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 2dzb_1_A DATA FIRST_RESID 14 DATA SEQUENCE VRTLWLRDRA LDLDRVRLLG VLNLTPXXXX XXXXXXXXXR ALERAREMVA DATA SEQUENCE EGADILDLGA ESXXXXXXXX XXEEEKRRLL PVLEAVLSLG VPVSVDTRKP DATA SEQUENCE EVAEEALKLG AHLLNDVTGL RDERMVALAA RHGVAAVVMH MPVPDPATMM DATA SEQUENCE AHARYRDVVA EVKAFLEAQA RRALSAGVPQ VVLDPGFGFG KLLEHNLALL DATA SEQUENCE RRLDEIVALG HPVLVGLSRK RTIGELSGVE DPAQRVHGSV AAHLFAVMKG DATA SEQUENCE VRLLRVHDVR AHREALGVWE ALYG 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.107 176.094 0.022 0.000 1.182 14 V CA 0.000 62.312 62.300 0.019 0.000 1.235 14 V CB 0.000 31.831 31.823 0.014 0.000 1.184 15 R N 2.917 123.432 120.500 0.024 0.000 2.543 15 R HA 0.661 5.000 4.340 -0.002 0.000 0.277 15 R C 0.189 176.512 176.300 0.039 0.000 1.074 15 R CA 1.420 57.537 56.100 0.028 0.000 1.076 15 R CB 0.975 31.291 30.300 0.028 0.000 0.993 15 R HN 0.913 nan 8.270 nan 0.000 0.459 16 T N 0.571 115.156 114.554 0.051 0.000 2.883 16 T HA 0.571 4.920 4.350 -0.002 0.000 0.296 16 T C -1.410 173.346 174.700 0.093 0.000 1.117 16 T CA -0.993 61.149 62.100 0.070 0.000 1.006 16 T CB 1.313 70.234 68.868 0.089 0.000 1.191 16 T HN 0.308 nan 8.240 nan 0.000 0.508 17 L N 1.945 123.230 121.223 0.102 0.000 2.349 17 L HA 0.539 4.878 4.340 -0.002 0.000 0.278 17 L C -0.675 176.303 176.870 0.180 0.000 0.996 17 L CA -0.921 53.992 54.840 0.122 0.000 0.825 17 L CB 1.461 43.558 42.059 0.064 0.000 1.243 17 L HN 0.895 nan 8.230 nan 0.000 0.412 18 W N 7.687 129.000 121.300 0.021 0.000 2.303 18 W HA 0.325 4.984 4.660 -0.001 0.000 0.318 18 W C -1.250 175.292 176.519 0.038 0.000 1.362 18 W CA -0.560 56.801 57.345 0.027 0.000 1.234 18 W CB 0.978 30.455 29.460 0.027 0.000 1.248 18 W HN 0.500 nan 8.180 nan 0.000 0.546 19 L N 8.825 129.644 121.223 -0.672 0.000 2.732 19 L HA 0.178 4.517 4.340 -0.002 0.000 0.246 19 L C 1.268 177.715 176.870 -0.704 0.000 1.407 19 L CA -0.345 54.185 54.840 -0.516 0.000 0.861 19 L CB 0.329 42.223 42.059 -0.275 0.000 1.161 19 L HN 0.751 nan 8.230 nan 0.000 0.510 20 R N 1.151 121.014 120.500 -1.061 0.000 1.732 20 R HA -0.298 4.041 4.340 -0.002 0.000 0.091 20 R C 0.531 176.479 176.300 -0.587 0.000 0.933 20 R CA 2.707 58.447 56.100 -0.600 0.000 1.938 20 R CB -0.773 29.373 30.300 -0.258 0.000 0.530 20 R HN 0.763 nan 8.270 nan 0.000 0.704 21 D N -0.263 119.793 120.400 -0.574 0.000 2.527 21 D HA 0.142 4.781 4.640 -0.002 0.000 0.224 21 D C 0.205 176.328 176.300 -0.296 0.000 1.217 21 D CA -0.287 53.539 54.000 -0.290 0.000 0.819 21 D CB 0.298 41.054 40.800 -0.074 0.000 1.061 21 D HN 0.473 nan 8.370 nan 0.000 0.515 22 R N -0.324 119.844 120.500 -0.554 0.000 2.752 22 R HA 0.823 5.162 4.340 -0.002 0.000 0.271 22 R C -1.737 174.428 176.300 -0.224 0.000 1.026 22 R CA -0.997 54.961 56.100 -0.238 0.000 0.901 22 R CB 0.677 30.898 30.300 -0.132 0.000 1.243 22 R HN -0.048 nan 8.270 nan 0.000 0.463 23 A N 1.274 124.117 122.820 0.040 0.000 2.318 23 A HA 0.598 4.917 4.320 -0.002 0.000 0.324 23 A C -1.225 176.387 177.584 0.046 0.000 1.170 23 A CA -0.781 51.336 52.037 0.133 0.000 0.810 23 A CB 1.205 20.345 19.000 0.233 0.000 1.198 23 A HN 0.538 nan 8.150 nan 0.000 0.484 24 L N 2.188 123.431 121.223 0.033 0.000 2.282 24 L HA 0.375 4.714 4.340 -0.002 0.000 0.288 24 L C -0.238 176.650 176.870 0.029 0.000 1.033 24 L CA -0.246 54.600 54.840 0.009 0.000 0.807 24 L CB 1.162 43.209 42.059 -0.019 0.000 1.209 24 L HN 0.691 nan 8.230 nan 0.000 0.423 25 D N 4.328 124.742 120.400 0.024 0.000 2.425 25 D HA 0.070 4.709 4.640 -0.002 0.000 0.247 25 D C 0.455 176.770 176.300 0.026 0.000 1.147 25 D CA 0.293 54.310 54.000 0.028 0.000 0.879 25 D CB 1.014 41.828 40.800 0.024 0.000 1.179 25 D HN 0.598 nan 8.370 nan 0.000 0.456 26 L N 3.207 124.448 121.223 0.031 0.000 2.791 26 L HA 0.039 4.378 4.340 -0.002 0.000 0.239 26 L C 1.643 178.533 176.870 0.035 0.000 1.203 26 L CA -0.284 54.574 54.840 0.031 0.000 1.002 26 L CB 0.026 42.105 42.059 0.033 0.000 1.295 26 L HN 0.368 nan 8.230 nan 0.000 0.504 27 D N 1.265 121.686 120.400 0.034 0.000 2.310 27 D HA -0.141 4.498 4.640 -0.002 0.000 0.212 27 D C 0.808 177.136 176.300 0.046 0.000 0.965 27 D CA 0.490 54.513 54.000 0.038 0.000 0.879 27 D CB 0.221 41.040 40.800 0.032 0.000 0.921 27 D HN 0.439 nan 8.370 nan 0.000 0.510 28 R N -0.541 119.985 120.500 0.042 0.000 2.837 28 R HA 0.557 4.896 4.340 -0.002 0.000 0.271 28 R C -0.817 175.507 176.300 0.041 0.000 0.993 28 R CA -1.038 55.092 56.100 0.051 0.000 0.931 28 R CB 1.408 31.737 30.300 0.047 0.000 1.206 28 R HN -0.216 nan 8.270 nan 0.000 0.474 29 V N 2.650 122.593 119.914 0.047 0.000 2.617 29 V HA 0.076 4.195 4.120 -0.002 0.000 0.304 29 V C 0.342 176.440 176.094 0.006 0.000 1.040 29 V CA 0.226 62.541 62.300 0.024 0.000 1.149 29 V CB 0.099 31.938 31.823 0.027 0.000 0.914 29 V HN 0.576 nan 8.190 nan 0.000 0.487 30 R N 4.757 125.248 120.500 -0.015 0.000 2.664 30 R HA 0.661 5.000 4.340 -0.002 0.000 0.286 30 R C -0.881 175.382 176.300 -0.062 0.000 0.967 30 R CA -0.761 55.322 56.100 -0.030 0.000 0.933 30 R CB 1.630 31.914 30.300 -0.026 0.000 1.146 30 R HN 0.576 nan 8.270 nan 0.000 0.468 31 L N 3.161 124.343 121.223 -0.069 0.000 2.322 31 L HA 0.470 4.809 4.340 -0.002 0.000 0.281 31 L C -0.510 176.297 176.870 -0.104 0.000 1.014 31 L CA -1.115 53.660 54.840 -0.108 0.000 0.815 31 L CB 1.275 43.275 42.059 -0.098 0.000 1.247 31 L HN 0.180 nan 8.230 nan 0.000 0.421 32 L N 3.051 124.198 121.223 -0.127 0.000 2.264 32 L HA 0.450 4.789 4.340 -0.002 0.000 0.287 32 L C 0.712 177.502 176.870 -0.134 0.000 1.039 32 L CA 0.170 54.943 54.840 -0.111 0.000 0.829 32 L CB 1.228 43.229 42.059 -0.097 0.000 1.211 32 L HN 0.609 nan 8.230 nan 0.000 0.427 33 G N 3.248 111.979 108.800 -0.115 0.000 2.364 33 G HA2 0.435 4.394 3.960 -0.002 0.000 0.267 33 G HA3 0.435 4.394 3.960 -0.002 0.000 0.267 33 G C -0.244 174.571 174.900 -0.141 0.000 1.233 33 G CA -0.359 44.667 45.100 -0.124 0.000 0.885 33 G HN 0.303 nan 8.290 nan 0.000 0.490 34 V N 3.492 123.268 119.914 -0.230 0.000 2.530 34 V HA 0.262 4.381 4.120 -0.002 0.000 0.282 34 V C 0.430 176.445 176.094 -0.133 0.000 1.048 34 V CA -0.296 61.852 62.300 -0.254 0.000 0.997 34 V CB 1.338 32.807 31.823 -0.590 0.000 0.987 34 V HN 0.623 nan 8.190 nan 0.000 0.477 35 L N 5.303 126.488 121.223 -0.063 0.000 2.401 35 L HA 0.533 4.873 4.340 -0.002 0.000 0.263 35 L C -0.325 176.553 176.870 0.013 0.000 1.004 35 L CA -0.377 54.457 54.840 -0.011 0.000 0.881 35 L CB 0.990 43.042 42.059 -0.013 0.000 1.219 35 L HN 0.667 nan 8.230 nan 0.000 0.441 36 N N 4.575 123.305 118.700 0.050 0.000 2.422 36 N HA 0.289 5.028 4.740 -0.002 0.000 0.264 36 N C -0.343 175.195 175.510 0.046 0.000 1.063 36 N CA -0.140 52.948 53.050 0.063 0.000 0.959 36 N CB 1.058 39.613 38.487 0.114 0.000 1.087 36 N HN 0.675 nan 8.380 nan 0.000 0.483 37 L N 2.609 123.852 121.223 0.034 0.000 3.073 37 L HA 0.287 4.626 4.340 -0.002 0.000 0.242 37 L C -0.086 176.799 176.870 0.025 0.000 1.317 37 L CA -0.167 54.688 54.840 0.025 0.000 1.081 37 L CB 0.067 42.136 42.059 0.017 0.000 1.456 37 L HN 0.404 nan 8.230 nan 0.000 0.525 38 T N -0.506 114.066 114.554 0.030 0.000 2.855 38 T HA 0.496 4.845 4.350 -0.002 0.000 0.281 38 T C -1.769 172.944 174.700 0.022 0.000 1.007 38 T CA -0.971 61.145 62.100 0.027 0.000 1.009 38 T CB 1.870 70.758 68.868 0.033 0.000 0.983 38 T HN 0.044 nan 8.240 nan 0.000 0.455 54 A N 2.437 125.259 122.820 0.005 0.000 2.248 54 A HA -0.034 4.285 4.320 -0.002 0.000 0.210 54 A C 1.640 179.226 177.584 0.002 0.000 1.174 54 A CA 0.687 52.727 52.037 0.005 0.000 0.750 54 A CB -0.350 18.654 19.000 0.007 0.000 0.780 54 A HN 0.645 nan 8.150 nan 0.000 0.478 55 L N -0.780 120.444 121.223 0.001 0.000 2.127 55 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 55 L C 2.394 179.263 176.870 -0.001 0.000 1.089 55 L CA 2.171 57.011 54.840 -0.001 0.000 0.757 55 L CB -0.077 41.981 42.059 -0.000 0.000 0.899 55 L HN 0.511 nan 8.230 nan 0.000 0.434 56 E N 0.056 120.257 120.200 0.001 0.000 2.072 56 E HA -0.269 4.080 4.350 -0.002 0.000 0.190 56 E C 2.187 178.789 176.600 0.003 0.000 0.982 56 E CA 1.038 57.440 56.400 0.002 0.000 0.803 56 E CB -0.106 29.596 29.700 0.003 0.000 0.755 56 E HN 0.224 nan 8.360 nan 0.000 0.453 57 R N 0.326 120.829 120.500 0.004 0.000 2.148 57 R HA 0.088 4.427 4.340 -0.002 0.000 0.227 57 R C 1.862 178.162 176.300 0.001 0.000 1.103 57 R CA 1.542 57.646 56.100 0.006 0.000 0.983 57 R CB -0.809 29.498 30.300 0.011 0.000 0.874 57 R HN 0.201 nan 8.270 nan 0.000 0.451 58 A N 0.343 123.162 122.820 -0.003 0.000 1.929 58 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 58 A C 2.133 179.710 177.584 -0.011 0.000 1.176 58 A CA 1.156 53.187 52.037 -0.010 0.000 0.628 58 A CB -0.333 18.660 19.000 -0.010 0.000 0.816 58 A HN 0.347 nan 8.150 nan 0.000 0.444 59 R N -0.513 119.982 120.500 -0.007 0.000 2.092 59 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 59 R C 2.264 178.561 176.300 -0.005 0.000 1.119 59 R CA 1.477 57.573 56.100 -0.007 0.000 0.970 59 R CB -0.223 30.074 30.300 -0.004 0.000 0.864 59 R HN 0.810 nan 8.270 nan 0.000 0.440 60 E N 0.838 121.037 120.200 -0.001 0.000 2.047 60 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 60 E C 1.989 178.589 176.600 0.001 0.000 0.987 60 E CA 0.989 57.390 56.400 0.002 0.000 0.799 60 E CB 0.062 29.765 29.700 0.006 0.000 0.752 60 E HN 0.231 nan 8.360 nan 0.000 0.449 61 M N 0.367 119.965 119.600 -0.003 0.000 2.159 61 M HA -0.158 4.321 4.480 -0.002 0.000 0.263 61 M C 2.335 178.628 176.300 -0.013 0.000 1.063 61 M CA 1.050 56.345 55.300 -0.008 0.000 1.110 61 M CB -0.068 32.522 32.600 -0.017 0.000 1.374 61 M HN 0.113 nan 8.290 nan 0.000 0.411 62 V N 0.436 120.340 119.914 -0.017 0.000 2.295 62 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 62 V C 2.640 178.726 176.094 -0.012 0.000 1.049 62 V CA 2.013 64.301 62.300 -0.021 0.000 1.024 62 V CB -1.251 30.557 31.823 -0.025 0.000 0.648 62 V HN 0.525 nan 8.190 nan 0.000 0.447 63 A N -0.571 122.245 122.820 -0.007 0.000 1.978 63 A HA -0.257 4.062 4.320 -0.002 0.000 0.220 63 A C 2.113 179.699 177.584 0.003 0.000 1.170 63 A CA 1.909 53.945 52.037 -0.001 0.000 0.636 63 A CB -0.465 18.535 19.000 0.001 0.000 0.810 63 A HN 0.652 nan 8.150 nan 0.000 0.448 64 E N -2.054 118.149 120.200 0.005 0.000 2.435 64 E HA 0.216 4.565 4.350 -0.002 0.000 0.195 64 E C 1.113 177.722 176.600 0.014 0.000 1.029 64 E CA 0.352 56.759 56.400 0.013 0.000 0.865 64 E CB -0.022 29.689 29.700 0.017 0.000 0.833 64 E HN 0.759 nan 8.360 nan 0.000 0.510 65 G N 0.736 109.538 108.800 0.004 0.000 2.175 65 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.182 65 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.182 65 G C 0.280 175.174 174.900 -0.010 0.000 1.003 65 G CA -0.207 44.895 45.100 0.002 0.000 0.666 65 G HN 0.388 nan 8.290 nan 0.000 0.506 66 A N 0.393 123.200 122.820 -0.021 0.000 2.511 66 A HA 0.519 4.838 4.320 -0.002 0.000 0.242 66 A C 1.126 178.682 177.584 -0.047 0.000 1.069 66 A CA 0.959 52.973 52.037 -0.039 0.000 0.763 66 A CB 0.271 19.243 19.000 -0.046 0.000 1.001 66 A HN 0.248 nan 8.150 nan 0.000 0.498 67 D N 1.143 121.510 120.400 -0.056 0.000 2.277 67 D HA 0.151 4.791 4.640 -0.002 0.000 0.209 67 D C 0.206 176.455 176.300 -0.085 0.000 0.970 67 D CA 1.264 55.227 54.000 -0.062 0.000 0.874 67 D CB 0.266 41.034 40.800 -0.054 0.000 0.982 67 D HN 0.575 nan 8.370 nan 0.000 0.504 68 I N 0.920 121.438 120.570 -0.085 0.000 2.769 68 I HA 0.246 4.415 4.170 -0.002 0.000 0.298 68 I C -0.899 175.168 176.117 -0.082 0.000 1.128 68 I CA -0.733 60.509 61.300 -0.096 0.000 1.031 68 I CB 2.972 40.920 38.000 -0.087 0.000 1.235 68 I HN -0.320 nan 8.210 nan 0.000 0.423 69 L N 3.801 124.978 121.223 -0.076 0.000 2.280 69 L HA 0.402 4.741 4.340 -0.002 0.000 0.287 69 L C -0.833 176.007 176.870 -0.050 0.000 1.023 69 L CA -0.395 54.408 54.840 -0.061 0.000 0.819 69 L CB 1.253 43.283 42.059 -0.049 0.000 1.212 69 L HN 0.510 nan 8.230 nan 0.000 0.420 70 D N 3.760 124.125 120.400 -0.058 0.000 2.396 70 D HA 0.474 5.113 4.640 -0.002 0.000 0.225 70 D C -0.953 175.325 176.300 -0.037 0.000 1.121 70 D CA -0.197 53.775 54.000 -0.048 0.000 0.853 70 D CB 0.921 41.684 40.800 -0.062 0.000 1.043 70 D HN 0.142 nan 8.370 nan 0.000 0.500 71 L N 3.176 124.387 121.223 -0.020 0.000 2.317 71 L HA 0.814 5.153 4.340 -0.002 0.000 0.281 71 L C 0.600 177.469 176.870 -0.002 0.000 1.024 71 L CA -0.344 54.490 54.840 -0.010 0.000 0.810 71 L CB 2.142 44.197 42.059 -0.007 0.000 1.240 71 L HN 0.513 nan 8.230 nan 0.000 0.427 72 G N 1.130 109.935 108.800 0.008 0.000 2.760 72 G HA2 0.564 4.523 3.960 -0.002 0.000 0.296 72 G HA3 0.564 4.523 3.960 -0.002 0.000 0.296 72 G C -0.506 174.408 174.900 0.024 0.000 1.427 72 G CA 0.094 45.204 45.100 0.017 0.000 1.109 72 G HN 0.710 nan 8.290 nan 0.000 0.553 73 A N 1.693 124.525 122.820 0.020 0.000 2.430 73 A HA 0.479 4.799 4.320 -0.002 0.000 0.243 73 A C 0.900 178.500 177.584 0.027 0.000 1.254 73 A CA 0.152 52.202 52.037 0.022 0.000 0.914 73 A CB -0.212 18.797 19.000 0.015 0.000 0.998 73 A HN 0.764 nan 8.150 nan 0.000 0.515 74 E N -0.250 119.970 120.200 0.033 0.000 2.391 74 E HA 0.539 4.889 4.350 -0.002 0.000 0.255 74 E C -0.010 176.620 176.600 0.051 0.000 1.187 74 E CA -0.255 56.169 56.400 0.041 0.000 0.941 74 E CB 0.415 30.143 29.700 0.046 0.000 1.010 74 E HN 0.024 nan 8.360 nan 0.000 0.458 87 E N 1.594 121.797 120.200 0.005 0.000 2.299 87 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 87 E C 1.333 177.936 176.600 0.006 0.000 0.998 87 E CA 1.336 57.740 56.400 0.006 0.000 0.851 87 E CB 0.295 29.999 29.700 0.007 0.000 0.795 87 E HN 0.536 nan 8.360 nan 0.000 0.492 88 E N 0.295 120.499 120.200 0.007 0.000 2.077 88 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 88 E C 1.715 178.317 176.600 0.003 0.000 0.989 88 E CA 1.150 57.553 56.400 0.007 0.000 0.800 88 E CB 0.107 29.812 29.700 0.007 0.000 0.746 88 E HN 0.174 nan 8.360 nan 0.000 0.452 89 K N 0.139 120.539 120.400 0.001 0.000 2.002 89 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 89 K C 2.280 178.880 176.600 -0.001 0.000 1.048 89 K CA 1.159 57.445 56.287 -0.001 0.000 0.930 89 K CB -0.165 32.334 32.500 -0.002 0.000 0.714 89 K HN -0.109 nan 8.250 nan 0.000 0.438 90 R N 1.358 121.859 120.500 0.001 0.000 2.103 90 R HA -0.128 4.211 4.340 -0.002 0.000 0.242 90 R C 2.097 178.399 176.300 0.002 0.000 1.142 90 R CA 1.714 57.815 56.100 0.002 0.000 0.960 90 R CB -0.118 30.184 30.300 0.003 0.000 0.858 90 R HN 0.172 nan 8.270 nan 0.000 0.439 91 R N -1.131 119.371 120.500 0.004 0.000 2.080 91 R HA 0.008 4.347 4.340 -0.002 0.000 0.222 91 R C 2.096 178.399 176.300 0.004 0.000 1.107 91 R CA 1.130 57.233 56.100 0.005 0.000 0.980 91 R CB -0.419 29.885 30.300 0.008 0.000 0.879 91 R HN 0.148 nan 8.270 nan 0.000 0.439 92 L N 0.827 122.052 121.223 0.002 0.000 2.062 92 L HA 0.005 4.344 4.340 -0.002 0.000 0.202 92 L C 1.959 178.827 176.870 -0.005 0.000 1.079 92 L CA 1.379 56.218 54.840 -0.001 0.000 0.755 92 L CB -0.516 41.542 42.059 -0.002 0.000 0.913 92 L HN 0.068 nan 8.230 nan 0.000 0.445 93 L N -0.028 121.190 121.223 -0.008 0.000 2.010 93 L HA -0.252 4.087 4.340 -0.002 0.000 0.219 93 L C -0.050 176.815 176.870 -0.009 0.000 1.077 93 L CA 2.021 56.855 54.840 -0.011 0.000 0.773 93 L CB -2.355 39.697 42.059 -0.012 0.000 0.892 93 L HN 0.279 nan 8.230 nan 0.000 0.436 94 P HA -0.142 nan 4.420 nan 0.000 0.215 94 P C 1.922 179.220 177.300 -0.003 0.000 1.153 94 P CA 1.241 64.338 63.100 -0.004 0.000 0.853 94 P CB 0.049 31.748 31.700 -0.002 0.000 0.788 95 V N -0.619 119.294 119.914 -0.002 0.000 2.379 95 V HA -0.185 3.934 4.120 -0.002 0.000 0.245 95 V C 2.377 178.470 176.094 -0.003 0.000 1.044 95 V CA 1.357 63.656 62.300 -0.001 0.000 1.036 95 V CB -1.318 30.506 31.823 0.001 0.000 0.664 95 V HN 0.045 nan 8.190 nan 0.000 0.453 96 L N 0.686 121.906 121.223 -0.005 0.000 2.043 96 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 96 L C 2.406 179.273 176.870 -0.006 0.000 1.075 96 L CA 2.424 57.260 54.840 -0.006 0.000 0.752 96 L CB -0.733 41.318 42.059 -0.014 0.000 0.891 96 L HN 0.488 nan 8.230 nan 0.000 0.432 97 E N -0.903 119.292 120.200 -0.008 0.000 2.106 97 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 97 E C 2.063 178.661 176.600 -0.003 0.000 0.984 97 E CA 1.021 57.416 56.400 -0.008 0.000 0.806 97 E CB -0.136 29.559 29.700 -0.009 0.000 0.750 97 E HN 0.632 nan 8.360 nan 0.000 0.458 98 A N 0.380 123.199 122.820 -0.002 0.000 1.873 98 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 98 A C 2.363 179.948 177.584 0.000 0.000 1.186 98 A CA 1.253 53.290 52.037 -0.001 0.000 0.616 98 A CB -0.544 18.455 19.000 -0.001 0.000 0.823 98 A HN 0.214 nan 8.150 nan 0.000 0.442 99 V N 0.219 120.134 119.914 0.001 0.000 2.515 99 V HA -0.218 3.901 4.120 -0.002 0.000 0.250 99 V C 2.474 178.571 176.094 0.006 0.000 1.058 99 V CA 1.657 63.958 62.300 0.000 0.000 1.064 99 V CB -0.766 31.056 31.823 -0.002 0.000 0.675 99 V HN 0.551 nan 8.190 nan 0.000 0.461 100 L N 1.016 122.249 121.223 0.016 0.000 2.187 100 L HA -0.162 4.177 4.340 -0.002 0.000 0.213 100 L C 2.585 179.472 176.870 0.027 0.000 1.100 100 L CA 1.686 56.549 54.840 0.038 0.000 0.765 100 L CB -0.621 41.458 42.059 0.034 0.000 0.904 100 L HN 0.574 nan 8.230 nan 0.000 0.437 101 S N -0.589 115.118 115.700 0.012 0.000 2.507 101 S HA -0.099 4.370 4.470 -0.002 0.000 0.235 101 S C 1.650 176.251 174.600 0.002 0.000 0.988 101 S CA 0.521 58.725 58.200 0.007 0.000 0.944 101 S CB -0.328 62.874 63.200 0.003 0.000 0.762 101 S HN 0.258 nan 8.310 nan 0.000 0.526 102 L N 1.415 122.636 121.223 -0.003 0.000 2.465 102 L HA 0.307 4.646 4.340 -0.002 0.000 0.224 102 L C 2.171 179.029 176.870 -0.020 0.000 1.145 102 L CA 1.057 55.890 54.840 -0.012 0.000 0.834 102 L CB -1.156 40.892 42.059 -0.018 0.000 0.944 102 L HN 0.560 nan 8.230 nan 0.000 0.451 103 G N -1.266 107.525 108.800 -0.015 0.000 2.179 103 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 103 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 103 G C 0.385 175.236 174.900 -0.081 0.000 0.977 103 G CA 0.223 45.307 45.100 -0.027 0.000 0.641 103 G HN 0.158 nan 8.290 nan 0.000 0.533 104 V N 1.719 121.573 119.914 -0.099 0.000 2.567 104 V HA 0.473 4.592 4.120 -0.002 0.000 0.289 104 V C -1.501 174.412 176.094 -0.302 0.000 1.049 104 V CA -1.545 60.658 62.300 -0.161 0.000 0.969 104 V CB 1.508 33.267 31.823 -0.107 0.000 0.995 104 V HN 0.088 nan 8.190 nan 0.000 0.471 105 P HA 0.134 nan 4.420 nan 0.000 0.265 105 P C -0.926 176.188 177.300 -0.309 0.000 1.193 105 P CA 0.181 62.842 63.100 -0.732 0.000 0.765 105 P CB 0.443 31.858 31.700 -0.476 0.000 0.823 106 V N 2.867 122.737 119.914 -0.073 0.000 2.448 106 V HA 0.407 4.526 4.120 -0.002 0.000 0.295 106 V C 0.179 176.314 176.094 0.068 0.000 1.025 106 V CA -0.406 61.927 62.300 0.053 0.000 0.859 106 V CB 1.785 33.672 31.823 0.106 0.000 0.988 106 V HN 0.500 nan 8.190 nan 0.000 0.431 107 S N 3.588 119.293 115.700 0.008 0.000 2.489 107 S HA 0.650 5.119 4.470 -0.002 0.000 0.291 107 S C -0.822 173.775 174.600 -0.005 0.000 1.151 107 S CA -0.482 57.718 58.200 0.001 0.000 1.082 107 S CB 1.642 64.831 63.200 -0.017 0.000 1.019 107 S HN 0.736 nan 8.310 nan 0.000 0.492 108 V N 4.671 124.580 119.914 -0.008 0.000 2.357 108 V HA 0.425 4.544 4.120 -0.002 0.000 0.284 108 V C -0.728 175.360 176.094 -0.010 0.000 1.018 108 V CA -0.695 61.598 62.300 -0.012 0.000 0.841 108 V CB 1.473 33.284 31.823 -0.021 0.000 0.991 108 V HN 0.976 nan 8.190 nan 0.000 0.437 109 D N 4.985 125.382 120.400 -0.005 0.000 2.441 109 D HA 0.369 5.008 4.640 -0.002 0.000 0.221 109 D C -0.367 175.935 176.300 0.004 0.000 1.156 109 D CA 0.483 54.482 54.000 -0.001 0.000 0.896 109 D CB 0.884 41.690 40.800 0.009 0.000 1.028 109 D HN 0.709 nan 8.370 nan 0.000 0.509 110 T N 1.907 116.460 114.554 -0.001 0.000 2.932 110 T HA 0.317 4.666 4.350 -0.002 0.000 0.318 110 T C 0.634 175.333 174.700 -0.002 0.000 1.265 110 T CA -0.696 61.405 62.100 0.002 0.000 1.036 110 T CB 1.088 69.956 68.868 -0.001 0.000 1.209 110 T HN 0.473 nan 8.240 nan 0.000 0.484 111 R N 1.837 122.339 120.500 0.003 0.000 2.335 111 R HA 0.401 4.740 4.340 -0.002 0.000 0.210 111 R C -0.043 176.259 176.300 0.003 0.000 0.892 111 R CA -0.379 55.721 56.100 0.000 0.000 1.048 111 R CB 0.279 30.580 30.300 0.002 0.000 1.067 111 R HN 0.248 nan 8.270 nan 0.000 0.524 112 K N 2.091 122.494 120.400 0.004 0.000 2.248 112 K HA 0.221 4.540 4.320 -0.002 0.000 0.281 112 K C -2.160 174.443 176.600 0.005 0.000 1.054 112 K CA -2.216 54.074 56.287 0.005 0.000 0.903 112 K CB 1.835 34.339 32.500 0.006 0.000 1.077 112 K HN -0.174 nan 8.250 nan 0.000 0.474 113 P HA -0.200 nan 4.420 nan 0.000 0.216 113 P C 0.269 177.576 177.300 0.012 0.000 1.150 113 P CA 1.253 64.361 63.100 0.012 0.000 0.837 113 P CB 0.325 32.034 31.700 0.014 0.000 0.786 114 E N -0.888 119.318 120.200 0.009 0.000 2.153 114 E HA -0.116 4.234 4.350 -0.002 0.000 0.194 114 E C 1.911 178.512 176.600 0.002 0.000 0.988 114 E CA 0.910 57.315 56.400 0.008 0.000 0.811 114 E CB -1.186 28.518 29.700 0.007 0.000 0.746 114 E HN 0.112 nan 8.360 nan 0.000 0.466 115 V N 0.846 120.759 119.914 -0.001 0.000 2.302 115 V HA -0.157 3.962 4.120 -0.002 0.000 0.243 115 V C 2.245 178.328 176.094 -0.020 0.000 1.036 115 V CA 1.529 63.824 62.300 -0.008 0.000 1.020 115 V CB -0.928 30.892 31.823 -0.005 0.000 0.657 115 V HN 0.352 nan 8.190 nan 0.000 0.453 116 A N 0.360 123.170 122.820 -0.016 0.000 1.892 116 A HA -0.342 3.977 4.320 -0.002 0.000 0.218 116 A C 2.163 179.713 177.584 -0.056 0.000 1.188 116 A CA 2.519 54.538 52.037 -0.030 0.000 0.631 116 A CB -0.675 18.319 19.000 -0.009 0.000 0.822 116 A HN 0.610 nan 8.150 nan 0.000 0.447 117 E N 0.047 120.236 120.200 -0.019 0.000 2.048 117 E HA -0.235 4.114 4.350 -0.002 0.000 0.202 117 E C 1.885 178.448 176.600 -0.060 0.000 1.021 117 E CA 2.008 58.407 56.400 -0.002 0.000 0.825 117 E CB -0.230 29.496 29.700 0.043 0.000 0.756 117 E HN 0.568 nan 8.360 nan 0.000 0.454 118 E N -0.100 120.076 120.200 -0.040 0.000 2.150 118 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 118 E C 1.945 178.500 176.600 -0.076 0.000 0.985 118 E CA 1.003 57.376 56.400 -0.046 0.000 0.814 118 E CB -0.430 29.255 29.700 -0.024 0.000 0.752 118 E HN 0.414 nan 8.360 nan 0.000 0.466 119 A N 1.252 124.020 122.820 -0.086 0.000 1.873 119 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 119 A C 2.353 179.844 177.584 -0.155 0.000 1.186 119 A CA 0.922 52.903 52.037 -0.094 0.000 0.616 119 A CB -0.614 18.343 19.000 -0.073 0.000 0.823 119 A HN 0.173 nan 8.150 nan 0.000 0.442 120 L N -0.826 120.248 121.223 -0.248 0.000 2.093 120 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 120 L C 2.501 179.147 176.870 -0.373 0.000 1.085 120 L CA 1.411 56.009 54.840 -0.404 0.000 0.755 120 L CB -0.541 41.056 42.059 -0.771 0.000 0.904 120 L HN 0.363 nan 8.230 nan 0.000 0.435 121 K N 0.417 120.645 120.400 -0.286 0.000 2.113 121 K HA -0.177 4.143 4.320 -0.002 0.000 0.208 121 K C 2.047 178.593 176.600 -0.090 0.000 1.047 121 K CA 1.279 57.494 56.287 -0.120 0.000 0.928 121 K CB -0.183 32.290 32.500 -0.044 0.000 0.716 121 K HN 0.274 nan 8.250 nan 0.000 0.446 122 L N -1.139 120.025 121.223 -0.099 0.000 2.313 122 L HA -0.023 4.316 4.340 -0.002 0.000 0.214 122 L C 1.305 178.116 176.870 -0.099 0.000 1.119 122 L CA 0.870 55.664 54.840 -0.076 0.000 0.809 122 L CB 0.199 42.223 42.059 -0.059 0.000 0.933 122 L HN 0.516 nan 8.230 nan 0.000 0.449 123 G N -1.199 107.507 108.800 -0.157 0.000 2.321 123 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.174 123 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.174 123 G C 0.300 174.969 174.900 -0.385 0.000 1.008 123 G CA -0.300 44.657 45.100 -0.238 0.000 0.739 123 G HN 0.347 nan 8.290 nan 0.000 0.502 124 A N -0.012 122.656 122.820 -0.253 0.000 2.561 124 A HA 0.482 4.801 4.320 -0.002 0.000 0.234 124 A C 0.922 178.333 177.584 -0.288 0.000 1.055 124 A CA 1.324 53.251 52.037 -0.183 0.000 0.756 124 A CB 0.063 18.998 19.000 -0.108 0.000 0.986 124 A HN 0.607 nan 8.150 nan 0.000 0.505 125 H N 0.325 119.337 119.070 -0.097 0.000 2.592 125 H HA 0.443 4.998 4.556 -0.002 0.000 0.265 125 H C -0.278 174.985 175.328 -0.108 0.000 0.955 125 H CA 0.378 56.350 56.048 -0.127 0.000 1.175 125 H CB 0.376 30.044 29.762 -0.157 0.000 1.433 125 H HN 0.420 nan 8.280 nan 0.000 0.537 126 L N 0.560 121.806 121.223 0.039 0.000 2.505 126 L HA 0.385 4.724 4.340 -0.002 0.000 0.259 126 L C -1.990 174.884 176.870 0.007 0.000 0.952 126 L CA -1.176 53.676 54.840 0.020 0.000 0.840 126 L CB 2.041 44.108 42.059 0.013 0.000 1.358 126 L HN 0.015 nan 8.230 nan 0.000 0.409 127 L N 4.319 125.550 121.223 0.013 0.000 2.280 127 L HA 0.586 4.925 4.340 -0.002 0.000 0.287 127 L C -0.949 175.921 176.870 0.000 0.000 1.023 127 L CA 0.069 54.911 54.840 0.003 0.000 0.819 127 L CB 0.947 43.013 42.059 0.011 0.000 1.212 127 L HN 0.740 nan 8.230 nan 0.000 0.420 128 N N 3.034 121.728 118.700 -0.009 0.000 2.546 128 N HA 0.221 4.960 4.740 -0.002 0.000 0.238 128 N C -1.452 174.043 175.510 -0.024 0.000 0.984 128 N CA -0.327 52.713 53.050 -0.017 0.000 0.935 128 N CB 0.647 39.123 38.487 -0.018 0.000 1.122 128 N HN 0.546 nan 8.380 nan 0.000 0.510 129 D N 3.170 123.552 120.400 -0.030 0.000 2.454 129 D HA 0.068 4.707 4.640 -0.002 0.000 0.225 129 D C 1.476 177.736 176.300 -0.068 0.000 1.081 129 D CA -0.671 53.308 54.000 -0.035 0.000 0.864 129 D CB 1.061 41.849 40.800 -0.020 0.000 1.040 129 D HN 0.302 nan 8.370 nan 0.000 0.517 130 V N 1.992 121.845 119.914 -0.101 0.000 2.720 130 V HA -0.135 3.984 4.120 -0.002 0.000 0.256 130 V C 1.606 177.598 176.094 -0.171 0.000 1.082 130 V CA 2.020 64.193 62.300 -0.211 0.000 1.101 130 V CB -1.496 30.171 31.823 -0.260 0.000 0.693 130 V HN 0.650 nan 8.190 nan 0.000 0.479 131 T N -2.350 112.157 114.554 -0.078 0.000 3.252 131 T HA 0.383 4.733 4.350 -0.002 0.000 0.250 131 T C 1.513 176.236 174.700 0.038 0.000 1.123 131 T CA 0.477 62.553 62.100 -0.040 0.000 1.006 131 T CB -0.412 68.446 68.868 -0.017 0.000 0.992 131 T HN 1.643 nan 8.240 nan 0.000 0.547 132 G N 2.112 110.937 108.800 0.041 0.000 2.273 132 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.280 132 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.280 132 G C 0.427 175.339 174.900 0.020 0.000 1.047 132 G CA 0.010 45.173 45.100 0.106 0.000 0.869 132 G HN 0.884 nan 8.290 nan 0.000 0.502 133 L N -2.818 118.403 121.223 -0.003 0.000 3.678 133 L HA -0.280 4.059 4.340 -0.002 0.000 0.425 133 L C 2.225 179.079 176.870 -0.026 0.000 1.240 133 L CA 1.233 56.059 54.840 -0.024 0.000 0.876 133 L CB -1.171 40.858 42.059 -0.051 0.000 1.766 133 L HN 0.589 nan 8.230 nan 0.000 0.917 134 R N -0.034 120.472 120.500 0.010 0.000 2.115 134 R HA -0.048 4.291 4.340 -0.002 0.000 0.226 134 R C 0.929 177.229 176.300 0.000 0.000 1.100 134 R CA 0.798 56.908 56.100 0.016 0.000 0.980 134 R CB 0.045 30.375 30.300 0.049 0.000 0.875 134 R HN 0.319 nan 8.270 nan 0.000 0.445 135 D N 0.954 121.354 120.400 -0.000 0.000 2.316 135 D HA -0.019 4.620 4.640 -0.002 0.000 0.245 135 D C 0.730 177.027 176.300 -0.005 0.000 1.171 135 D CA 0.123 54.122 54.000 -0.001 0.000 0.856 135 D CB 1.097 41.898 40.800 0.002 0.000 1.090 135 D HN -0.048 nan 8.370 nan 0.000 0.476 136 E N 3.255 123.451 120.200 -0.006 0.000 2.160 136 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 136 E C 1.669 178.268 176.600 -0.002 0.000 0.991 136 E CA 0.903 57.298 56.400 -0.008 0.000 0.810 136 E CB 0.198 29.893 29.700 -0.008 0.000 0.742 136 E HN 0.442 nan 8.360 nan 0.000 0.466 137 R N -0.218 120.284 120.500 0.002 0.000 2.127 137 R HA -0.066 4.273 4.340 -0.002 0.000 0.238 137 R C 2.299 178.608 176.300 0.015 0.000 1.134 137 R CA 1.103 57.208 56.100 0.008 0.000 0.975 137 R CB -0.192 30.113 30.300 0.009 0.000 0.865 137 R HN 0.157 nan 8.270 nan 0.000 0.447 138 M N -0.476 119.130 119.600 0.011 0.000 2.156 138 M HA -0.059 4.421 4.480 -0.002 0.000 0.264 138 M C 2.152 178.463 176.300 0.018 0.000 1.067 138 M CA 1.285 56.594 55.300 0.015 0.000 1.131 138 M CB -0.509 32.094 32.600 0.006 0.000 1.368 138 M HN -0.032 nan 8.290 nan 0.000 0.416 139 V N 0.651 120.568 119.914 0.006 0.000 2.343 139 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 139 V C 2.716 178.818 176.094 0.012 0.000 1.051 139 V CA 1.849 64.150 62.300 0.003 0.000 1.036 139 V CB -1.472 30.344 31.823 -0.012 0.000 0.654 139 V HN 0.469 nan 8.190 nan 0.000 0.451 140 A N -0.114 122.712 122.820 0.010 0.000 1.877 140 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 140 A C 2.231 179.827 177.584 0.021 0.000 1.186 140 A CA 1.918 53.959 52.037 0.006 0.000 0.620 140 A CB -0.604 18.396 19.000 0.001 0.000 0.822 140 A HN 0.493 nan 8.150 nan 0.000 0.443 141 L N -0.803 120.452 121.223 0.053 0.000 2.042 141 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 141 L C 3.130 180.103 176.870 0.173 0.000 1.076 141 L CA 1.135 56.056 54.840 0.134 0.000 0.749 141 L CB -0.647 41.502 42.059 0.151 0.000 0.893 141 L HN 0.474 nan 8.230 nan 0.000 0.432 142 A N 0.113 122.997 122.820 0.107 0.000 1.858 142 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 142 A C 2.534 180.178 177.584 0.099 0.000 1.190 142 A CA 1.936 54.037 52.037 0.106 0.000 0.617 142 A CB -0.869 18.172 19.000 0.069 0.000 0.827 142 A HN 0.402 nan 8.150 nan 0.000 0.443 143 A N -0.741 122.111 122.820 0.053 0.000 1.933 143 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 143 A C 2.261 179.851 177.584 0.009 0.000 1.175 143 A CA 1.784 53.838 52.037 0.029 0.000 0.628 143 A CB -0.478 18.525 19.000 0.004 0.000 0.814 143 A HN 0.559 nan 8.150 nan 0.000 0.444 144 R N -1.256 119.228 120.500 -0.027 0.000 2.066 144 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 144 R C 1.665 177.868 176.300 -0.163 0.000 1.131 144 R CA 1.509 57.532 56.100 -0.129 0.000 0.955 144 R CB -0.307 29.856 30.300 -0.228 0.000 0.851 144 R HN 0.650 nan 8.270 nan 0.000 0.432 145 H N -0.869 118.218 119.070 0.029 0.000 2.547 145 H HA 0.106 4.661 4.556 -0.001 0.000 0.266 145 H C 0.621 175.993 175.328 0.074 0.000 0.988 145 H CA 0.865 56.933 56.048 0.033 0.000 1.147 145 H CB 0.365 30.135 29.762 0.013 0.000 1.365 145 H HN 0.551 nan 8.280 nan 0.000 0.589 146 G N 1.727 110.632 108.800 0.175 0.000 2.338 146 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.296 146 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.296 146 G C 0.324 175.442 174.900 0.364 0.000 1.040 146 G CA 0.588 45.825 45.100 0.227 0.000 1.004 146 G HN 0.430 nan 8.290 nan 0.000 0.509 147 V N -2.825 117.251 119.914 0.269 0.000 2.604 147 V HA 0.962 5.081 4.120 -0.002 0.000 0.305 147 V C 0.547 176.779 176.094 0.229 0.000 1.043 147 V CA -0.664 61.779 62.300 0.238 0.000 0.888 147 V CB 1.581 33.468 31.823 0.107 0.000 0.995 147 V HN 1.725 nan 8.190 nan 0.000 0.429 148 A N 3.335 126.318 122.820 0.272 0.000 2.386 148 A HA 0.870 5.189 4.320 -0.002 0.000 0.246 148 A C 0.496 178.145 177.584 0.109 0.000 1.089 148 A CA 0.208 52.368 52.037 0.206 0.000 0.790 148 A CB 0.475 19.616 19.000 0.235 0.000 1.042 148 A HN 2.430 nan 8.150 nan 0.000 0.497 149 A N 0.314 123.180 122.820 0.076 0.000 2.475 149 A HA 0.617 4.936 4.320 -0.002 0.000 0.301 149 A C -0.850 176.746 177.584 0.020 0.000 1.059 149 A CA -0.469 51.591 52.037 0.039 0.000 0.710 149 A CB 1.339 20.354 19.000 0.025 0.000 1.288 149 A HN 1.097 nan 8.150 nan 0.000 0.408 150 V N 2.003 121.920 119.914 0.005 0.000 2.406 150 V HA 0.314 4.434 4.120 -0.002 0.000 0.272 150 V C -0.163 175.918 176.094 -0.023 0.000 1.043 150 V CA -0.355 61.941 62.300 -0.008 0.000 0.915 150 V CB 1.295 33.111 31.823 -0.012 0.000 0.988 150 V HN 0.584 nan 8.190 nan 0.000 0.466 151 V N 6.984 126.879 119.914 -0.032 0.000 2.304 151 V HA 0.360 4.479 4.120 -0.002 0.000 0.269 151 V C 0.148 176.245 176.094 0.005 0.000 1.036 151 V CA -0.076 62.206 62.300 -0.030 0.000 0.840 151 V CB 1.051 32.824 31.823 -0.083 0.000 1.036 151 V HN 0.868 nan 8.190 nan 0.000 0.466 152 M N 4.354 123.955 119.600 0.001 0.000 2.478 152 M HA 0.483 4.962 4.480 -0.002 0.000 0.327 152 M C -0.410 175.920 176.300 0.050 0.000 1.187 152 M CA -0.601 54.681 55.300 -0.029 0.000 1.022 152 M CB 1.423 33.920 32.600 -0.170 0.000 1.629 152 M HN 0.750 nan 8.290 nan 0.000 0.461 153 H N 4.831 123.854 119.070 -0.078 0.000 2.473 153 H HA 0.523 5.078 4.556 -0.002 0.000 0.327 153 H C -1.845 173.345 175.328 -0.231 0.000 1.105 153 H CA -0.079 55.881 56.048 -0.146 0.000 1.280 153 H CB 1.074 30.752 29.762 -0.140 0.000 1.450 153 H HN 0.747 nan 8.280 nan 0.000 0.492 154 M N 6.754 125.744 119.600 -1.017 0.000 2.378 154 M HA 0.194 4.673 4.480 -0.002 0.000 0.289 154 M C -1.764 173.982 176.300 -0.924 0.000 1.136 154 M CA -1.791 53.150 55.300 -0.598 0.000 0.917 154 M CB 3.193 35.617 32.600 -0.295 0.000 1.669 154 M HN 0.410 nan 8.290 nan 0.000 0.461 155 P HA -0.079 nan 4.420 nan 0.000 0.216 155 P C -0.017 177.068 177.300 -0.359 0.000 1.150 155 P CA 1.267 64.203 63.100 -0.272 0.000 0.837 155 P CB 0.085 31.778 31.700 -0.013 0.000 0.786 156 V N -5.680 114.047 119.914 -0.313 0.000 2.925 156 V HA 0.439 4.558 4.120 -0.002 0.000 0.311 156 V C -2.197 173.781 176.094 -0.193 0.000 1.104 156 V CA -2.290 59.828 62.300 -0.303 0.000 0.954 156 V CB 1.682 33.241 31.823 -0.440 0.000 1.022 156 V HN -0.269 nan 8.190 nan 0.000 0.427 157 P HA -0.013 nan 4.420 nan 0.000 0.234 157 P C -0.011 177.266 177.300 -0.038 0.000 1.167 157 P CA 0.764 63.817 63.100 -0.079 0.000 0.763 157 P CB 0.247 31.917 31.700 -0.050 0.000 0.835 158 D N 0.767 121.140 120.400 -0.044 0.000 2.380 158 D HA 0.148 4.787 4.640 -0.002 0.000 0.230 158 D C -1.633 174.682 176.300 0.025 0.000 1.154 158 D CA -2.311 51.685 54.000 -0.007 0.000 0.859 158 D CB 1.451 42.244 40.800 -0.012 0.000 1.045 158 D HN -0.063 nan 8.370 nan 0.000 0.495 159 P HA -0.123 nan 4.420 nan 0.000 0.216 159 P C 0.942 178.272 177.300 0.050 0.000 1.150 159 P CA 1.113 64.258 63.100 0.075 0.000 0.837 159 P CB 0.296 32.046 31.700 0.083 0.000 0.786 160 A N -0.855 121.988 122.820 0.039 0.000 2.067 160 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 160 A C 1.932 179.541 177.584 0.043 0.000 1.158 160 A CA 2.095 54.151 52.037 0.032 0.000 0.661 160 A CB -1.428 17.587 19.000 0.026 0.000 0.801 160 A HN 0.356 nan 8.150 nan 0.000 0.452 161 T N -3.607 110.985 114.554 0.063 0.000 3.040 161 T HA 0.182 4.531 4.350 -0.002 0.000 0.266 161 T C 1.622 176.434 174.700 0.187 0.000 1.005 161 T CA 0.507 62.673 62.100 0.111 0.000 0.906 161 T CB -0.486 68.468 68.868 0.144 0.000 1.082 161 T HN 0.509 nan 8.240 nan 0.000 0.531 162 M N 0.204 119.877 119.600 0.123 0.000 2.149 162 M HA 0.032 4.511 4.480 -0.002 0.000 0.261 162 M C 1.945 178.330 176.300 0.141 0.000 1.064 162 M CA 1.596 56.975 55.300 0.132 0.000 1.102 162 M CB -0.878 31.784 32.600 0.103 0.000 1.369 162 M HN 0.051 nan 8.290 nan 0.000 0.408 163 M N 1.166 120.820 119.600 0.090 0.000 2.374 163 M HA 0.072 4.551 4.480 -0.002 0.000 0.264 163 M C 2.311 178.625 176.300 0.023 0.000 1.067 163 M CA 1.389 56.727 55.300 0.064 0.000 1.103 163 M CB -1.363 31.258 32.600 0.035 0.000 1.402 163 M HN 0.574 nan 8.290 nan 0.000 0.444 164 A N -1.662 121.155 122.820 -0.005 0.000 2.206 164 A HA -0.082 4.237 4.320 -0.002 0.000 0.211 164 A C 0.796 178.167 177.584 -0.356 0.000 1.158 164 A CA 0.833 52.779 52.037 -0.151 0.000 0.761 164 A CB -0.890 18.005 19.000 -0.175 0.000 0.801 164 A HN 0.574 nan 8.150 nan 0.000 0.473 165 H N -0.982 118.047 119.070 -0.068 0.000 2.472 165 H HA 0.515 5.070 4.556 -0.002 0.000 0.287 165 H C 0.417 175.585 175.328 -0.267 0.000 1.112 165 H CA 0.402 56.361 56.048 -0.148 0.000 1.021 165 H CB 0.490 30.171 29.762 -0.135 0.000 1.635 165 H HN 0.346 nan 8.280 nan 0.000 0.559 166 A N 1.441 124.205 122.820 -0.092 0.000 3.095 166 A HA 0.342 4.662 4.320 -0.002 0.000 0.301 166 A C 0.459 178.025 177.584 -0.030 0.000 1.432 166 A CA -0.586 51.410 52.037 -0.067 0.000 1.140 166 A CB -0.188 18.971 19.000 0.264 0.000 1.174 166 A HN 0.492 nan 8.150 nan 0.000 0.546 167 R N 0.590 120.869 120.500 -0.368 0.000 2.637 167 R HA 0.167 4.506 4.340 -0.002 0.000 0.446 167 R C -1.232 174.986 176.300 -0.138 0.000 1.024 167 R CA -0.393 55.635 56.100 -0.121 0.000 1.080 167 R CB 0.078 30.315 30.300 -0.105 0.000 1.421 167 R HN 0.601 nan 8.270 nan 0.000 0.593 168 Y N 1.110 121.360 120.300 -0.082 0.000 2.712 168 Y HA -0.044 4.504 4.550 -0.002 0.000 0.333 168 Y C 1.777 177.672 175.900 -0.008 0.000 1.225 168 Y CA 0.015 58.061 58.100 -0.091 0.000 1.499 168 Y CB 0.416 38.738 38.460 -0.229 0.000 1.288 168 Y HN -0.048 nan 8.280 nan 0.000 0.575 169 R N 0.700 121.285 120.500 0.142 0.000 2.090 169 R HA -0.079 4.260 4.340 -0.002 0.000 0.228 169 R C -0.134 176.229 176.300 0.105 0.000 1.110 169 R CA 1.441 57.603 56.100 0.105 0.000 0.973 169 R CB 0.175 30.518 30.300 0.071 0.000 0.869 169 R HN 0.609 nan 8.270 nan 0.000 0.440 170 D N 0.105 120.564 120.400 0.099 0.000 2.330 170 D HA 0.014 4.653 4.640 -0.002 0.000 0.249 170 D C 0.500 176.797 176.300 -0.006 0.000 1.306 170 D CA -0.144 53.888 54.000 0.054 0.000 0.956 170 D CB 1.586 42.409 40.800 0.038 0.000 1.261 170 D HN -0.177 nan 8.370 nan 0.000 0.544 171 V N 3.703 123.565 119.914 -0.086 0.000 2.332 171 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 171 V C 1.923 177.819 176.094 -0.329 0.000 1.055 171 V CA 2.067 64.121 62.300 -0.410 0.000 1.038 171 V CB 0.009 31.468 31.823 -0.607 0.000 0.651 171 V HN 0.487 nan 8.190 nan 0.000 0.450 172 V N 0.462 120.274 119.914 -0.169 0.000 2.343 172 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 172 V C 2.811 178.848 176.094 -0.095 0.000 1.051 172 V CA 2.098 64.322 62.300 -0.126 0.000 1.036 172 V CB -1.339 30.455 31.823 -0.048 0.000 0.654 172 V HN 0.656 nan 8.190 nan 0.000 0.451 173 A N -0.141 122.647 122.820 -0.053 0.000 1.877 173 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 173 A C 2.178 179.752 177.584 -0.016 0.000 1.186 173 A CA 1.927 53.952 52.037 -0.019 0.000 0.620 173 A CB -0.471 18.532 19.000 0.006 0.000 0.822 173 A HN 0.635 nan 8.150 nan 0.000 0.443 174 E N -0.453 119.731 120.200 -0.027 0.000 2.106 174 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 174 E C 1.962 178.553 176.600 -0.015 0.000 0.984 174 E CA 1.153 57.565 56.400 0.020 0.000 0.806 174 E CB -0.248 29.509 29.700 0.095 0.000 0.750 174 E HN 0.386 nan 8.360 nan 0.000 0.458 175 V N 1.697 121.485 119.914 -0.209 0.000 2.358 175 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 175 V C 2.130 178.198 176.094 -0.044 0.000 1.047 175 V CA 1.666 63.779 62.300 -0.312 0.000 1.035 175 V CB -0.346 31.131 31.823 -0.576 0.000 0.658 175 V HN 0.185 nan 8.190 nan 0.000 0.452 176 K N 0.199 120.569 120.400 -0.049 0.000 2.063 176 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 176 K C 2.296 178.916 176.600 0.034 0.000 1.048 176 K CA 1.530 57.815 56.287 -0.004 0.000 0.928 176 K CB -0.409 32.086 32.500 -0.008 0.000 0.713 176 K HN 0.479 nan 8.250 nan 0.000 0.442 177 A N 0.993 123.846 122.820 0.055 0.000 1.902 177 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 177 A C 1.985 179.632 177.584 0.104 0.000 1.181 177 A CA 1.163 53.242 52.037 0.069 0.000 0.623 177 A CB -0.623 18.423 19.000 0.077 0.000 0.818 177 A HN 0.364 nan 8.150 nan 0.000 0.443 178 F N 0.604 120.568 119.950 0.023 0.000 2.113 178 F HA -0.095 4.431 4.527 -0.001 0.000 0.297 178 F C 1.912 177.719 175.800 0.011 0.000 1.103 178 F CA 1.637 59.666 58.000 0.049 0.000 1.248 178 F CB -0.285 38.812 39.000 0.161 0.000 0.999 178 F HN 0.133 nan 8.300 nan 0.000 0.475 179 L N 0.090 121.374 121.223 0.103 0.000 2.012 179 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 179 L C 2.480 179.239 176.870 -0.184 0.000 1.073 179 L CA 1.878 56.681 54.840 -0.062 0.000 0.748 179 L CB -0.877 41.189 42.059 0.011 0.000 0.891 179 L HN 0.150 nan 8.230 nan 0.000 0.431 180 E N 0.351 120.485 120.200 -0.109 0.000 2.153 180 E HA -0.185 4.165 4.350 -0.002 0.000 0.194 180 E C 2.030 178.555 176.600 -0.124 0.000 0.988 180 E CA 1.427 57.767 56.400 -0.100 0.000 0.811 180 E CB -0.054 29.632 29.700 -0.024 0.000 0.746 180 E HN 0.398 nan 8.360 nan 0.000 0.466 181 A N 0.201 122.928 122.820 -0.156 0.000 1.872 181 A HA -0.137 4.182 4.320 -0.002 0.000 0.214 181 A C 2.079 179.522 177.584 -0.236 0.000 1.187 181 A CA 1.269 53.206 52.037 -0.166 0.000 0.614 181 A CB -0.420 18.488 19.000 -0.153 0.000 0.826 181 A HN 0.175 nan 8.150 nan 0.000 0.442 182 Q N -0.178 119.387 119.800 -0.392 0.000 2.119 182 Q HA -0.076 4.263 4.340 -0.002 0.000 0.201 182 Q C 2.376 178.234 176.000 -0.237 0.000 0.972 182 Q CA 1.519 57.096 55.803 -0.376 0.000 0.847 182 Q CB -0.807 27.598 28.738 -0.555 0.000 0.903 182 Q HN 0.642 nan 8.270 nan 0.000 0.433 183 A N 1.457 124.133 122.820 -0.241 0.000 1.845 183 A HA -0.199 4.121 4.320 -0.002 0.000 0.215 183 A C 2.184 179.710 177.584 -0.098 0.000 1.195 183 A CA 1.412 53.324 52.037 -0.209 0.000 0.616 183 A CB -0.527 18.241 19.000 -0.386 0.000 0.832 183 A HN 0.258 nan 8.150 nan 0.000 0.443 184 R N -0.917 119.540 120.500 -0.072 0.000 2.103 184 R HA -0.184 4.155 4.340 -0.002 0.000 0.242 184 R C 2.560 178.836 176.300 -0.040 0.000 1.142 184 R CA 1.683 57.767 56.100 -0.027 0.000 0.960 184 R CB -0.424 29.862 30.300 -0.024 0.000 0.858 184 R HN 0.621 nan 8.270 nan 0.000 0.439 185 R N 0.784 121.243 120.500 -0.067 0.000 2.070 185 R HA -0.136 4.203 4.340 -0.002 0.000 0.233 185 R C 2.209 178.479 176.300 -0.051 0.000 1.137 185 R CA 1.688 57.751 56.100 -0.062 0.000 0.945 185 R CB -0.303 29.946 30.300 -0.085 0.000 0.845 185 R HN 0.226 nan 8.270 nan 0.000 0.430 186 A N 1.301 124.084 122.820 -0.061 0.000 1.902 186 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 186 A C 2.293 179.865 177.584 -0.021 0.000 1.181 186 A CA 1.338 53.351 52.037 -0.041 0.000 0.623 186 A CB -0.593 18.377 19.000 -0.050 0.000 0.818 186 A HN 0.376 nan 8.150 nan 0.000 0.443 187 L N -0.498 120.717 121.223 -0.014 0.000 2.083 187 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 187 L C 2.711 179.575 176.870 -0.010 0.000 1.083 187 L CA 1.438 56.278 54.840 0.000 0.000 0.752 187 L CB -0.368 41.706 42.059 0.025 0.000 0.899 187 L HN 0.312 nan 8.230 nan 0.000 0.433 188 S N -0.267 115.424 115.700 -0.015 0.000 2.428 188 S HA -0.017 4.452 4.470 -0.002 0.000 0.230 188 S C 1.879 176.467 174.600 -0.019 0.000 1.014 188 S CA 0.917 59.106 58.200 -0.018 0.000 0.957 188 S CB -0.054 63.135 63.200 -0.019 0.000 0.784 188 S HN 0.462 nan 8.310 nan 0.000 0.499 189 A N 0.245 123.053 122.820 -0.019 0.000 2.251 189 A HA 0.522 4.841 4.320 -0.002 0.000 0.209 189 A C 1.561 179.135 177.584 -0.016 0.000 1.187 189 A CA 0.737 52.763 52.037 -0.018 0.000 0.823 189 A CB -0.551 18.438 19.000 -0.018 0.000 0.846 189 A HN 0.737 nan 8.150 nan 0.000 0.486 190 G N -1.845 106.945 108.800 -0.017 0.000 2.184 190 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.206 190 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.206 190 G C 0.147 175.041 174.900 -0.009 0.000 0.995 190 G CA -0.094 44.996 45.100 -0.018 0.000 0.651 190 G HN 0.711 nan 8.290 nan 0.000 0.511 191 V N 2.024 121.938 119.914 0.000 0.000 2.450 191 V HA 0.162 4.282 4.120 -0.002 0.000 0.281 191 V C 0.092 176.192 176.094 0.010 0.000 1.019 191 V CA -0.010 62.302 62.300 0.019 0.000 1.062 191 V CB 1.037 32.873 31.823 0.021 0.000 0.979 191 V HN 0.130 nan 8.190 nan 0.000 0.477 192 P HA -0.175 nan 4.420 nan 0.000 0.216 192 P C 0.330 177.612 177.300 -0.030 0.000 1.157 192 P CA 1.304 64.366 63.100 -0.064 0.000 0.880 192 P CB 0.243 31.896 31.700 -0.078 0.000 0.791 193 Q N -1.565 118.273 119.800 0.063 0.000 2.522 193 Q HA 0.468 4.808 4.340 -0.002 0.000 0.285 193 Q C -2.028 174.037 176.000 0.109 0.000 0.982 193 Q CA -0.945 54.914 55.803 0.093 0.000 0.805 193 Q CB 2.207 31.021 28.738 0.126 0.000 1.457 193 Q HN -0.119 nan 8.270 nan 0.000 0.394 194 V N -0.483 119.506 119.914 0.124 0.000 2.656 194 V HA 0.833 4.952 4.120 -0.002 0.000 0.307 194 V C -1.058 175.082 176.094 0.077 0.000 1.051 194 V CA -0.623 61.716 62.300 0.066 0.000 0.893 194 V CB 1.720 33.530 31.823 -0.022 0.000 0.999 194 V HN 0.521 nan 8.190 nan 0.000 0.426 195 V N 5.657 125.594 119.914 0.038 0.000 2.435 195 V HA 0.504 4.623 4.120 -0.002 0.000 0.290 195 V C 0.070 176.160 176.094 -0.006 0.000 1.030 195 V CA -0.530 61.794 62.300 0.040 0.000 0.881 195 V CB 1.542 33.388 31.823 0.039 0.000 0.983 195 V HN 0.834 nan 8.190 nan 0.000 0.445 196 L N 4.116 125.336 121.223 -0.004 0.000 2.307 196 L HA 0.640 4.979 4.340 -0.002 0.000 0.282 196 L C -0.555 176.314 176.870 -0.002 0.000 1.051 196 L CA -0.266 54.557 54.840 -0.028 0.000 0.804 196 L CB 1.484 43.515 42.059 -0.045 0.000 1.197 196 L HN 0.582 nan 8.230 nan 0.000 0.431 197 D N 4.311 124.705 120.400 -0.010 0.000 2.736 197 D HA 0.234 4.873 4.640 -0.002 0.000 0.243 197 D C -2.063 174.202 176.300 -0.059 0.000 1.304 197 D CA -1.640 52.349 54.000 -0.017 0.000 0.934 197 D CB 2.855 43.647 40.800 -0.015 0.000 1.382 197 D HN 0.164 nan 8.370 nan 0.000 0.571 198 P HA 0.057 nan 4.420 nan 0.000 0.234 198 P C 0.702 177.829 177.300 -0.289 0.000 1.167 198 P CA 0.617 63.540 63.100 -0.295 0.000 0.763 198 P CB 0.069 31.451 31.700 -0.530 0.000 0.835 199 G N 0.284 108.965 108.800 -0.197 0.000 2.370 199 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.295 199 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.295 199 G C -0.334 174.645 174.900 0.133 0.000 1.045 199 G CA -0.630 44.442 45.100 -0.047 0.000 1.199 199 G HN 0.123 nan 8.290 nan 0.000 0.513 200 F N 0.120 120.225 119.950 0.259 0.000 2.572 200 F HA 0.390 4.916 4.527 -0.001 0.000 0.370 200 F C 1.773 177.735 175.800 0.271 0.000 1.103 200 F CA 1.517 59.650 58.000 0.222 0.000 1.286 200 F CB 1.093 40.181 39.000 0.147 0.000 1.105 200 F HN 1.071 nan 8.300 nan 0.000 0.583 201 G N 2.390 111.391 108.800 0.336 0.000 2.159 201 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.256 201 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.256 201 G C -0.268 174.574 174.900 -0.098 0.000 0.977 201 G CA -0.551 44.609 45.100 0.100 0.000 0.652 201 G HN 0.451 nan 8.290 nan 0.000 0.531 202 F N 1.000 121.019 119.950 0.115 0.000 2.325 202 F HA 0.537 5.063 4.527 -0.001 0.000 0.369 202 F C 1.269 177.140 175.800 0.119 0.000 1.095 202 F CA -0.093 57.959 58.000 0.087 0.000 1.082 202 F CB 1.568 40.597 39.000 0.049 0.000 1.289 202 F HN 0.688 nan 8.300 nan 0.000 0.462 203 G N 2.781 111.709 108.800 0.214 0.000 2.295 203 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.287 203 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.287 203 G C -0.291 174.816 174.900 0.344 0.000 1.055 203 G CA -0.103 45.137 45.100 0.234 0.000 0.922 203 G HN 0.542 nan 8.290 nan 0.000 0.503 204 K N -0.631 119.953 120.400 0.307 0.000 2.513 204 K HA 0.577 4.896 4.320 -0.002 0.000 0.251 204 K C 0.459 177.247 176.600 0.314 0.000 0.939 204 K CA -0.973 55.562 56.287 0.414 0.000 0.793 204 K CB 1.959 34.636 32.500 0.296 0.000 1.241 204 K HN 0.137 nan 8.250 nan 0.000 0.431 205 L N 2.805 124.239 121.223 0.353 0.000 2.456 205 L HA 0.167 4.507 4.340 -0.002 0.000 0.257 205 L C 1.645 178.513 176.870 -0.004 0.000 1.162 205 L CA -0.444 54.416 54.840 0.034 0.000 0.808 205 L CB 0.171 42.106 42.059 -0.207 0.000 1.136 205 L HN 0.590 nan 8.230 nan 0.000 0.466 206 L N 1.207 122.411 121.223 -0.031 0.000 2.013 206 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 206 L C 2.220 179.069 176.870 -0.035 0.000 1.073 206 L CA 1.931 56.760 54.840 -0.018 0.000 0.753 206 L CB -0.570 41.468 42.059 -0.035 0.000 0.890 206 L HN 0.640 nan 8.230 nan 0.000 0.432 207 E N -0.967 119.162 120.200 -0.118 0.000 2.130 207 E HA -0.253 4.096 4.350 -0.002 0.000 0.196 207 E C 2.017 178.594 176.600 -0.038 0.000 0.998 207 E CA 2.023 58.352 56.400 -0.118 0.000 0.806 207 E CB -0.354 29.228 29.700 -0.197 0.000 0.738 207 E HN 0.736 nan 8.360 nan 0.000 0.459 208 H N -0.391 118.710 119.070 0.053 0.000 2.333 208 H HA 0.066 4.621 4.556 -0.001 0.000 0.302 208 H C 1.808 177.162 175.328 0.043 0.000 1.075 208 H CA 0.756 56.815 56.048 0.019 0.000 1.348 208 H CB 0.110 29.885 29.762 0.021 0.000 1.393 208 H HN 0.079 nan 8.280 nan 0.000 0.509 209 N N 0.831 119.668 118.700 0.228 0.000 2.104 209 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 209 N C 1.953 177.613 175.510 0.250 0.000 1.024 209 N CA 0.881 54.120 53.050 0.315 0.000 0.853 209 N CB -0.158 38.493 38.487 0.273 0.000 1.008 209 N HN 0.317 nan 8.380 nan 0.000 0.424 210 L N 0.888 122.175 121.223 0.107 0.000 2.017 210 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 210 L C 2.532 179.447 176.870 0.074 0.000 1.073 210 L CA 1.108 55.970 54.840 0.038 0.000 0.745 210 L CB -0.515 41.537 42.059 -0.010 0.000 0.894 210 L HN 0.109 nan 8.230 nan 0.000 0.432 211 A N 0.087 122.960 122.820 0.087 0.000 1.908 211 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 211 A C 2.223 179.870 177.584 0.105 0.000 1.181 211 A CA 1.609 53.696 52.037 0.082 0.000 0.627 211 A CB -0.771 18.273 19.000 0.074 0.000 0.818 211 A HN 0.373 nan 8.150 nan 0.000 0.445 212 L N -0.994 120.310 121.223 0.135 0.000 2.093 212 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 212 L C 2.607 179.665 176.870 0.313 0.000 1.085 212 L CA 0.908 55.838 54.840 0.151 0.000 0.755 212 L CB -0.437 41.647 42.059 0.042 0.000 0.904 212 L HN 0.382 nan 8.230 nan 0.000 0.435 213 L N -0.540 120.913 121.223 0.383 0.000 1.994 213 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 213 L C 2.821 179.904 176.870 0.355 0.000 1.071 213 L CA 1.380 56.407 54.840 0.310 0.000 0.745 213 L CB -0.274 41.789 42.059 0.006 0.000 0.892 213 L HN 0.178 nan 8.230 nan 0.000 0.431 214 R N -0.462 120.176 120.500 0.231 0.000 2.193 214 R HA -0.093 4.246 4.340 -0.002 0.000 0.229 214 R C 1.196 177.646 176.300 0.249 0.000 1.110 214 R CA 0.874 57.142 56.100 0.280 0.000 0.988 214 R CB -0.056 30.324 30.300 0.134 0.000 0.871 214 R HN 0.321 nan 8.270 nan 0.000 0.458 215 R N -0.043 120.568 120.500 0.186 0.000 2.652 215 R HA 0.105 4.444 4.340 -0.002 0.000 0.372 215 R C 0.745 177.114 176.300 0.115 0.000 1.104 215 R CA -0.293 55.882 56.100 0.125 0.000 1.072 215 R CB 0.399 30.748 30.300 0.083 0.000 1.367 215 R HN -0.001 nan 8.270 nan 0.000 0.577 216 L N 2.317 123.638 121.223 0.163 0.000 2.187 216 L HA -0.205 4.134 4.340 -0.002 0.000 0.213 216 L C 1.874 178.794 176.870 0.083 0.000 1.100 216 L CA 1.919 56.847 54.840 0.147 0.000 0.765 216 L CB -0.324 41.862 42.059 0.212 0.000 0.904 216 L HN 0.315 nan 8.230 nan 0.000 0.437 217 D N -1.164 119.271 120.400 0.059 0.000 2.221 217 D HA -0.272 4.367 4.640 -0.002 0.000 0.204 217 D C 1.568 177.892 176.300 0.041 0.000 0.982 217 D CA 1.392 55.414 54.000 0.036 0.000 0.857 217 D CB -0.328 40.486 40.800 0.023 0.000 0.934 217 D HN 0.530 nan 8.370 nan 0.000 0.475 218 E N 0.111 120.337 120.200 0.045 0.000 2.204 218 E HA -0.014 4.335 4.350 -0.002 0.000 0.194 218 E C 2.349 178.970 176.600 0.035 0.000 0.989 218 E CA 0.338 56.760 56.400 0.036 0.000 0.824 218 E CB 0.093 29.812 29.700 0.032 0.000 0.756 218 E HN 0.432 nan 8.360 nan 0.000 0.477 219 I N 0.219 120.811 120.570 0.037 0.000 2.480 219 I HA -0.167 4.002 4.170 -0.002 0.000 0.251 219 I C 2.145 178.294 176.117 0.053 0.000 1.124 219 I CA 0.462 61.783 61.300 0.034 0.000 1.444 219 I CB 0.040 38.053 38.000 0.023 0.000 1.098 219 I HN -0.025 nan 8.210 nan 0.000 0.428 220 V N 1.374 121.320 119.914 0.054 0.000 2.490 220 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 220 V C 2.658 178.784 176.094 0.053 0.000 1.061 220 V CA 1.772 64.106 62.300 0.056 0.000 1.064 220 V CB -0.890 30.960 31.823 0.045 0.000 0.670 220 V HN 0.479 nan 8.190 nan 0.000 0.461 221 A N -0.393 122.454 122.820 0.045 0.000 2.178 221 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 221 A C 2.033 179.644 177.584 0.045 0.000 1.157 221 A CA 1.062 53.121 52.037 0.038 0.000 0.689 221 A CB -0.535 18.485 19.000 0.032 0.000 0.787 221 A HN 0.553 nan 8.150 nan 0.000 0.465 222 L N -1.395 119.873 121.223 0.075 0.000 2.622 222 L HA 0.048 4.387 4.340 -0.002 0.000 0.233 222 L C 1.885 178.827 176.870 0.119 0.000 1.156 222 L CA 0.649 55.561 54.840 0.120 0.000 0.866 222 L CB -0.378 41.780 42.059 0.165 0.000 0.980 222 L HN 0.597 nan 8.230 nan 0.000 0.448 223 G N -1.060 107.762 108.800 0.037 0.000 2.176 223 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.253 223 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.253 223 G C 0.261 175.046 174.900 -0.192 0.000 0.979 223 G CA -0.153 44.889 45.100 -0.097 0.000 0.641 223 G HN 0.481 nan 8.290 nan 0.000 0.530 224 H N 0.585 119.660 119.070 0.008 0.000 2.567 224 H HA 0.420 4.975 4.556 -0.002 0.000 0.345 224 H C -2.426 172.913 175.328 0.017 0.000 1.169 224 H CA -1.776 54.278 56.048 0.011 0.000 1.227 224 H CB 1.505 31.270 29.762 0.007 0.000 1.607 224 H HN 0.058 nan 8.280 nan 0.000 0.534 225 P HA 0.003 nan 4.420 nan 0.000 0.268 225 P C -0.576 176.776 177.300 0.087 0.000 1.204 225 P CA -0.038 63.115 63.100 0.089 0.000 0.768 225 P CB 0.673 32.419 31.700 0.077 0.000 0.842 226 V N 4.324 124.277 119.914 0.066 0.000 2.513 226 V HA 0.454 4.573 4.120 -0.002 0.000 0.299 226 V C -0.072 176.049 176.094 0.046 0.000 1.035 226 V CA -0.579 61.756 62.300 0.058 0.000 0.889 226 V CB 1.575 33.436 31.823 0.063 0.000 0.988 226 V HN 0.357 nan 8.190 nan 0.000 0.440 227 L N 6.512 127.761 121.223 0.043 0.000 2.365 227 L HA 0.913 5.252 4.340 -0.002 0.000 0.273 227 L C -0.521 176.397 176.870 0.080 0.000 1.000 227 L CA -0.219 54.642 54.840 0.035 0.000 0.819 227 L CB 1.973 44.041 42.059 0.015 0.000 1.284 227 L HN 0.594 nan 8.230 nan 0.000 0.418 228 V N 0.956 120.932 119.914 0.103 0.000 3.040 228 V HA 1.057 5.176 4.120 -0.002 0.000 0.312 228 V C -0.293 175.925 176.094 0.206 0.000 1.115 228 V CA -0.048 62.402 62.300 0.250 0.000 0.998 228 V CB 1.689 33.755 31.823 0.404 0.000 1.042 228 V HN 1.045 nan 8.190 nan 0.000 0.433 229 G N 1.547 110.559 108.800 0.354 0.000 2.738 229 G HA2 0.583 4.542 3.960 -0.002 0.000 0.281 229 G HA3 0.583 4.542 3.960 -0.002 0.000 0.281 229 G C -0.654 174.468 174.900 0.370 0.000 1.527 229 G CA -0.320 44.974 45.100 0.323 0.000 1.132 229 G HN 0.836 nan 8.290 nan 0.000 0.569 230 L N 1.079 122.530 121.223 0.379 0.000 2.731 230 L HA 0.221 4.560 4.340 -0.002 0.000 0.240 230 L C 1.394 178.260 176.870 -0.008 0.000 1.120 230 L CA 0.014 54.868 54.840 0.024 0.000 0.913 230 L CB 0.558 42.434 42.059 -0.304 0.000 1.213 230 L HN 0.364 nan 8.230 nan 0.000 0.515 231 S N 1.201 116.988 115.700 0.146 0.000 2.596 231 S HA 0.027 4.496 4.470 -0.002 0.000 0.298 231 S C 0.932 175.602 174.600 0.117 0.000 1.255 231 S CA 0.223 58.527 58.200 0.173 0.000 1.083 231 S CB 0.090 63.497 63.200 0.345 0.000 0.837 231 S HN 0.367 nan 8.310 nan 0.000 0.499 232 R N -0.425 120.086 120.500 0.018 0.000 3.922 232 R HA -0.140 4.199 4.340 -0.002 0.000 0.447 232 R C -0.312 175.969 176.300 -0.031 0.000 1.035 232 R CA 0.995 57.071 56.100 -0.041 0.000 1.289 232 R CB -0.913 29.315 30.300 -0.120 0.000 1.906 232 R HN 0.471 nan 8.270 nan 0.000 0.540 233 K N 1.273 121.666 120.400 -0.012 0.000 2.219 233 K HA 0.132 4.451 4.320 -0.002 0.000 0.258 233 K C 1.336 177.916 176.600 -0.033 0.000 1.008 233 K CA -0.142 56.139 56.287 -0.010 0.000 0.928 233 K CB 0.351 32.864 32.500 0.022 0.000 0.983 233 K HN 0.162 nan 8.250 nan 0.000 0.484 234 R N 0.563 121.045 120.500 -0.030 0.000 2.105 234 R HA -0.126 4.213 4.340 -0.002 0.000 0.239 234 R C 1.967 178.246 176.300 -0.036 0.000 1.135 234 R CA 1.678 57.758 56.100 -0.033 0.000 0.967 234 R CB -0.432 29.850 30.300 -0.029 0.000 0.861 234 R HN 0.612 nan 8.270 nan 0.000 0.442 235 T N 1.724 116.260 114.554 -0.030 0.000 2.699 235 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 235 T C 1.872 176.524 174.700 -0.081 0.000 1.036 235 T CA 1.260 63.331 62.100 -0.048 0.000 1.147 235 T CB -0.102 68.733 68.868 -0.054 0.000 0.862 235 T HN 0.074 nan 8.240 nan 0.000 0.446 236 I N 1.369 121.884 120.570 -0.092 0.000 2.202 236 I HA -0.051 4.118 4.170 -0.002 0.000 0.242 236 I C 2.941 179.014 176.117 -0.073 0.000 1.091 236 I CA 1.374 62.612 61.300 -0.102 0.000 1.368 236 I CB -1.907 36.028 38.000 -0.110 0.000 1.058 236 I HN 0.310 nan 8.210 nan 0.000 0.410 237 G N 0.530 109.295 108.800 -0.059 0.000 2.440 237 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 237 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 237 G C 1.612 176.485 174.900 -0.045 0.000 1.154 237 G CA 0.665 45.737 45.100 -0.047 0.000 0.767 237 G HN 0.421 nan 8.290 nan 0.000 0.552 238 E N -0.087 120.085 120.200 -0.047 0.000 2.047 238 E HA -0.003 4.346 4.350 -0.002 0.000 0.191 238 E C 2.542 179.112 176.600 -0.050 0.000 0.987 238 E CA 0.671 57.045 56.400 -0.044 0.000 0.799 238 E CB -0.169 29.506 29.700 -0.042 0.000 0.752 238 E HN 0.393 nan 8.360 nan 0.000 0.449 239 L N 0.449 121.633 121.223 -0.064 0.000 2.240 239 L HA -0.040 4.299 4.340 -0.002 0.000 0.211 239 L C 2.282 179.115 176.870 -0.062 0.000 1.106 239 L CA 0.984 55.781 54.840 -0.071 0.000 0.793 239 L CB -0.152 41.847 42.059 -0.099 0.000 0.927 239 L HN 0.165 nan 8.230 nan 0.000 0.446 240 S N -1.093 114.573 115.700 -0.056 0.000 2.540 240 S HA 0.193 4.662 4.470 -0.002 0.000 0.218 240 S C 1.426 176.007 174.600 -0.032 0.000 0.977 240 S CA 0.298 58.472 58.200 -0.043 0.000 0.918 240 S CB 0.565 63.742 63.200 -0.038 0.000 0.806 240 S HN 0.446 nan 8.310 nan 0.000 0.496 241 G N 0.724 109.504 108.800 -0.033 0.000 2.221 241 G HA2 -0.202 3.758 3.960 -0.002 0.000 0.265 241 G HA3 -0.202 3.758 3.960 -0.002 0.000 0.265 241 G C -0.161 174.725 174.900 -0.022 0.000 1.041 241 G CA 0.176 45.260 45.100 -0.027 0.000 0.807 241 G HN 0.837 nan 8.290 nan 0.000 0.502 242 V N 0.072 119.971 119.914 -0.024 0.000 2.350 242 V HA 0.339 4.458 4.120 -0.002 0.000 0.285 242 V C 1.231 177.309 176.094 -0.026 0.000 1.014 242 V CA -0.131 62.157 62.300 -0.021 0.000 0.831 242 V CB 1.567 33.380 31.823 -0.017 0.000 1.000 242 V HN 0.445 nan 8.190 nan 0.000 0.433 243 E N 2.061 122.247 120.200 -0.023 0.000 2.107 243 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 243 E C 0.639 177.222 176.600 -0.028 0.000 0.982 243 E CA 0.526 56.911 56.400 -0.025 0.000 0.809 243 E CB 0.292 29.979 29.700 -0.021 0.000 0.756 243 E HN 0.776 nan 8.360 nan 0.000 0.459 244 D N 0.279 120.663 120.400 -0.027 0.000 2.339 244 D HA 0.008 4.647 4.640 -0.002 0.000 0.256 244 D C -1.921 174.355 176.300 -0.040 0.000 1.214 244 D CA -2.044 51.937 54.000 -0.031 0.000 0.877 244 D CB 1.383 42.168 40.800 -0.026 0.000 1.111 244 D HN -0.116 nan 8.370 nan 0.000 0.478 245 P HA -0.098 nan 4.420 nan 0.000 0.219 245 P C 0.627 177.879 177.300 -0.079 0.000 1.146 245 P CA 1.129 64.190 63.100 -0.065 0.000 0.808 245 P CB 0.244 31.901 31.700 -0.071 0.000 0.779 246 A N -1.130 121.647 122.820 -0.072 0.000 2.238 246 A HA -0.031 4.288 4.320 -0.002 0.000 0.208 246 A C 1.627 179.176 177.584 -0.057 0.000 1.177 246 A CA 0.833 52.826 52.037 -0.074 0.000 0.804 246 A CB -0.455 18.509 19.000 -0.061 0.000 0.823 246 A HN 0.078 nan 8.150 nan 0.000 0.482 247 Q N -0.607 119.164 119.800 -0.049 0.000 2.175 247 Q HA 0.197 4.536 4.340 -0.002 0.000 0.225 247 Q C 0.294 176.268 176.000 -0.044 0.000 0.837 247 Q CA 0.023 55.802 55.803 -0.040 0.000 1.032 247 Q CB 0.526 29.251 28.738 -0.021 0.000 1.137 247 Q HN 0.639 nan 8.270 nan 0.000 0.483 248 R N -0.241 120.225 120.500 -0.056 0.000 2.426 248 R HA 0.143 4.482 4.340 -0.002 0.000 0.263 248 R C 1.619 177.873 176.300 -0.077 0.000 0.961 248 R CA -0.042 56.025 56.100 -0.055 0.000 1.086 248 R CB 0.352 30.619 30.300 -0.054 0.000 1.186 248 R HN -0.047 nan 8.270 nan 0.000 0.537 249 V N 0.495 120.331 119.914 -0.129 0.000 2.332 249 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 249 V C 2.094 178.054 176.094 -0.224 0.000 1.055 249 V CA 1.723 63.916 62.300 -0.179 0.000 1.038 249 V CB -0.538 31.130 31.823 -0.259 0.000 0.651 249 V HN 0.463 nan 8.190 nan 0.000 0.450 250 H N 0.430 119.462 119.070 -0.063 0.000 2.353 250 H HA -0.071 4.483 4.556 -0.002 0.000 0.300 250 H C 2.445 177.716 175.328 -0.095 0.000 1.090 250 H CA 1.717 57.718 56.048 -0.078 0.000 1.327 250 H CB -0.715 29.014 29.762 -0.056 0.000 1.383 250 H HN 0.492 nan 8.280 nan 0.000 0.508 251 G N -0.029 108.779 108.800 0.015 0.000 2.408 251 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 251 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 251 G C 1.953 176.778 174.900 -0.125 0.000 1.150 251 G CA 0.856 45.923 45.100 -0.055 0.000 0.776 251 G HN 0.322 nan 8.290 nan 0.000 0.542 252 S N 0.169 115.788 115.700 -0.135 0.000 2.368 252 S HA -0.101 4.368 4.470 -0.002 0.000 0.224 252 S C 2.486 176.954 174.600 -0.220 0.000 1.029 252 S CA 1.088 59.151 58.200 -0.228 0.000 0.988 252 S CB -0.286 62.855 63.200 -0.098 0.000 0.838 252 S HN 0.166 nan 8.310 nan 0.000 0.462 253 V N 2.174 122.004 119.914 -0.140 0.000 2.332 253 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 253 V C 2.674 178.694 176.094 -0.124 0.000 1.055 253 V CA 1.731 63.921 62.300 -0.184 0.000 1.038 253 V CB -1.240 30.407 31.823 -0.294 0.000 0.651 253 V HN 0.546 nan 8.190 nan 0.000 0.450 254 A N -0.059 122.688 122.820 -0.122 0.000 1.877 254 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 254 A C 2.425 179.932 177.584 -0.127 0.000 1.186 254 A CA 2.186 54.151 52.037 -0.120 0.000 0.620 254 A CB -0.805 18.142 19.000 -0.088 0.000 0.822 254 A HN 0.579 nan 8.150 nan 0.000 0.443 255 A N -0.961 121.756 122.820 -0.172 0.000 1.898 255 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 255 A C 1.927 179.476 177.584 -0.058 0.000 1.181 255 A CA 1.668 53.596 52.037 -0.182 0.000 0.620 255 A CB -0.959 17.850 19.000 -0.318 0.000 0.819 255 A HN 0.759 nan 8.150 nan 0.000 0.442 256 H N -0.645 118.395 119.070 -0.050 0.000 2.389 256 H HA 0.032 4.587 4.556 -0.001 0.000 0.299 256 H C 1.922 177.162 175.328 -0.145 0.000 1.081 256 H CA 1.083 57.108 56.048 -0.037 0.000 1.345 256 H CB -0.067 29.744 29.762 0.082 0.000 1.393 256 H HN 0.352 nan 8.280 nan 0.000 0.520 257 L N -0.352 120.773 121.223 -0.162 0.000 2.093 257 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 257 L C 2.217 178.770 176.870 -0.528 0.000 1.085 257 L CA 0.804 55.281 54.840 -0.605 0.000 0.755 257 L CB -0.333 41.152 42.059 -0.957 0.000 0.904 257 L HN 0.277 nan 8.230 nan 0.000 0.435 258 F N 1.009 120.737 119.950 -0.370 0.000 2.102 258 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 258 F C 2.467 178.180 175.800 -0.144 0.000 1.105 258 F CA 1.384 59.250 58.000 -0.224 0.000 1.239 258 F CB -0.178 38.733 39.000 -0.149 0.000 0.991 258 F HN -0.007 nan 8.300 nan 0.000 0.474 259 A N -0.261 122.588 122.820 0.047 0.000 1.902 259 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 259 A C 2.279 179.808 177.584 -0.091 0.000 1.181 259 A CA 1.899 53.949 52.037 0.022 0.000 0.623 259 A CB -1.381 17.693 19.000 0.125 0.000 0.818 259 A HN 0.278 nan 8.150 nan 0.000 0.443 260 V N -0.246 119.585 119.914 -0.139 0.000 2.407 260 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 260 V C 2.554 178.549 176.094 -0.165 0.000 1.055 260 V CA 2.175 64.396 62.300 -0.132 0.000 1.049 260 V CB -0.638 31.086 31.823 -0.165 0.000 0.662 260 V HN 0.732 nan 8.190 nan 0.000 0.455 261 M N -0.690 118.739 119.600 -0.286 0.000 2.374 261 M HA -0.108 4.371 4.480 -0.002 0.000 0.264 261 M C 1.767 177.906 176.300 -0.269 0.000 1.067 261 M CA 1.525 56.609 55.300 -0.360 0.000 1.103 261 M CB -0.088 32.301 32.600 -0.351 0.000 1.402 261 M HN 0.101 nan 8.290 nan 0.000 0.444 262 K N -0.077 120.159 120.400 -0.274 0.000 2.444 262 K HA 0.192 4.511 4.320 -0.002 0.000 0.193 262 K C 1.110 177.675 176.600 -0.058 0.000 1.024 262 K CA 0.929 57.110 56.287 -0.177 0.000 1.077 262 K CB 0.370 32.757 32.500 -0.188 0.000 0.833 262 K HN 0.606 nan 8.250 nan 0.000 0.517 263 G N 0.599 109.374 108.800 -0.041 0.000 2.184 263 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.206 263 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.206 263 G C 0.104 175.014 174.900 0.017 0.000 0.995 263 G CA -0.121 44.983 45.100 0.007 0.000 0.651 263 G HN 0.073 nan 8.290 nan 0.000 0.511 264 V N 1.722 121.640 119.914 0.008 0.000 2.637 264 V HA 0.444 4.563 4.120 -0.002 0.000 0.296 264 V C 1.327 177.427 176.094 0.010 0.000 1.046 264 V CA 0.098 62.411 62.300 0.021 0.000 1.066 264 V CB 1.431 33.275 31.823 0.036 0.000 0.968 264 V HN 0.297 nan 8.190 nan 0.000 0.483 265 R N 3.545 124.053 120.500 0.014 0.000 2.509 265 R HA 0.425 4.764 4.340 -0.002 0.000 0.297 265 R C -0.738 175.557 176.300 -0.009 0.000 0.951 265 R CA 0.035 56.141 56.100 0.010 0.000 1.103 265 R CB 0.411 30.725 30.300 0.024 0.000 1.283 265 R HN 0.533 nan 8.270 nan 0.000 0.534 266 L N 1.448 122.659 121.223 -0.021 0.000 2.409 266 L HA 0.556 4.895 4.340 -0.002 0.000 0.272 266 L C -0.852 175.963 176.870 -0.091 0.000 0.980 266 L CA -0.587 54.226 54.840 -0.045 0.000 0.826 266 L CB 2.316 44.362 42.059 -0.021 0.000 1.268 266 L HN -0.232 nan 8.230 nan 0.000 0.407 267 L N 3.275 124.400 121.223 -0.163 0.000 2.385 267 L HA 0.576 4.916 4.340 -0.002 0.000 0.273 267 L C -0.336 176.363 176.870 -0.284 0.000 0.990 267 L CA -0.581 54.072 54.840 -0.310 0.000 0.821 267 L CB 2.407 44.155 42.059 -0.517 0.000 1.279 267 L HN 0.551 nan 8.230 nan 0.000 0.412 268 R N 3.246 123.609 120.500 -0.229 0.000 2.198 268 R HA 0.606 4.945 4.340 -0.002 0.000 0.339 268 R C -0.936 175.255 176.300 -0.182 0.000 1.020 268 R CA -0.384 55.624 56.100 -0.154 0.000 0.864 268 R CB 0.938 31.212 30.300 -0.044 0.000 1.105 268 R HN 0.547 nan 8.270 nan 0.000 0.463 269 V N 0.789 120.555 119.914 -0.247 0.000 3.074 269 V HA 0.428 4.547 4.120 -0.002 0.000 0.314 269 V C 0.084 176.054 176.094 -0.206 0.000 1.117 269 V CA -0.658 61.507 62.300 -0.224 0.000 1.014 269 V CB 2.112 33.620 31.823 -0.525 0.000 1.057 269 V HN 0.792 nan 8.190 nan 0.000 0.438 270 H N -0.034 119.036 119.070 -0.001 0.000 2.406 270 H HA 0.228 4.784 4.556 -0.001 0.000 0.304 270 H C 0.047 175.397 175.328 0.037 0.000 1.042 270 H CA 1.103 57.164 56.048 0.021 0.000 1.360 270 H CB 0.698 30.480 29.762 0.034 0.000 1.448 270 H HN 0.806 nan 8.280 nan 0.000 0.553 271 D N 1.904 122.429 120.400 0.208 0.000 2.468 271 D HA 0.074 4.714 4.640 -0.002 0.000 0.218 271 D C 1.281 177.704 176.300 0.204 0.000 1.155 271 D CA -0.118 53.983 54.000 0.169 0.000 0.924 271 D CB 1.005 41.892 40.800 0.144 0.000 1.029 271 D HN -0.091 nan 8.370 nan 0.000 0.515 272 V N 4.625 124.601 119.914 0.103 0.000 2.295 272 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 272 V C 2.660 178.819 176.094 0.109 0.000 1.049 272 V CA 1.642 63.989 62.300 0.078 0.000 1.024 272 V CB -0.493 31.342 31.823 0.021 0.000 0.648 272 V HN 0.536 nan 8.190 nan 0.000 0.447 273 R N 0.291 120.838 120.500 0.078 0.000 2.083 273 R HA -0.207 4.132 4.340 -0.002 0.000 0.237 273 R C 2.326 178.664 176.300 0.063 0.000 1.137 273 R CA 1.816 57.953 56.100 0.060 0.000 0.951 273 R CB -0.518 29.806 30.300 0.040 0.000 0.851 273 R HN 0.488 nan 8.270 nan 0.000 0.434 274 A N 0.244 123.098 122.820 0.057 0.000 1.908 274 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 274 A C 1.794 179.342 177.584 -0.061 0.000 1.181 274 A CA 1.943 53.969 52.037 -0.020 0.000 0.627 274 A CB -0.781 18.165 19.000 -0.089 0.000 0.818 274 A HN 0.551 nan 8.150 nan 0.000 0.445 275 H N -1.220 117.865 119.070 0.026 0.000 2.395 275 H HA 0.057 4.612 4.556 -0.002 0.000 0.299 275 H C 2.348 177.693 175.328 0.028 0.000 1.070 275 H CA 1.233 57.298 56.048 0.028 0.000 1.356 275 H CB 0.020 29.793 29.762 0.017 0.000 1.401 275 H HN 0.243 nan 8.280 nan 0.000 0.524 276 R N 0.929 121.510 120.500 0.134 0.000 2.081 276 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 276 R C 1.948 178.292 176.300 0.073 0.000 1.131 276 R CA 1.281 57.433 56.100 0.087 0.000 0.960 276 R CB -0.219 30.118 30.300 0.062 0.000 0.856 276 R HN 0.569 nan 8.270 nan 0.000 0.436 277 E N 0.142 120.378 120.200 0.060 0.000 2.031 277 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 277 E C 2.022 178.662 176.600 0.067 0.000 0.994 277 E CA 1.304 57.736 56.400 0.053 0.000 0.800 277 E CB -0.141 29.583 29.700 0.040 0.000 0.752 277 E HN 0.312 nan 8.360 nan 0.000 0.447 278 A N 1.120 123.971 122.820 0.052 0.000 1.902 278 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 278 A C 2.195 179.866 177.584 0.144 0.000 1.181 278 A CA 1.159 53.239 52.037 0.072 0.000 0.623 278 A CB -0.668 18.326 19.000 -0.010 0.000 0.818 278 A HN 0.142 nan 8.150 nan 0.000 0.443 279 L N -0.713 120.589 121.223 0.131 0.000 2.141 279 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 279 L C 2.784 179.757 176.870 0.172 0.000 1.094 279 L CA 0.797 55.744 54.840 0.178 0.000 0.763 279 L CB -0.707 41.431 42.059 0.132 0.000 0.908 279 L HN 0.499 nan 8.230 nan 0.000 0.437 280 G N -0.356 108.517 108.800 0.122 0.000 2.442 280 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.219 280 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.219 280 G C 1.542 176.504 174.900 0.103 0.000 1.141 280 G CA 1.074 46.231 45.100 0.096 0.000 0.763 280 G HN 0.206 nan 8.290 nan 0.000 0.554 281 V N -0.413 119.578 119.914 0.128 0.000 2.331 281 V HA -0.041 4.078 4.120 -0.002 0.000 0.242 281 V C 2.274 178.457 176.094 0.148 0.000 1.034 281 V CA 1.342 63.715 62.300 0.121 0.000 1.027 281 V CB -0.663 31.239 31.823 0.131 0.000 0.667 281 V HN 0.597 nan 8.190 nan 0.000 0.457 282 W N 1.454 122.782 121.300 0.048 0.000 2.317 282 W HA -0.216 4.443 4.660 -0.001 0.000 0.318 282 W C 2.305 178.876 176.519 0.087 0.000 1.227 282 W CA 2.344 59.725 57.345 0.061 0.000 1.269 282 W CB -0.153 29.328 29.460 0.036 0.000 1.155 282 W HN 0.385 nan 8.180 nan 0.000 0.484 283 E N -0.166 120.172 120.200 0.231 0.000 2.204 283 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 283 E C 2.256 178.887 176.600 0.052 0.000 0.989 283 E CA 0.952 57.441 56.400 0.149 0.000 0.824 283 E CB -0.282 29.517 29.700 0.163 0.000 0.756 283 E HN 0.229 nan 8.360 nan 0.000 0.477 284 A N 0.727 123.566 122.820 0.031 0.000 1.970 284 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 284 A C 2.056 179.611 177.584 -0.049 0.000 1.170 284 A CA 0.685 52.722 52.037 -0.001 0.000 0.645 284 A CB -0.177 18.828 19.000 0.010 0.000 0.816 284 A HN 0.101 nan 8.150 nan 0.000 0.447 285 L N -2.772 118.390 121.223 -0.102 0.000 2.084 285 L HA 0.023 4.362 4.340 -0.002 0.000 0.202 285 L C 1.290 178.030 176.870 -0.217 0.000 1.074 285 L CA 0.655 55.392 54.840 -0.172 0.000 0.757 285 L CB -0.363 41.547 42.059 -0.247 0.000 0.918 285 L HN 0.454 nan 8.230 nan 0.000 0.444 286 Y N 1.516 121.543 120.300 -0.455 0.000 2.724 286 Y HA 0.411 4.960 4.550 -0.001 0.000 0.354 286 Y C 0.445 176.236 175.900 -0.181 0.000 1.270 286 Y CA 0.208 58.074 58.100 -0.390 0.000 1.902 286 Y CB -0.533 37.576 38.460 -0.585 0.000 1.981 286 Y HN 0.154 nan 8.280 nan 0.000 0.428 287 G N 0.000 108.713 108.800 -0.145 0.000 5.446 287 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 287 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 287 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 287 G HN 0.000 nan 8.290 nan 0.000 0.925