L N -1.155 119.728 121.223 -0.566 0.000 1.948 267 L HA -0.314 4.026 4.340 0.000 0.000 0.212 267 L C 2.654 179.394 176.870 -0.216 0.000 1.074 267 L CA 1.479 56.066 54.840 -0.422 0.000 0.753 267 L CB -0.241 41.481 42.059 -0.561 0.000 0.888 267 L HN 0.251 nan 8.230 nan 0.000 0.432 268 Q N -0.557 119.080 119.800 -0.271 0.000 2.242 268 Q HA -0.272 4.068 4.340 0.000 0.000 0.211 268 Q C 1.751 177.765 176.000 0.022 0.000 0.992 268 Q CA 2.244 57.962 55.803 -0.142 0.000 0.889 268 Q CB -0.595 28.040 28.738 -0.171 0.000 0.913 268 Q HN 0.618 nan 8.270 nan 0.000 0.422 269 Y N -1.022 119.218 120.300 -0.100 0.000 2.070 269 Y HA -0.255 4.295 4.550 0.000 0.000 0.279 269 Y C 2.273 178.162 175.900 -0.019 0.000 1.134 269 Y CA 0.230 58.291 58.100 -0.065 0.000 1.113 269 Y CB -0.383 38.051 38.460 -0.044 0.000 0.981 269 Y HN 0.208 nan 8.280 nan 0.000 0.487 270 A N 0.489 123.452 122.820 0.238 0.000 2.131 270 A HA -0.115 4.205 4.320 0.000 0.000 0.220 270 A C 1.187 178.822 177.584 0.084 0.000 1.158 270 A CA 0.440 52.662 52.037 0.308 0.000 0.665 270 A CB -0.540 18.712 19.000 0.420 0.000 0.795 270 A HN 0.200 nan 8.150 nan 0.000 0.460 271 R N 0.235 120.657 120.500 -0.131 0.000 2.640 271 R HA 0.129 4.469 4.340 0.000 0.000 0.270 271 R C -2.522 173.538 176.300 -0.399 0.000 1.024 271 R CA -1.054 54.730 56.100 -0.527 0.000 1.085 271 R CB -0.406 29.699 30.300 -0.324 0.000 0.963 271 R HN 0.157 nan 8.270 nan 0.000 0.426 272 P HA 0.036 nan 4.420 nan 0.000 0.271 272 P C -0.612 176.566 177.300 -0.204 0.000 1.216 272 P CA -0.019 62.895 63.100 -0.310 0.000 0.776 272 P CB 0.510 32.007 31.700 -0.338 0.000 0.881 273 K N 4.095 124.406 120.400 -0.149 0.000 2.351 273 K HA 0.137 4.457 4.320 0.000 0.000 0.287 273 K C -2.083 174.456 176.600 -0.102 0.000 1.068 273 K CA -1.244 54.975 56.287 -0.113 0.000 0.998 273 K CB -0.844 31.599 32.500 -0.096 0.000 0.968 273 K HN 0.371 nan 8.250 nan 0.000 0.464 274 P HA -0.192 nan 4.420 nan 0.000 0.261 274 P C 0.821 178.084 177.300 -0.062 0.000 1.133 274 P CA 1.414 64.472 63.100 -0.070 0.000 0.756 274 P CB 0.237 31.904 31.700 -0.056 0.000 0.726 275 G N 1.664 110.430 108.800 -0.057 0.000 2.278 275 G HA2 -0.215 3.745 3.960 0.000 0.000 0.210 275 G HA3 -0.215 3.745 3.960 0.000 0.000 0.210 275 G C 0.396 175.257 174.900 -0.065 0.000 1.000 275 G CA 0.079 45.149 45.100 -0.050 0.000 0.635 275 G HN 0.795 nan 8.290 nan 0.000 0.495 276 S N 1.797 117.443 115.700 -0.089 0.000 2.474 276 S HA 0.563 5.034 4.470 0.000 0.000 0.276 276 S C -0.112 174.403 174.600 -0.142 0.000 1.227 276 S CA -0.278 57.854 58.200 -0.113 0.000 1.050 276 S CB 1.298 64.419 63.200 -0.131 0.000 0.939 276 S HN 0.157 nan 8.310 nan 0.000 0.490 277 P HA 0.121 nan 4.420 nan 0.000 0.219 277 P C 0.763 177.844 177.300 -0.364 0.000 1.150 277 P CA 0.293 63.280 63.100 -0.189 0.000 0.814 277 P CB -0.458 31.164 31.700 -0.130 0.000 0.787 278 G N 2.175 110.785 108.800 -0.317 0.000 2.572 278 G HA2 -0.099 3.861 3.960 0.000 0.000 0.254 278 G HA3 -0.099 3.861 3.960 0.000 0.000 0.254 278 G C -2.376 172.118 174.900 -0.677 0.000 0.688 278 G CA -0.484 44.386 45.100 -0.383 0.000 1.025 278 G HN 0.166 nan 8.290 nan 0.000 0.313 279 P HA 0.264 nan 4.420 nan 0.000 0.276 279 P C -0.744 176.142 177.300 -0.689 0.000 1.264 279 P CA 0.037 62.511 63.100 -1.044 0.000 0.769 279 P CB 0.467 31.835 31.700 -0.552 0.000 0.840 280 F N 5.694 125.150 119.950 -0.823 0.000 2.536 280 F HA 0.589 5.116 4.527 0.000 0.000 0.322 280 F C -1.626 174.005 175.800 -0.282 0.000 1.144 280 F CA -0.931 56.836 58.000 -0.389 0.000 0.924 280 F CB 0.803 39.721 39.000 -0.136 0.000 1.181 280 F HN 0.122 nan 8.300 nan 0.000 0.438 281 F N 5.724 125.425 119.950 -0.416 0.000 2.561 281 F HA 0.592 5.119 4.527 0.000 0.000 0.321 281 F C -0.649 174.897 175.800 -0.423 0.000 1.065 281 F CA -0.972 56.819 58.000 -0.349 0.000 0.934 281 F CB 1.405 40.264 39.000 -0.236 0.000 1.215 281 F HN 0.527 nan 8.300 nan 0.000 0.471 282 W N 2.245 123.503 121.300 -0.070 0.000 2.929 282 W HA 0.840 5.500 4.660 0.000 0.000 0.345 282 W C -1.776 174.839 176.519 0.161 0.000 1.151 282 W CA -1.491 55.875 57.345 0.035 0.000 1.111 282 W CB 1.833 31.363 29.460 0.117 0.000 1.449 282 W HN 0.646 nan 8.180 nan 0.000 0.572 283 M N 3.170 123.040 119.600 0.450 0.000 2.342 283 M HA 0.365 4.845 4.480 0.000 0.000 0.276 283 M C -2.752 173.584 176.300 0.060 0.000 1.054 283 M CA -0.296 55.047 55.300 0.071 0.000 0.930 283 M CB 2.085 34.598 32.600 -0.145 0.000 1.929 283 M HN 0.505 nan 8.290 nan 0.000 0.492 284 F N 5.471 125.314 119.950 -0.177 0.000 2.529 284 F HA 0.779 5.306 4.527 0.000 0.000 0.320 284 F C -1.854 173.916 175.800 -0.050 0.000 1.118 284 F CA -0.669 57.050 58.000 -0.470 0.000 0.915 284 F CB 1.622 40.034 39.000 -0.980 0.000 1.161 284 F HN 0.260 nan 8.300 nan 0.000 0.445 285 V N 5.209 124.737 119.914 -0.644 0.000 2.417 285 V HA 0.310 4.430 4.120 0.000 0.000 0.291 285 V C -0.930 174.859 176.094 -0.508 0.000 1.024 285 V CA -0.677 61.374 62.300 -0.416 0.000 0.861 285 V CB 1.599 33.404 31.823 -0.029 0.000 0.985 285 V HN 0.714 nan 8.190 nan 0.000 0.436 286 D N 3.226 123.457 120.400 -0.281 0.000 2.168 286 D HA 0.300 4.940 4.640 0.000 0.000 0.246 286 D C -0.131 176.110 176.300 -0.098 0.000 1.050 286 D CA -0.522 53.388 54.000 -0.150 0.000 0.857 286 D CB 1.393 42.220 40.800 0.046 0.000 1.169 286 D HN 0.472 nan 8.370 nan 0.000 0.453 287 N N 3.512 122.184 118.700 -0.047 0.000 2.920 287 N HA 0.252 4.992 4.740 0.000 0.000 0.310 287 N C -0.504 174.963 175.510 -0.071 0.000 1.384 287 N CA -0.273 52.731 53.050 -0.078 0.000 1.083 287 N CB -0.229 38.239 38.487 -0.032 0.000 1.389 287 N HN 0.420 nan 8.380 nan 0.000 0.521 288 L N -1.856 119.325 121.223 -0.070 0.000 3.660 288 L HA -0.242 4.098 4.340 0.000 0.000 0.440 288 L C 0.513 177.369 176.870 -0.023 0.000 1.262 288 L CA -0.089 54.721 54.840 -0.049 0.000 0.837 288 L CB -1.994 40.026 42.059 -0.066 0.000 1.689 288 L HN 0.249 nan 8.230 nan 0.000 0.890 289 V N -0.530 119.380 119.914 -0.006 0.000 3.570 289 V HA 0.250 4.370 4.120 0.000 0.000 0.257 289 V C 1.036 177.148 176.094 0.029 0.000 1.272 289 V CA 0.355 62.656 62.300 0.001 0.000 1.079 289 V CB 0.559 32.373 31.823 -0.016 0.000 0.829 289 V HN 0.292 nan 8.190 nan 0.000 0.454 290 L N 2.894 124.148 121.223 0.052 0.000 2.290 290 L HA 0.357 4.697 4.340 0.000 0.000 0.284 290 L C 0.382 177.287 176.870 0.059 0.000 1.078 290 L CA 0.136 55.018 54.840 0.069 0.000 0.815 290 L CB 0.625 42.743 42.059 0.099 0.000 1.162 290 L HN 0.504 nan 8.230 nan 0.000 0.435 291 N N 2.397 121.129 118.700 0.054 0.000 2.444 291 N HA 0.066 4.806 4.740 0.000 0.000 0.255 291 N C 0.916 176.459 175.510 0.055 0.000 1.255 291 N CA -0.155 52.925 53.050 0.048 0.000 0.933 291 N CB 0.588 39.103 38.487 0.047 0.000 1.143 291 N HN 0.646 nan 8.380 nan 0.000 0.453 292 K N 0.575 121.005 120.400 0.051 0.000 2.015 292 K HA -0.385 3.935 4.320 0.000 0.000 0.216 292 K C 1.479 178.117 176.600 0.063 0.000 1.052 292 K CA 1.836 58.158 56.287 0.058 0.000 0.937 292 K CB -0.539 31.990 32.500 0.049 0.000 0.719 292 K HN 0.769 nan 8.250 nan 0.000 0.446 293 E N 1.184 121.419 120.200 0.057 0.000 2.055 293 E HA -0.309 4.042 4.350 0.000 0.000 0.209 293 E C 1.716 178.352 176.600 0.060 0.000 1.036 293 E CA 2.391 58.827 56.400 0.060 0.000 0.849 293 E CB -0.252 29.483 29.700 0.057 0.000 0.767 293 E HN 0.406 nan 8.360 nan 0.000 0.461 294 D N 0.378 120.809 120.400 0.052 0.000 2.103 294 D HA -0.213 4.427 4.640 0.000 0.000 0.190 294 D C 2.050 178.359 176.300 0.015 0.000 0.997 294 D CA 1.412 55.428 54.000 0.027 0.000 0.833 294 D CB -0.418 40.401 40.800 0.033 0.000 0.961 294 D HN 0.242 nan 8.370 nan 0.000 0.447 295 L N 0.605 121.866 121.223 0.063 0.000 2.043 295 L HA -0.236 4.104 4.340 0.000 0.000 0.212 295 L C 1.549 178.504 176.870 0.141 0.000 1.075 295 L CA 1.743 56.658 54.840 0.126 0.000 0.752 295 L CB -0.262 41.891 42.059 0.157 0.000 0.891 295 L HN 0.014 nan 8.230 nan 0.000 0.432 296 D N -0.392 120.076 120.400 0.112 0.000 2.133 296 D HA -0.223 4.417 4.640 0.000 0.000 0.192 296 D C 2.241 178.611 176.300 0.116 0.000 1.001 296 D CA 1.909 55.980 54.000 0.118 0.000 0.844 296 D CB -0.427 40.429 40.800 0.094 0.000 0.944 296 D HN 0.324 nan 8.370 nan 0.000 0.447 297 V N 2.013 121.973 119.914 0.077 0.000 2.217 297 V HA -0.352 3.769 4.120 0.000 0.000 0.248 297 V C 2.686 178.802 176.094 0.038 0.000 1.050 297 V CA 2.437 64.781 62.300 0.073 0.000 1.007 297 V CB -1.144 30.658 31.823 -0.034 0.000 0.639 297 V HN 0.263 nan 8.190 nan 0.000 0.452 298 A N -0.487 122.234 122.820 -0.165 0.000 2.001 298 A HA -0.348 3.972 4.320 0.000 0.000 0.224 298 A C 2.262 179.734 177.584 -0.187 0.000 1.203 298 A CA 2.854 54.699 52.037 -0.320 0.000 0.667 298 A CB -0.995 17.715 19.000 -0.484 0.000 0.823 298 A HN 0.588 nan 8.150 nan 0.000 0.473 299 S N -1.481 114.266 115.700 0.078 0.000 2.561 299 S HA 0.019 4.489 4.470 0.000 0.000 0.225 299 S C 1.881 176.583 174.600 0.170 0.000 0.977 299 S CA 0.498 58.852 58.200 0.257 0.000 0.926 299 S CB -0.105 63.344 63.200 0.416 0.000 0.769 299 S HN 0.508 nan 8.310 nan 0.000 0.533 300 R N 0.003 120.593 120.500 0.151 0.000 2.103 300 R HA 0.271 4.611 4.340 0.000 0.000 0.212 300 R C 1.543 177.897 176.300 0.090 0.000 1.107 300 R CA 0.598 56.781 56.100 0.139 0.000 1.025 300 R CB -0.866 29.549 30.300 0.192 0.000 0.929 300 R HN 0.374 nan 8.270 nan 0.000 0.456 301 F N 1.200 121.066 119.950 -0.140 0.000 2.102 301 F HA -0.101 4.427 4.527 0.000 0.000 0.298 301 F C 1.971 177.526 175.800 -0.408 0.000 1.105 301 F CA 1.168 58.992 58.000 -0.294 0.000 1.239 301 F CB -0.443 38.339 39.000 -0.364 0.000 0.991 301 F HN -0.117 nan 8.300 nan 0.000 0.474 302 L N -0.102 121.033 121.223 -0.146 0.000 2.599 302 L HA 0.013 4.353 4.340 0.000 0.000 0.230 302 L C 0.290 177.180 176.870 0.034 0.000 1.141 302 L CA 0.482 55.219 54.840 -0.171 0.000 0.877 302 L CB -1.065 40.876 42.059 -0.197 0.000 1.009 302 L HN 0.132 nan 8.230 nan 0.000 0.447 303 E N 0.647 120.875 120.200 0.047 0.000 2.230 303 E HA -0.235 4.115 4.350 0.000 0.000 0.206 303 E C -0.082 176.637 176.600 0.199 0.000 1.309 303 E CA 0.718 57.179 56.400 0.103 0.000 0.697 303 E CB -1.527 28.210 29.700 0.061 0.000 1.146 303 E HN 0.613 nan 8.360 nan 0.000 0.363 304 M N -2.342 117.408 119.600 0.250 0.000 2.813 304 M HA 0.248 4.728 4.480 0.000 0.000 0.266 304 M C -1.662 174.829 176.300 0.318 0.000 0.943 304 M CA -0.886 54.572 55.300 0.263 0.000 0.821 304 M CB 1.416 34.204 32.600 0.314 0.000 1.732 304 M HN -0.167 nan 8.290 nan 0.000 0.571 305 E N 3.292 123.587 120.200 0.158 0.000 2.366 305 E HA 0.448 4.798 4.350 0.000 0.000 0.266 305 E C -2.466 174.057 176.600 -0.128 0.000 1.051 305 E CA -1.183 55.270 56.400 0.088 0.000 0.884 305 E CB 0.765 30.466 29.700 0.002 0.000 1.006 305 E HN 0.503 nan 8.360 nan 0.000 0.417 306 P HA 0.016 nan 4.420 nan 0.000 0.269 306 P C -0.359 176.530 177.300 -0.686 0.000 1.215 306 P CA -0.092 62.429 63.100 -0.964 0.000 0.780 306 P CB 0.723 31.852 31.700 -0.950 0.000 0.898 307 V N 2.742 122.233 119.914 -0.705 0.000 2.378 307 V HA 0.228 4.348 4.120 0.000 0.000 0.288 307 V C 0.726 176.610 176.094 -0.350 0.000 1.016 307 V CA -0.291 61.682 62.300 -0.545 0.000 0.840 307 V CB 1.342 32.935 31.823 -0.384 0.000 0.994 307 V HN 0.719 nan 8.190 nan 0.000 0.431 308 T N 6.884 121.378 114.554 -0.100 0.000 2.845 308 T HA 0.676 5.026 4.350 0.000 0.000 0.288 308 T C -0.466 174.236 174.700 0.002 0.000 0.980 308 T CA -0.404 61.662 62.100 -0.055 0.000 1.071 308 T CB 0.512 69.379 68.868 -0.002 0.000 0.941 308 T HN 0.651 nan 8.240 nan 0.000 0.487 309 I N 4.045 124.520 120.570 -0.157 0.000 2.498 309 I HA 0.836 5.006 4.170 0.000 0.000 0.290 309 I C -3.093 172.811 176.117 -0.355 0.000 1.032 309 I CA -2.774 58.381 61.300 -0.242 0.000 1.073 309 I CB 2.927 40.788 38.000 -0.231 0.000 1.251 309 I HN 0.428 nan 8.210 nan 0.000 0.426 310 P HA 0.427 nan 4.420 nan 0.000 0.299 310 P C -1.914 175.058 177.300 -0.546 0.000 1.329 310 P CA -0.403 62.385 63.100 -0.520 0.000 1.073 310 P CB 2.376 33.751 31.700 -0.541 0.000 1.510 311 D N 0.541 120.712 120.400 -0.381 0.000 2.349 311 D HA 0.407 5.047 4.640 0.000 0.000 0.232 311 D C -0.807 175.344 176.300 -0.248 0.000 1.071 311 D CA -0.485 53.336 54.000 -0.298 0.000 0.832 311 D CB 0.631 41.299 40.800 -0.221 0.000 1.086 311 D HN 0.163 nan 8.370 nan 0.000 0.504 312 V N 2.103 121.880 119.914 -0.230 0.000 2.555 312 V HA 0.724 4.844 4.120 0.000 0.000 0.302 312 V C -0.901 175.209 176.094 0.027 0.000 1.038 312 V CA -0.778 61.451 62.300 -0.117 0.000 0.887 312 V CB 1.663 33.396 31.823 -0.150 0.000 0.991 312 V HN 0.659 nan 8.190 nan 0.000 0.434 313 H N 2.468 121.497 119.070 -0.068 0.000 3.096 313 H HA 0.604 5.160 4.556 0.000 0.000 0.335 313 H C 0.356 175.669 175.328 -0.025 0.000 0.990 313 H CA 0.317 56.340 56.048 -0.042 0.000 1.393 313 H CB 1.252 30.985 29.762 -0.048 0.000 1.742 313 H HN 1.571 nan 8.280 nan 0.000 0.501 314 G N 2.939 111.570 108.800 -0.283 0.000 2.248 314 G HA2 -0.019 3.941 3.960 0.000 0.000 0.263 314 G HA3 -0.019 3.941 3.960 0.000 0.000 0.263 314 G C 1.190 176.039 174.900 -0.085 0.000 1.082 314 G CA 0.764 45.730 45.100 -0.223 0.000 0.863 314 G HN 1.791 nan 8.290 nan 0.000 0.495 315 G N -1.855 106.923 108.800 -0.036 0.000 2.225 315 G HA2 -0.083 3.877 3.960 0.000 0.000 0.272 315 G HA3 -0.083 3.877 3.960 0.000 0.000 0.272 315 G C 0.572 175.479 174.900 0.012 0.000 0.996 315 G CA 1.315 46.421 45.100 0.010 0.000 0.710 315 G HN 1.817 nan 8.290 nan 0.000 0.522 316 S N -1.088 114.608 115.700 -0.006 0.000 2.621 316 S HA 0.676 5.146 4.470 0.000 0.000 0.302 316 S C -0.269 174.320 174.600 -0.018 0.000 1.093 316 S CA -0.737 57.459 58.200 -0.006 0.000 1.017 316 S CB 2.033 65.227 63.200 -0.010 0.000 1.077 316 S HN 0.570 nan 8.310 nan 0.000 0.517 317 L N 3.173 124.378 121.223 -0.030 0.000 2.295 317 L HA 0.304 4.644 4.340 0.000 0.000 0.288 317 L C 1.104 177.935 176.870 -0.065 0.000 1.079 317 L CA 0.404 55.204 54.840 -0.066 0.000 0.830 317 L CB 0.182 42.203 42.059 -0.062 0.000 1.200 317 L HN 0.626 nan 8.230 nan 0.000 0.438 318 Q N 2.476 122.229 119.800 -0.079 0.000 2.036 318 Q HA 0.142 4.482 4.340 0.000 0.000 0.195 318 Q C 0.236 176.174 176.000 -0.104 0.000 0.971 318 Q CA 0.925 56.684 55.803 -0.073 0.000 0.826 318 Q CB 0.258 28.954 28.738 -0.069 0.000 0.896 318 Q HN 0.639 nan 8.270 nan 0.000 0.449 319 N N -1.113 117.499 118.700 -0.146 0.000 2.329 319 N HA 0.534 5.274 4.740 0.000 0.000 0.282 319 N C -1.686 173.701 175.510 -0.205 0.000 1.198 319 N CA -0.007 52.943 53.050 -0.168 0.000 0.790 319 N CB 2.211 40.587 38.487 -0.186 0.000 1.579 319 N HN 0.078 nan 8.380 nan 0.000 0.475 320 A N 0.452 123.153 122.820 -0.199 0.000 2.464 320 A HA 0.887 5.207 4.320 0.000 0.000 0.268 320 A C -1.213 176.226 177.584 -0.241 0.000 1.244 320 A CA -0.524 51.384 52.037 -0.214 0.000 0.871 320 A CB 1.370 20.271 19.000 -0.164 0.000 1.400 320 A HN 0.414 nan 8.150 nan 0.000 0.455 321 V N 0.857 120.628 119.914 -0.238 0.000 2.874 321 V HA 0.199 4.319 4.120 0.000 0.000 0.251 321 V C -1.205 174.725 176.094 -0.273 0.000 1.750 321 V CA -0.614 61.529 62.300 -0.262 0.000 0.858 321 V CB 1.573 33.202 31.823 -0.323 0.000 1.228 321 V HN 0.950 nan 8.190 nan 0.000 0.487 322 R N 3.423 123.747 120.500 -0.293 0.000 2.404 322 R HA 0.859 5.199 4.340 0.000 0.000 0.291 322 R C -0.956 174.995 176.300 -0.582 0.000 1.025 322 R CA -0.580 55.252 56.100 -0.446 0.000 0.991 322 R CB 2.198 32.218 30.300 -0.466 0.000 1.053 322 R HN 0.385 nan 8.270 nan 0.000 0.479 323 V N 2.483 121.960 119.914 -0.728 0.000 2.971 323 V HA 0.468 4.588 4.120 0.000 0.000 0.309 323 V C -0.997 174.736 176.094 -0.601 0.000 1.130 323 V CA -0.831 61.135 62.300 -0.557 0.000 0.964 323 V CB 2.781 34.392 31.823 -0.353 0.000 1.029 323 V HN 0.687 nan 8.190 nan 0.000 0.427 324 W N 2.207 123.421 121.300 -0.144 0.000 2.839 324 W HA 0.765 5.425 4.660 0.000 0.000 0.334 324 W C -0.046 176.306 176.519 -0.279 0.000 1.064 324 W CA -0.421 56.889 57.345 -0.058 0.000 1.236 324 W CB 2.052 31.644 29.460 0.221 0.000 1.405 324 W HN 0.657 nan 8.180 nan 0.000 0.478 325 S N 1.339 116.801 115.700 -0.397 0.000 2.611 325 S HA 0.106 4.577 4.470 0.000 0.000 0.270 325 S C -0.226 173.794 174.600 -0.966 0.000 1.131 325 S CA -0.569 57.006 58.200 -1.041 0.000 0.826 325 S CB 0.699 63.559 63.200 -0.568 0.000 1.095 325 S HN 0.529 nan 8.310 nan 0.000 0.461 326 N N 1.957 119.970 118.700 -1.144 0.000 2.230 326 N HA 0.206 4.947 4.740 0.000 0.000 0.202 326 N C 0.142 175.455 175.510 -0.329 0.000 1.119 326 N CA -0.239 52.501 53.050 -0.517 0.000 0.851 326 N CB -0.367 37.969 38.487 -0.252 0.000 0.990 326 N HN 0.669 nan 8.380 nan 0.000 0.497 327 I N 1.620 121.925 120.570 -0.442 0.000 2.710 327 I HA 0.069 4.239 4.170 0.000 0.000 0.286 327 I C -1.825 174.022 176.117 -0.450 0.000 1.181 327 I CA -1.452 59.529 61.300 -0.531 0.000 1.430 327 I CB 0.391 38.088 38.000 -0.505 0.000 1.367 327 I HN -0.179 nan 8.210 nan 0.000 0.577 328 P HA -0.022 nan 4.420 nan 0.000 0.262 328 P C -0.527 176.532 177.300 -0.401 0.000 1.182 328 P CA 0.370 63.108 63.100 -0.603 0.000 0.761 328 P CB 0.495 31.481 31.700 -1.189 0.000 0.795 329 A N 3.375 126.055 122.820 -0.233 0.000 1.786 329 A HA -0.210 4.110 4.320 0.000 0.000 0.237 329 A C 0.574 178.089 177.584 -0.115 0.000 1.309 329 A CA 0.318 52.302 52.037 -0.088 0.000 0.713 329 A CB -1.881 17.137 19.000 0.031 0.000 1.194 329 A HN 0.504 nan 8.150 nan 0.000 0.252 330 I N 0.418 120.912 120.570 -0.127 0.000 4.607 330 I HA 0.202 4.372 4.170 0.000 0.000 0.324 330 I C 1.782 177.841 176.117 -0.096 0.000 1.279 330 I CA 0.427 61.640 61.300 -0.146 0.000 1.286 330 I CB 0.030 37.901 38.000 -0.215 0.000 1.265 330 I HN 0.546 nan 8.210 nan 0.000 0.446 331 R N 0.252 120.708 120.500 -0.073 0.000 2.200 331 R HA -0.080 4.260 4.340 0.000 0.000 0.234 331 R C 2.274 178.587 176.300 0.023 0.000 1.127 331 R CA 1.423 57.502 56.100 -0.035 0.000 0.989 331 R CB -0.523 29.767 30.300 -0.017 0.000 0.869 331 R HN 0.279 nan 8.270 nan 0.000 0.459 332 S N 0.462 116.167 115.700 0.007 0.000 2.365 332 S HA -0.158 4.312 4.470 0.000 0.000 0.221 332 S C 1.412 176.046 174.600 0.057 0.000 1.037 332 S CA 1.379 59.592 58.200 0.021 0.000 1.060 332 S CB -0.209 62.992 63.200 0.001 0.000 0.974 332 S HN 0.362 nan 8.310 nan 0.000 0.427 333 R N 1.240 121.769 120.500 0.049 0.000 2.425 333 R HA -0.036 4.304 4.340 0.000 0.000 0.206 333 R C 0.052 176.484 176.300 0.219 0.000 1.117 333 R CA 0.284 56.446 56.100 0.104 0.000 1.098 333 R CB -0.753 29.549 30.300 0.004 0.000 0.843 333 R HN 0.440 nan 8.270 nan 0.000 0.480 334 H N -0.324 118.790 119.070 0.074 0.000 2.742 334 H HA 0.040 4.596 4.556 0.000 0.000 0.302 334 H C -0.931 174.510 175.328 0.187 0.000 1.069 334 H CA -1.007 55.093 56.048 0.087 0.000 1.446 334 H CB 0.199 29.957 29.762 -0.007 0.000 1.462 334 H HN -0.012 nan 8.280 nan 0.000 0.499 335 W N 5.134 126.182 121.300 -0.421 0.000 2.253 335 W HA 0.424 5.084 4.660 0.000 0.000 0.348 335 W C 0.914 177.084 176.519 -0.582 0.000 0.920 335 W CA -0.351 56.747 57.345 -0.411 0.000 1.518 335 W CB 0.261 29.599 29.460 -0.203 0.000 1.446 335 W HN 0.902 nan 8.180 nan 0.000 0.361 336 A N 2.255 124.744 122.820 -0.553 0.000 2.125 336 A HA -0.186 4.134 4.320 0.000 0.000 0.219 336 A C 1.951 179.460 177.584 -0.124 0.000 1.156 336 A CA 1.269 53.098 52.037 -0.346 0.000 0.671 336 A CB -0.276 18.585 19.000 -0.230 0.000 0.794 336 A HN 0.586 nan 8.150 nan 0.000 0.459 337 L N 0.251 121.419 121.223 -0.092 0.000 2.017 337 L HA -0.044 4.297 4.340 0.000 0.000 0.208 337 L C 0.942 177.845 176.870 0.056 0.000 1.073 337 L CA 1.370 56.203 54.840 -0.012 0.000 0.745 337 L CB -0.745 41.309 42.059 -0.007 0.000 0.894 337 L HN 0.123 nan 8.230 nan 0.000 0.432 338 V N 1.098 121.083 119.914 0.119 0.000 2.557 338 V HA 0.067 4.187 4.120 0.000 0.000 0.301 338 V C 0.763 176.877 176.094 0.033 0.000 1.026 338 V CA 0.476 62.820 62.300 0.072 0.000 1.137 338 V CB -0.016 31.833 31.823 0.044 0.000 0.917 338 V HN 0.477 nan 8.190 nan 0.000 0.484 339 S N 2.701 118.413 115.700 0.020 0.000 2.617 339 S HA 0.323 4.794 4.470 0.000 0.000 0.283 339 S C 0.972 175.577 174.600 0.009 0.000 1.189 339 S CA -0.651 57.557 58.200 0.014 0.000 1.036 339 S CB 1.479 64.685 63.200 0.011 0.000 1.014 339 S HN 0.808 nan 8.310 nan 0.000 0.522 340 E N 2.580 122.787 120.200 0.012 0.000 2.012 340 E HA -0.220 4.130 4.350 0.000 0.000 0.197 340 E C 1.672 178.274 176.600 0.005 0.000 1.007 340 E CA 1.932 58.338 56.400 0.009 0.000 0.816 340 E CB -0.575 29.134 29.700 0.015 0.000 0.762 340 E HN 0.916 nan 8.360 nan 0.000 0.451 341 E N 1.135 121.340 120.200 0.007 0.000 2.455 341 E HA -0.208 4.143 4.350 0.000 0.000 0.202 341 E C 1.449 178.050 176.600 0.001 0.000 1.045 341 E CA 1.057 57.460 56.400 0.006 0.000 0.872 341 E CB -0.172 29.532 29.700 0.007 0.000 0.792 341 E HN 0.408 nan 8.360 nan 0.000 0.542 342 E N -0.114 120.085 120.200 -0.000 0.000 2.340 342 E HA 0.006 4.356 4.350 0.000 0.000 0.194 342 E C 1.707 178.299 176.600 -0.014 0.000 0.996 342 E CA -0.119 56.278 56.400 -0.005 0.000 0.869 342 E CB 0.275 29.975 29.700 -0.001 0.000 0.835 342 E HN 0.207 nan 8.360 nan 0.000 0.493 343 L N 0.693 121.906 121.223 -0.016 0.000 2.068 343 L HA -0.047 4.293 4.340 0.000 0.000 0.204 343 L C 2.235 179.092 176.870 -0.022 0.000 1.076 343 L CA 1.332 56.156 54.840 -0.027 0.000 0.753 343 L CB -1.086 40.955 42.059 -0.030 0.000 0.910 343 L HN 0.053 nan 8.230 nan 0.000 0.439 344 S N 0.525 116.219 115.700 -0.011 0.000 2.380 344 S HA -0.256 4.214 4.470 0.000 0.000 0.229 344 S C 2.032 176.627 174.600 -0.008 0.000 1.050 344 S CA 1.627 59.824 58.200 -0.005 0.000 1.100 344 S CB -0.573 62.628 63.200 0.002 0.000 0.984 344 S HN 0.355 nan 8.310 nan 0.000 0.434 345 L N 0.626 121.845 121.223 -0.008 0.000 2.079 345 L HA -0.135 4.206 4.340 0.000 0.000 0.210 345 L C 2.467 179.328 176.870 -0.015 0.000 1.081 345 L CA 0.842 55.678 54.840 -0.008 0.000 0.752 345 L CB -0.645 41.410 42.059 -0.007 0.000 0.896 345 L HN 0.284 nan 8.230 nan 0.000 0.433 346 L N 0.397 121.606 121.223 -0.023 0.000 2.083 346 L HA -0.137 4.203 4.340 0.000 0.000 0.209 346 L C 2.552 179.403 176.870 -0.032 0.000 1.083 346 L CA 2.071 56.891 54.840 -0.033 0.000 0.752 346 L CB -0.760 41.270 42.059 -0.048 0.000 0.899 346 L HN 0.132 nan 8.230 nan 0.000 0.433 347 A N -1.315 121.488 122.820 -0.027 0.000 1.929 347 A HA -0.178 4.142 4.320 0.000 0.000 0.216 347 A C 2.220 179.797 177.584 -0.011 0.000 1.176 347 A CA 1.287 53.310 52.037 -0.023 0.000 0.628 347 A CB -0.525 18.464 19.000 -0.019 0.000 0.816 347 A HN 0.542 nan 8.150 nan 0.000 0.444 348 Q N 0.797 120.593 119.800 -0.007 0.000 1.975 348 Q HA -0.168 4.173 4.340 0.000 0.000 0.205 348 Q C 1.790 177.789 176.000 -0.001 0.000 0.990 348 Q CA 2.197 58.000 55.803 -0.000 0.000 0.845 348 Q CB -0.356 28.383 28.738 0.001 0.000 0.913 348 Q HN 0.655 nan 8.270 nan 0.000 0.420 349 N N -0.081 118.616 118.700 -0.006 0.000 2.348 349 N HA -0.146 4.594 4.740 0.000 0.000 0.185 349 N C 1.316 176.821 175.510 -0.008 0.000 1.019 349 N CA 0.792 53.838 53.050 -0.006 0.000 0.880 349 N CB -0.019 38.461 38.487 -0.010 0.000 0.965 349 N HN 0.189 nan 8.380 nan 0.000 0.437 350 K N 1.257 121.650 120.400 -0.012 0.000 2.103 350 K HA -0.025 4.295 4.320 0.000 0.000 0.204 350 K C 1.886 178.485 176.600 -0.001 0.000 1.052 350 K CA 0.845 57.124 56.287 -0.014 0.000 0.945 350 K CB 0.061 32.547 32.500 -0.024 0.000 0.722 350 K HN 0.429 nan 8.250 nan 0.000 0.443 351 Q N -0.076 119.728 119.800 0.007 0.000 2.123 351 Q HA 0.033 4.373 4.340 0.000 0.000 0.196 351 Q C 0.627 176.639 176.000 0.020 0.000 0.958 351 Q CA 0.458 56.274 55.803 0.021 0.000 0.841 351 Q CB 0.091 28.846 28.738 0.029 0.000 0.915 351 Q HN 0.014 nan 8.270 nan 0.000 0.455 352 S N 2.136 117.844 115.700 0.014 0.000 4.027 352 S HA 0.106 4.577 4.470 0.000 0.000 0.188 352 S C -0.336 174.270 174.600 0.010 0.000 1.230 352 S CA -0.088 58.120 58.200 0.012 0.000 0.920 352 S CB -0.703 62.502 63.200 0.009 0.000 1.577 352 S HN 0.369 nan 8.310 nan 0.000 0.445 353 S N 0.209 115.916 115.700 0.013 0.000 2.710 353 S HA 0.315 4.785 4.470 0.000 0.000 0.274 353 S C -1.271 173.338 174.600 0.015 0.000 1.029 353 S CA -1.305 56.901 58.200 0.011 0.000 0.864 353 S CB 0.513 63.717 63.200 0.006 0.000 1.103 353 S HN 0.124 nan 8.310 nan 0.000 0.460 354 K N 0.939 121.348 120.400 0.014 0.000 3.041 354 K HA 0.436 4.756 4.320 0.000 0.000 0.243 354 K C -0.215 176.396 176.600 0.018 0.000 1.167 354 K CA -0.290 56.008 56.287 0.018 0.000 1.235 354 K CB -0.501 32.008 32.500 0.015 0.000 1.205 354 K HN 0.483 nan 8.250 nan 0.000 0.448 355 L N 1.322 122.554 121.223 0.016 0.000 2.455 355 L HA 0.181 4.521 4.340 0.000 0.000 0.272 355 L C 0.138 177.021 176.870 0.023 0.000 1.174 355 L CA 0.024 54.872 54.840 0.013 0.000 0.869 355 L CB 0.069 42.131 42.059 0.005 0.000 1.130 355 L HN 0.421 nan 8.230 nan 0.000 0.474 356 A N 4.435 127.269 122.820 0.023 0.000 2.366 356 A HA 0.546 4.867 4.320 0.000 0.000 0.249 356 A C 0.854 178.464 177.584 0.044 0.000 1.084 356 A CA 0.065 52.123 52.037 0.034 0.000 0.794 356 A CB 0.115 19.134 19.000 0.032 0.000 1.034 356 A HN 1.152 nan 8.150 nan 0.000 0.491 357 A N 1.018 123.875 122.820 0.062 0.000 2.478 357 A HA 0.164 4.484 4.320 0.000 0.000 0.239 357 A C 0.844 178.499 177.584 0.117 0.000 1.480 357 A CA 0.131 52.221 52.037 0.090 0.000 1.308 357 A CB -0.884 18.174 19.000 0.097 0.000 0.899 357 A HN 0.665 nan 8.150 nan 0.000 0.600 358 K N 0.491 120.938 120.400 0.079 0.000 2.419 358 K HA 0.006 4.326 4.320 0.000 0.000 0.282 358 K C -0.728 175.937 176.600 0.107 0.000 1.056 358 K CA -0.294 56.042 56.287 0.082 0.000 1.035 358 K CB 0.161 32.678 32.500 0.027 0.000 0.921 358 K HN 0.542 nan 8.250 nan 0.000 0.472 359 W N 6.635 127.931 121.300 -0.007 0.000 2.315 359 W HA 0.239 4.899 4.660 0.000 0.000 0.316 359 W C -1.916 174.593 176.519 -0.016 0.000 1.211 359 W CA -2.237 55.103 57.345 -0.010 0.000 1.201 359 W CB 0.969 30.432 29.460 0.005 0.000 1.184 359 W HN 0.555 nan 8.180 nan 0.000 0.544 360 P HA -0.083 nan 4.420 nan 0.000 0.248 360 P C 0.965 177.907 177.300 -0.597 0.000 1.553 360 P CA 0.866 63.550 63.100 -0.693 0.000 0.901 360 P CB -0.220 30.981 31.700 -0.832 0.000 1.816 361 T N 0.017 114.465 114.554 -0.178 0.000 2.544 361 T HA -0.246 4.104 4.350 0.000 0.000 0.264 361 T C 1.759 176.430 174.700 -0.048 0.000 1.096 361 T CA 1.558 63.696 62.100 0.064 0.000 1.181 361 T CB -0.305 68.660 68.868 0.162 0.000 0.864 361 T HN 0.180 nan 8.240 nan 0.000 0.415 362 K N 1.021 121.379 120.400 -0.070 0.000 2.090 362 K HA -0.130 4.190 4.320 0.000 0.000 0.218 362 K C 2.101 178.618 176.600 -0.138 0.000 1.055 362 K CA 1.185 57.421 56.287 -0.085 0.000 0.941 362 K CB -1.093 31.349 32.500 -0.097 0.000 0.722 362 K HN 0.183 nan 8.250 nan 0.000 0.458 363 L N 0.077 121.172 121.223 -0.214 0.000 1.991 363 L HA -0.241 4.099 4.340 0.000 0.000 0.221 363 L C 2.360 179.082 176.870 -0.247 0.000 1.079 363 L CA 2.533 57.219 54.840 -0.256 0.000 0.778 363 L CB -1.614 40.241 42.059 -0.341 0.000 0.893 363 L HN 0.277 nan 8.230 nan 0.000 0.437 364 V N -3.501 116.259 119.914 -0.257 0.000 2.825 364 V HA -0.069 4.051 4.120 0.000 0.000 0.246 364 V C 2.522 178.384 176.094 -0.387 0.000 1.068 364 V CA 1.072 63.182 62.300 -0.318 0.000 1.088 364 V CB -0.535 31.114 31.823 -0.290 0.000 0.733 364 V HN 0.358 nan 8.190 nan 0.000 0.468 365 K N 1.287 121.578 120.400 -0.181 0.000 2.128 365 K HA -0.345 3.975 4.320 0.000 0.000 0.220 365 K C 1.847 178.380 176.600 -0.111 0.000 1.049 365 K CA 2.762 59.018 56.287 -0.052 0.000 0.948 365 K CB -0.415 32.113 32.500 0.046 0.000 0.742 365 K HN 0.619 nan 8.250 nan 0.000 0.465 366 N N -0.099 118.518 118.700 -0.138 0.000 2.467 366 N HA -0.046 4.694 4.740 0.000 0.000 0.184 366 N C 1.372 176.770 175.510 -0.188 0.000 1.106 366 N CA 0.818 53.807 53.050 -0.101 0.000 0.892 366 N CB -0.207 38.247 38.487 -0.055 0.000 0.969 366 N HN 0.323 nan 8.380 nan 0.000 0.454 367 C N -0.014 119.059 119.300 -0.379 0.000 2.437 367 C HA 0.032 4.492 4.460 0.000 0.000 0.283 367 C C 2.300 177.065 174.990 -0.375 0.000 1.424 367 C CA 0.115 58.882 59.018 -0.418 0.000 1.782 367 C CB -1.692 25.717 27.740 -0.551 0.000 1.833 367 C HN 0.383 nan 8.230 nan 0.000 0.532 368 F N 0.504 120.392 119.950 -0.103 0.000 2.187 368 F HA -0.014 4.513 4.527 0.000 0.000 0.295 368 F C 2.223 177.951 175.800 -0.120 0.000 1.091 368 F CA 0.418 58.358 58.000 -0.101 0.000 1.308 368 F CB -0.534 38.501 39.000 0.059 0.000 1.030 368 F HN 0.055 nan 8.300 nan 0.000 0.487 369 L N 0.216 121.445 121.223 0.010 0.000 2.201 369 L HA -0.321 4.019 4.340 0.000 0.000 0.233 369 L C -0.671 175.807 176.870 -0.654 0.000 1.115 369 L CA 1.952 56.611 54.840 -0.302 0.000 0.840 369 L CB -2.406 39.423 42.059 -0.384 0.000 0.924 369 L HN 0.089 nan 8.230 nan 0.000 0.450 370 P HA -0.215 nan 4.420 nan 0.000 0.217 370 P C 1.809 178.939 177.300 -0.283 0.000 1.151 370 P CA 1.473 64.260 63.100 -0.521 0.000 0.849 370 P CB -0.088 31.440 31.700 -0.286 0.000 0.787 371 L N -1.236 119.859 121.223 -0.214 0.000 2.187 371 L HA -0.172 4.168 4.340 0.000 0.000 0.213 371 L C 2.617 179.495 176.870 0.013 0.000 1.100 371 L CA 1.193 55.926 54.840 -0.178 0.000 0.765 371 L CB -0.760 41.066 42.059 -0.389 0.000 0.904 371 L HN -0.070 nan 8.230 nan 0.000 0.437 372 R N 1.014 121.549 120.500 0.057 0.000 2.159 372 R HA -0.238 4.102 4.340 0.000 0.000 0.237 372 R C 2.000 178.287 176.300 -0.022 0.000 1.131 372 R CA 1.503 57.598 56.100 -0.009 0.000 0.982 372 R CB -0.200 29.973 30.300 -0.211 0.000 0.868 372 R HN 0.279 nan 8.270 nan 0.000 0.453 373 E N -1.116 119.031 120.200 -0.089 0.000 2.285 373 E HA -0.102 4.248 4.350 0.000 0.000 0.194 373 E C 0.866 177.390 176.600 -0.127 0.000 0.997 373 E CA 1.216 57.537 56.400 -0.133 0.000 0.845 373 E CB -0.062 29.513 29.700 -0.209 0.000 0.782 373 E HN 0.641 nan 8.360 nan 0.000 0.491 374 Y N -1.753 118.576 120.300 0.048 0.000 2.522 374 Y HA 0.269 4.819 4.550 0.000 0.000 0.277 374 Y C 0.694 176.894 175.900 0.500 0.000 1.104 374 Y CA -0.258 57.931 58.100 0.149 0.000 1.260 374 Y CB 0.530 39.007 38.460 0.029 0.000 1.151 374 Y HN -0.115 nan 8.280 nan 0.000 0.539 375 F N -0.420 119.690 119.950 0.265 0.000 2.746 375 F HA 0.398 4.925 4.527 0.000 0.000 0.378 375 F C 0.058 175.921 175.800 0.106 0.000 1.165 375 F CA -1.680 56.416 58.000 0.161 0.000 1.089 375 F CB 0.853 39.939 39.000 0.144 0.000 1.439 375 F HN -0.508 nan 8.300 nan 0.000 0.516 376 K N 0.707 121.256 120.400 0.249 0.000 2.249 376 K HA 0.157 4.478 4.320 0.000 0.000 0.280 376 K C -1.597 174.870 176.600 -0.221 0.000 1.033 376 K CA -0.296 55.986 56.287 -0.007 0.000 0.946 376 K CB 0.831 33.275 32.500 -0.093 0.000 1.005 376 K HN 0.460 nan 8.250 nan 0.000 0.469 377 Y N 4.603 124.726 120.300 -0.295 0.000 2.330 377 Y HA 0.326 4.876 4.550 0.000 0.000 0.336 377 Y C -1.504 174.254 175.900 -0.237 0.000 1.036 377 Y CA -0.956 56.941 58.100 -0.339 0.000 1.125 377 Y CB 0.637 38.977 38.460 -0.200 0.000 1.194 377 Y HN 0.431 nan 8.280 nan 0.000 0.469 378 F N 4.756 124.277 119.950 -0.715 0.000 2.388 378 F HA 0.245 4.773 4.527 0.000 0.000 0.358 378 F C 0.480 175.784 175.800 -0.826 0.000 1.122 378 F CA -1.289 56.364 58.000 -0.579 0.000 1.056 378 F CB 1.249 40.097 39.000 -0.253 0.000 1.155 378 F HN 0.597 nan 8.300 nan 0.000 0.461 379 S N 1.976 117.446 115.700 -0.382 0.000 2.714 379 S HA 0.016 4.486 4.470 0.000 0.000 0.318 379 S C 0.399 174.935 174.600 -0.107 0.000 1.219 379 S CA -0.749 57.316 58.200 -0.226 0.000 1.175 379 S CB -0.243 62.933 63.200 -0.040 0.000 0.961 379 S HN 0.606 nan 8.310 nan 0.000 0.518 380 T N 0.000 114.514 114.554 -0.067 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 380 T CB 0.000 68.895 68.868 0.045 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658