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 3lvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGAELFTG IVPILIELNG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ HDFFKSAMPE GYIQERTIFF DATA SEQUENCE EDDGNYKSRA EVKFEGDTLV NRIELTGTDF KEDGNILGNK MEYNYNAHNV DATA SEQUENCE YIMTDKAKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMIY FEFVTAAAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 S N -0.505 115.148 115.700 -0.079 0.000 2.618 2 S HA 0.526 4.990 4.470 -0.010 0.000 0.277 2 S C -0.258 174.315 174.600 -0.044 0.000 1.138 2 S CA -0.751 57.408 58.200 -0.069 0.000 0.844 2 S CB 2.357 65.502 63.200 -0.092 0.000 1.127 2 S HN 0.760 nan 8.310 nan 0.000 0.474 3 K N 0.874 121.251 120.400 -0.039 0.000 2.057 3 K HA -0.004 4.310 4.320 -0.010 0.000 0.207 3 K C 2.149 178.738 176.600 -0.018 0.000 1.049 3 K CA 1.633 57.901 56.287 -0.031 0.000 0.931 3 K CB -0.816 31.662 32.500 -0.036 0.000 0.714 3 K HN 0.784 nan 8.250 nan 0.000 0.440 4 G N 1.025 109.822 108.800 -0.006 0.000 2.432 4 G HA2 -0.262 3.692 3.960 -0.010 0.000 0.219 4 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.219 4 G C 1.577 176.573 174.900 0.159 0.000 1.135 4 G CA 0.872 46.005 45.100 0.055 0.000 0.767 4 G HN 0.354 nan 8.290 nan 0.000 0.550 5 A N 0.735 123.608 122.820 0.088 0.000 2.019 5 A HA -0.014 4.300 4.320 -0.010 0.000 0.219 5 A C 2.157 179.846 177.584 0.174 0.000 1.164 5 A CA 1.741 53.852 52.037 0.124 0.000 0.644 5 A CB -0.216 18.782 19.000 -0.004 0.000 0.805 5 A HN 0.291 nan 8.150 nan 0.000 0.449 6 E N 0.095 120.342 120.200 0.078 0.000 2.268 6 E HA -0.094 4.250 4.350 -0.010 0.000 0.195 6 E C 1.654 178.256 176.600 0.003 0.000 0.995 6 E CA 0.589 57.008 56.400 0.032 0.000 0.836 6 E CB -0.343 29.349 29.700 -0.013 0.000 0.763 6 E HN 0.724 nan 8.360 nan 0.000 0.491 7 L N -0.731 120.476 121.223 -0.027 0.000 2.551 7 L HA -0.007 4.327 4.340 -0.010 0.000 0.228 7 L C 1.073 177.746 176.870 -0.328 0.000 1.153 7 L CA 0.431 55.102 54.840 -0.281 0.000 0.851 7 L CB -0.148 41.546 42.059 -0.609 0.000 0.959 7 L HN 0.004 nan 8.230 nan 0.000 0.451 8 F N -1.566 118.407 119.950 0.037 0.000 2.683 8 F HA 0.058 4.579 4.527 -0.009 0.000 0.306 8 F C 2.154 178.005 175.800 0.086 0.000 1.102 8 F CA 0.072 58.127 58.000 0.092 0.000 1.244 8 F CB -0.036 38.986 39.000 0.035 0.000 1.029 8 F HN -0.015 nan 8.300 nan 0.000 0.545 9 T N -2.807 111.846 114.554 0.165 0.000 3.055 9 T HA 0.219 4.563 4.350 -0.010 0.000 0.265 9 T C 1.305 176.069 174.700 0.107 0.000 1.111 9 T CA 0.774 62.942 62.100 0.113 0.000 1.118 9 T CB -0.187 68.718 68.868 0.062 0.000 0.909 9 T HN 0.196 nan 8.240 nan 0.000 0.501 10 G N 0.949 109.815 108.800 0.111 0.000 3.008 10 G HA2 0.599 4.553 3.960 -0.010 0.000 0.181 10 G HA3 0.599 4.553 3.960 -0.010 0.000 0.181 10 G C -0.872 174.117 174.900 0.148 0.000 1.309 10 G CA -0.932 44.232 45.100 0.107 0.000 1.009 10 G HN 0.265 nan 8.290 nan 0.000 0.584 11 I N 1.346 121.984 120.570 0.114 0.000 2.321 11 I HA 0.353 4.517 4.170 -0.010 0.000 0.291 11 I C -0.294 175.884 176.117 0.101 0.000 0.998 11 I CA -0.653 60.712 61.300 0.108 0.000 1.227 11 I CB 0.804 38.841 38.000 0.061 0.000 1.368 11 I HN -0.098 nan 8.210 nan 0.000 0.466 12 V N 9.009 129.012 119.914 0.149 0.000 2.398 12 V HA 0.382 4.496 4.120 -0.010 0.000 0.286 12 V C -2.048 174.083 176.094 0.061 0.000 1.026 12 V CA -1.648 60.753 62.300 0.168 0.000 0.868 12 V CB 1.816 33.860 31.823 0.368 0.000 0.982 12 V HN 0.580 nan 8.190 nan 0.000 0.443 13 P HA 0.396 nan 4.420 nan 0.000 0.275 13 P C -0.881 176.400 177.300 -0.032 0.000 1.228 13 P CA -0.049 63.037 63.100 -0.024 0.000 0.786 13 P CB 1.235 32.929 31.700 -0.010 0.000 0.927 14 I N 2.286 122.804 120.570 -0.086 0.000 2.545 14 I HA 0.406 4.570 4.170 -0.010 0.000 0.292 14 I C -0.339 175.731 176.117 -0.077 0.000 1.040 14 I CA -1.088 60.165 61.300 -0.078 0.000 1.068 14 I CB 2.128 40.045 38.000 -0.138 0.000 1.251 14 I HN 0.179 nan 8.210 nan 0.000 0.424 15 L N 7.571 128.766 121.223 -0.046 0.000 2.385 15 L HA 0.695 5.029 4.340 -0.010 0.000 0.273 15 L C -1.353 175.521 176.870 0.007 0.000 0.990 15 L CA -0.130 54.692 54.840 -0.031 0.000 0.821 15 L CB 1.630 43.676 42.059 -0.021 0.000 1.279 15 L HN 0.429 nan 8.230 nan 0.000 0.412 16 I N 3.852 124.447 120.570 0.041 0.000 2.545 16 I HA 0.486 4.650 4.170 -0.010 0.000 0.292 16 I C -0.796 175.396 176.117 0.125 0.000 1.040 16 I CA -0.498 60.871 61.300 0.115 0.000 1.068 16 I CB 2.116 40.267 38.000 0.251 0.000 1.251 16 I HN 0.590 nan 8.210 nan 0.000 0.424 17 E N 6.415 126.674 120.200 0.099 0.000 2.246 17 E HA 0.595 4.939 4.350 -0.010 0.000 0.266 17 E C -1.459 175.180 176.600 0.064 0.000 0.880 17 E CA -0.699 55.751 56.400 0.082 0.000 0.762 17 E CB 3.418 33.146 29.700 0.047 0.000 1.180 17 E HN 0.393 nan 8.360 nan 0.000 0.416 18 L N 3.023 124.283 121.223 0.062 0.000 2.410 18 L HA 0.534 4.868 4.340 -0.010 0.000 0.270 18 L C -1.531 175.306 176.870 -0.055 0.000 0.983 18 L CA -0.691 54.154 54.840 0.009 0.000 0.822 18 L CB 1.466 43.544 42.059 0.031 0.000 1.285 18 L HN 0.416 nan 8.230 nan 0.000 0.409 19 N N 3.398 122.021 118.700 -0.128 0.000 2.372 19 N HA 0.657 5.391 4.740 -0.010 0.000 0.291 19 N C -0.588 174.674 175.510 -0.412 0.000 1.024 19 N CA -0.344 52.562 53.050 -0.241 0.000 0.873 19 N CB 2.221 40.606 38.487 -0.169 0.000 1.206 19 N HN 0.804 nan 8.380 nan 0.000 0.486 20 G N -0.048 108.251 108.800 -0.834 0.000 2.519 20 G HA2 0.437 4.391 3.960 -0.010 0.000 0.307 20 G HA3 0.437 4.391 3.960 -0.010 0.000 0.307 20 G C -1.478 172.835 174.900 -0.979 0.000 1.266 20 G CA -0.288 44.140 45.100 -1.120 0.000 0.970 20 G HN 0.398 nan 8.290 nan 0.000 0.481 21 D N 0.614 120.709 120.400 -0.509 0.000 2.478 21 D HA 0.366 5.000 4.640 -0.010 0.000 0.240 21 D C -1.278 174.990 176.300 -0.053 0.000 1.364 21 D CA -0.207 53.663 54.000 -0.217 0.000 0.987 21 D CB 1.927 42.636 40.800 -0.152 0.000 1.328 21 D HN 0.158 nan 8.370 nan 0.000 0.584 22 V N 5.099 125.075 119.914 0.103 0.000 2.376 22 V HA 0.387 4.501 4.120 -0.010 0.000 0.287 22 V C 0.924 177.133 176.094 0.191 0.000 1.015 22 V CA -0.792 61.596 62.300 0.146 0.000 0.834 22 V CB 1.177 33.057 31.823 0.094 0.000 1.001 22 V HN 0.760 nan 8.190 nan 0.000 0.428 23 N N 3.993 122.810 118.700 0.194 0.000 2.721 23 N HA -0.263 4.471 4.740 -0.010 0.000 0.249 23 N C 1.194 176.683 175.510 -0.036 0.000 1.072 23 N CA 0.729 53.862 53.050 0.139 0.000 0.710 23 N CB -0.540 38.077 38.487 0.217 0.000 0.993 23 N HN 1.372 nan 8.380 nan 0.000 0.547 24 G N -0.887 107.886 108.800 -0.045 0.000 2.199 24 G HA2 -0.310 3.644 3.960 -0.010 0.000 0.254 24 G HA3 -0.310 3.644 3.960 -0.010 0.000 0.254 24 G C -0.142 174.653 174.900 -0.176 0.000 0.982 24 G CA 0.568 45.589 45.100 -0.132 0.000 0.632 24 G HN 0.716 nan 8.290 nan 0.000 0.529 25 H N 1.426 120.517 119.070 0.035 0.000 2.800 25 H HA 0.524 5.074 4.556 -0.010 0.000 0.291 25 H C 0.548 175.938 175.328 0.104 0.000 1.076 25 H CA 0.139 56.223 56.048 0.060 0.000 1.452 25 H CB 0.690 30.485 29.762 0.054 0.000 1.461 25 H HN 0.232 nan 8.280 nan 0.000 0.488 26 K N 3.903 124.390 120.400 0.146 0.000 2.130 26 K HA 0.416 4.731 4.320 -0.010 0.000 0.268 26 K C -0.929 175.750 176.600 0.131 0.000 0.983 26 K CA -0.630 55.666 56.287 0.015 0.000 0.893 26 K CB 1.180 33.650 32.500 -0.051 0.000 1.066 26 K HN 0.466 nan 8.250 nan 0.000 0.450 27 F N -2.314 117.598 119.950 -0.064 0.000 2.693 27 F HA 0.569 5.090 4.527 -0.010 0.000 0.309 27 F C -0.992 174.767 175.800 -0.069 0.000 1.129 27 F CA -1.010 56.944 58.000 -0.077 0.000 0.948 27 F CB 1.391 40.312 39.000 -0.132 0.000 1.315 27 F HN 0.221 nan 8.300 nan 0.000 0.447 28 S N 0.771 116.544 115.700 0.121 0.000 2.548 28 S HA 0.864 5.328 4.470 -0.010 0.000 0.286 28 S C -1.385 173.319 174.600 0.173 0.000 1.098 28 S CA -0.768 57.471 58.200 0.066 0.000 0.930 28 S CB 2.226 65.442 63.200 0.026 0.000 1.070 28 S HN 0.625 nan 8.310 nan 0.000 0.480 29 V N 1.658 121.674 119.914 0.170 0.000 2.709 29 V HA 0.715 4.829 4.120 -0.010 0.000 0.308 29 V C -0.347 175.885 176.094 0.231 0.000 1.062 29 V CA -0.585 61.863 62.300 0.247 0.000 0.901 29 V CB 2.087 34.080 31.823 0.282 0.000 1.003 29 V HN 0.807 nan 8.190 nan 0.000 0.425 30 S N 2.238 118.092 115.700 0.258 0.000 2.503 30 S HA 0.901 5.365 4.470 -0.010 0.000 0.301 30 S C -0.173 174.573 174.600 0.244 0.000 1.087 30 S CA 0.056 58.377 58.200 0.201 0.000 1.042 30 S CB 1.588 64.859 63.200 0.119 0.000 1.043 30 S HN 1.220 nan 8.310 nan 0.000 0.489 31 G N 2.120 111.013 108.800 0.155 0.000 2.619 31 G HA2 0.711 4.665 3.960 -0.010 0.000 0.296 31 G HA3 0.711 4.665 3.960 -0.010 0.000 0.296 31 G C -1.721 173.061 174.900 -0.197 0.000 1.334 31 G CA -0.838 44.180 45.100 -0.137 0.000 0.934 31 G HN 0.789 nan 8.290 nan 0.000 0.476 32 E N -0.323 119.685 120.200 -0.320 0.000 2.390 32 E HA 0.785 5.129 4.350 -0.010 0.000 0.277 32 E C -0.145 176.284 176.600 -0.285 0.000 0.939 32 E CA -0.832 55.432 56.400 -0.227 0.000 0.769 32 E CB 2.203 31.816 29.700 -0.145 0.000 1.251 32 E HN 1.332 nan 8.360 nan 0.000 0.450 33 G N 1.170 109.832 108.800 -0.229 0.000 2.452 33 G HA2 0.354 4.308 3.960 -0.010 0.000 0.224 33 G HA3 0.354 4.308 3.960 -0.010 0.000 0.224 33 G C -1.676 173.097 174.900 -0.212 0.000 1.208 33 G CA -0.139 44.819 45.100 -0.237 0.000 0.946 33 G HN 0.861 nan 8.290 nan 0.000 0.481 34 E N -1.237 118.811 120.200 -0.252 0.000 2.412 34 E HA 0.618 4.962 4.350 -0.010 0.000 0.279 34 E C -0.577 175.784 176.600 -0.397 0.000 0.984 34 E CA -0.844 55.401 56.400 -0.257 0.000 0.788 34 E CB 1.871 31.483 29.700 -0.147 0.000 1.277 34 E HN 1.259 nan 8.360 nan 0.000 0.455 35 G N 0.476 108.956 108.800 -0.534 0.000 2.524 35 G HA2 0.468 4.422 3.960 -0.010 0.000 0.310 35 G HA3 0.468 4.422 3.960 -0.010 0.000 0.310 35 G C -1.572 173.274 174.900 -0.090 0.000 1.279 35 G CA -0.521 44.138 45.100 -0.736 0.000 0.974 35 G HN 0.465 nan 8.290 nan 0.000 0.484 36 D N 1.229 121.679 120.400 0.084 0.000 2.378 36 D HA 0.444 5.078 4.640 -0.010 0.000 0.265 36 D C 1.123 177.605 176.300 0.303 0.000 1.229 36 D CA -0.147 53.992 54.000 0.231 0.000 0.914 36 D CB 1.114 42.025 40.800 0.184 0.000 1.140 36 D HN 0.361 nan 8.370 nan 0.000 0.516 37 A N 2.021 125.086 122.820 0.409 0.000 2.067 37 A HA -0.072 4.242 4.320 -0.010 0.000 0.219 37 A C 1.956 179.627 177.584 0.145 0.000 1.158 37 A CA 1.272 53.491 52.037 0.303 0.000 0.661 37 A CB -0.288 18.878 19.000 0.278 0.000 0.801 37 A HN 0.503 nan 8.150 nan 0.000 0.452 38 T N -1.267 113.338 114.554 0.084 0.000 2.759 38 T HA -0.150 4.194 4.350 -0.010 0.000 0.269 38 T C 1.176 175.671 174.700 -0.342 0.000 1.042 38 T CA 1.816 63.820 62.100 -0.160 0.000 1.140 38 T CB -0.361 68.346 68.868 -0.269 0.000 0.864 38 T HN 0.666 nan 8.240 nan 0.000 0.455 39 Y N -0.198 120.165 120.300 0.105 0.000 2.444 39 Y HA 0.437 4.982 4.550 -0.010 0.000 0.249 39 Y C 1.715 177.674 175.900 0.098 0.000 1.134 39 Y CA -0.400 57.756 58.100 0.093 0.000 1.261 39 Y CB 0.296 38.811 38.460 0.091 0.000 1.143 39 Y HN 0.250 nan 8.280 nan 0.000 0.523 40 G N 1.266 110.186 108.800 0.201 0.000 2.182 40 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.248 40 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.248 40 G C -0.124 174.841 174.900 0.109 0.000 1.042 40 G CA -0.140 45.050 45.100 0.150 0.000 0.775 40 G HN 0.289 nan 8.290 nan 0.000 0.501 41 K N -0.591 119.859 120.400 0.082 0.000 2.259 41 K HA 0.784 5.098 4.320 -0.010 0.000 0.252 41 K C -0.152 176.345 176.600 -0.172 0.000 0.936 41 K CA -0.741 55.480 56.287 -0.111 0.000 0.810 41 K CB 2.059 34.535 32.500 -0.039 0.000 1.143 41 K HN 0.145 nan 8.250 nan 0.000 0.427 42 L N 1.625 122.654 121.223 -0.323 0.000 2.401 42 L HA 0.488 4.822 4.340 -0.010 0.000 0.266 42 L C -0.618 176.040 176.870 -0.355 0.000 0.991 42 L CA -0.761 53.889 54.840 -0.316 0.000 0.818 42 L CB 2.517 44.441 42.059 -0.224 0.000 1.321 42 L HN 0.765 nan 8.230 nan 0.000 0.413 43 T N 1.138 115.495 114.554 -0.329 0.000 2.881 43 T HA 0.764 5.108 4.350 -0.010 0.000 0.291 43 T C -0.824 173.649 174.700 -0.379 0.000 0.990 43 T CA -0.643 61.212 62.100 -0.409 0.000 0.976 43 T CB 1.314 69.990 68.868 -0.319 0.000 0.970 43 T HN 0.323 nan 8.240 nan 0.000 0.438 44 L N 2.020 122.997 121.223 -0.409 0.000 2.409 44 L HA 0.679 5.013 4.340 -0.010 0.000 0.262 44 L C -0.453 176.097 176.870 -0.532 0.000 0.992 44 L CA -1.059 53.498 54.840 -0.472 0.000 0.817 44 L CB 2.773 44.522 42.059 -0.517 0.000 1.350 44 L HN 0.656 nan 8.230 nan 0.000 0.411 45 K N 1.906 121.962 120.400 -0.573 0.000 2.323 45 K HA 0.641 4.955 4.320 -0.010 0.000 0.259 45 K C -1.741 174.532 176.600 -0.545 0.000 0.947 45 K CA -0.399 55.637 56.287 -0.418 0.000 0.819 45 K CB 1.165 33.524 32.500 -0.234 0.000 1.109 45 K HN 0.288 nan 8.250 nan 0.000 0.429 46 F N 4.391 124.287 119.950 -0.091 0.000 2.480 46 F HA 0.527 5.048 4.527 -0.011 0.000 0.329 46 F C -0.001 175.817 175.800 0.029 0.000 1.091 46 F CA -0.777 57.207 58.000 -0.027 0.000 0.972 46 F CB 1.417 40.386 39.000 -0.051 0.000 1.150 46 F HN 0.247 nan 8.300 nan 0.000 0.467 47 I N 2.037 122.823 120.570 0.361 0.000 2.545 47 I HA 0.254 4.418 4.170 -0.010 0.000 0.292 47 I C -0.895 175.493 176.117 0.451 0.000 1.040 47 I CA -0.830 60.684 61.300 0.358 0.000 1.068 47 I CB 1.971 40.087 38.000 0.193 0.000 1.251 47 I HN 0.576 nan 8.210 nan 0.000 0.424 48 C N 5.108 124.697 119.300 0.481 0.000 2.416 48 C HA 0.175 4.629 4.460 -0.010 0.000 0.355 48 C C 1.827 176.931 174.990 0.189 0.000 1.211 48 C CA -0.082 59.106 59.018 0.283 0.000 1.699 48 C CB -0.903 26.927 27.740 0.148 0.000 2.310 48 C HN 0.978 nan 8.230 nan 0.000 0.539 49 T N 0.916 115.565 114.554 0.160 0.000 3.088 49 T HA -0.086 4.258 4.350 -0.010 0.000 0.259 49 T C 1.296 176.047 174.700 0.085 0.000 1.122 49 T CA 1.398 63.565 62.100 0.113 0.000 1.095 49 T CB -0.398 68.528 68.868 0.097 0.000 0.930 49 T HN 0.831 nan 8.240 nan 0.000 0.508 50 T N -2.044 112.563 114.554 0.089 0.000 3.107 50 T HA 0.594 4.938 4.350 -0.010 0.000 0.249 50 T C 1.364 176.099 174.700 0.058 0.000 1.096 50 T CA 0.190 62.332 62.100 0.069 0.000 1.012 50 T CB 0.062 68.978 68.868 0.080 0.000 0.977 50 T HN 0.816 nan 8.240 nan 0.000 0.527 51 G N 1.471 110.308 108.800 0.062 0.000 2.246 51 G HA2 -0.011 3.943 3.960 -0.010 0.000 0.196 51 G HA3 -0.011 3.943 3.960 -0.010 0.000 0.196 51 G C -1.105 173.816 174.900 0.036 0.000 1.180 51 G CA -0.511 44.617 45.100 0.047 0.000 1.291 51 G HN 0.550 nan 8.290 nan 0.000 0.508 52 K N 1.121 121.521 120.400 -0.000 0.000 2.276 52 K HA 0.635 4.949 4.320 -0.010 0.000 0.283 52 K C 0.395 176.912 176.600 -0.138 0.000 1.044 52 K CA -0.508 55.753 56.287 -0.043 0.000 0.944 52 K CB 0.802 33.271 32.500 -0.051 0.000 1.012 52 K HN 0.501 nan 8.250 nan 0.000 0.472 53 L N 7.509 128.582 121.223 -0.251 0.000 2.410 53 L HA 0.219 4.553 4.340 -0.010 0.000 0.273 53 L C -1.457 175.103 176.870 -0.516 0.000 1.152 53 L CA -1.385 53.136 54.840 -0.532 0.000 0.855 53 L CB 1.156 42.679 42.059 -0.893 0.000 1.129 53 L HN 0.786 nan 8.230 nan 0.000 0.463 54 P HA 0.025 nan 4.420 nan 0.000 0.255 54 P C -0.200 176.787 177.300 -0.522 0.000 1.248 54 P CA 0.355 63.165 63.100 -0.484 0.000 0.807 54 P CB 0.276 31.724 31.700 -0.419 0.000 1.150 55 V N -4.819 114.718 119.914 -0.628 0.000 3.126 55 V HA 0.730 4.844 4.120 -0.010 0.000 0.314 55 V C -3.171 172.644 176.094 -0.465 0.000 1.138 55 V CA -3.309 58.684 62.300 -0.512 0.000 1.034 55 V CB 1.315 32.835 31.823 -0.505 0.000 1.075 55 V HN -0.346 nan 8.190 nan 0.000 0.442 56 P HA 0.237 nan 4.420 nan 0.000 0.275 56 P C -0.157 177.072 177.300 -0.118 0.000 1.227 56 P CA 0.145 63.148 63.100 -0.163 0.000 0.781 56 P CB 0.446 32.093 31.700 -0.089 0.000 0.906 57 W N 4.047 125.347 121.300 0.000 0.000 2.321 57 W HA -0.153 4.501 4.660 -0.011 0.000 0.306 57 W C -0.668 175.877 176.519 0.044 0.000 1.217 57 W CA 1.441 58.803 57.345 0.028 0.000 1.257 57 W CB -2.379 27.190 29.460 0.181 0.000 1.145 57 W HN 0.547 nan 8.180 nan 0.000 0.509 58 P HA -0.194 nan 4.420 nan 0.000 0.219 58 P C 1.627 179.156 177.300 0.382 0.000 1.146 58 P CA 2.725 66.052 63.100 0.378 0.000 0.808 58 P CB -0.542 31.371 31.700 0.356 0.000 0.779 59 T N -3.571 111.084 114.554 0.169 0.000 3.007 59 T HA -0.048 4.296 4.350 -0.010 0.000 0.270 59 T C 1.500 176.464 174.700 0.440 0.000 1.107 59 T CA 0.915 63.171 62.100 0.260 0.000 1.118 59 T CB -0.987 67.900 68.868 0.032 0.000 0.889 59 T HN 0.084 nan 8.240 nan 0.000 0.506 60 L N 0.236 121.614 121.223 0.259 0.000 2.585 60 L HA 0.250 4.584 4.340 -0.010 0.000 0.226 60 L C 2.535 179.435 176.870 0.050 0.000 1.113 60 L CA -0.134 54.804 54.840 0.165 0.000 0.876 60 L CB -0.144 41.926 42.059 0.018 0.000 1.072 60 L HN 0.110 nan 8.230 nan 0.000 0.468 61 V N 0.698 120.632 119.914 0.033 0.000 2.287 61 V HA -0.324 3.790 4.120 -0.010 0.000 0.248 61 V C 2.796 178.803 176.094 -0.145 0.000 1.053 61 V CA 2.778 64.921 62.300 -0.262 0.000 1.027 61 V CB -0.873 30.662 31.823 -0.480 0.000 0.646 61 V HN 0.677 nan 8.190 nan 0.000 0.447 62 T N -3.378 111.255 114.554 0.131 0.000 2.867 62 T HA -0.181 4.163 4.350 -0.010 0.000 0.268 62 T C 1.747 176.564 174.700 0.195 0.000 1.057 62 T CA 1.874 64.099 62.100 0.208 0.000 1.136 62 T CB -0.592 68.534 68.868 0.429 0.000 0.874 62 T HN 0.461 nan 8.240 nan 0.000 0.466 63 T N 1.979 116.643 114.554 0.184 0.000 2.812 63 T HA 0.248 4.592 4.350 -0.010 0.000 0.264 63 T C 1.014 175.756 174.700 0.070 0.000 1.042 63 T CA 0.432 62.620 62.100 0.146 0.000 1.140 63 T CB -0.403 68.548 68.868 0.138 0.000 0.870 63 T HN 0.302 nan 8.240 nan 0.000 0.445 69 Q N 0.405 120.152 119.800 -0.089 0.000 2.488 69 Q HA -0.043 4.291 4.340 -0.010 0.000 0.211 69 Q C 2.081 177.729 176.000 -0.586 0.000 0.967 69 Q CA 1.578 57.085 55.803 -0.493 0.000 0.926 69 Q CB 0.040 28.139 28.738 -1.064 0.000 0.992 69 Q HN 1.127 nan 8.270 nan 0.000 0.506 70 C N -1.313 117.805 119.300 -0.304 0.000 2.430 70 C HA -0.031 4.423 4.460 -0.010 0.000 0.288 70 C C 1.560 176.126 174.990 -0.707 0.000 1.448 70 C CA -0.208 58.545 59.018 -0.441 0.000 1.784 70 C CB -1.413 26.070 27.740 -0.429 0.000 1.776 70 C HN 0.257 nan 8.230 nan 0.000 0.547 71 F N 1.943 121.820 119.950 -0.123 0.000 2.732 71 F HA 0.222 4.744 4.527 -0.009 0.000 0.303 71 F C 1.521 177.308 175.800 -0.021 0.000 1.110 71 F CA -0.086 57.897 58.000 -0.027 0.000 1.355 71 F CB -0.478 38.551 39.000 0.049 0.000 1.081 71 F HN 0.025 nan 8.300 nan 0.000 0.565 72 S N 1.099 116.835 115.700 0.060 0.000 2.560 72 S HA 0.047 4.511 4.470 -0.010 0.000 0.284 72 S C 0.555 175.223 174.600 0.114 0.000 1.327 72 S CA -0.548 57.692 58.200 0.068 0.000 1.055 72 S CB 0.453 63.693 63.200 0.065 0.000 0.868 72 S HN 0.288 nan 8.310 nan 0.000 0.506 73 R N 2.202 122.733 120.500 0.051 0.000 2.296 73 R HA 0.125 4.459 4.340 -0.010 0.000 0.323 73 R C -1.528 174.748 176.300 -0.039 0.000 1.067 73 R CA -0.072 56.053 56.100 0.041 0.000 0.946 73 R CB 0.109 30.422 30.300 0.021 0.000 0.991 73 R HN 0.568 nan 8.270 nan 0.000 0.448 74 Y N 6.605 126.875 120.300 -0.051 0.000 2.353 74 Y HA 0.306 4.851 4.550 -0.008 0.000 0.340 74 Y C -1.786 174.053 175.900 -0.101 0.000 0.972 74 Y CA -2.395 55.656 58.100 -0.081 0.000 1.157 74 Y CB 1.442 39.855 38.460 -0.078 0.000 1.157 74 Y HN 0.616 nan 8.280 nan 0.000 0.495 75 P HA -0.040 nan 4.420 nan 0.000 0.268 75 P C 0.344 177.609 177.300 -0.057 0.000 1.208 75 P CA 0.155 63.218 63.100 -0.063 0.000 0.777 75 P CB 0.946 32.571 31.700 -0.124 0.000 0.875 76 D N 0.508 120.927 120.400 0.032 0.000 2.149 76 D HA -0.214 4.420 4.640 -0.010 0.000 0.194 76 D C 1.544 177.868 176.300 0.040 0.000 1.001 76 D CA 1.607 55.633 54.000 0.043 0.000 0.849 76 D CB -0.612 40.230 40.800 0.070 0.000 0.939 76 D HN 0.631 nan 8.370 nan 0.000 0.449 77 H N -0.935 118.150 119.070 0.026 0.000 2.563 77 H HA 0.075 4.625 4.556 -0.009 0.000 0.272 77 H C 1.139 176.501 175.328 0.058 0.000 1.005 77 H CA 0.481 56.547 56.048 0.029 0.000 1.171 77 H CB -0.096 29.684 29.762 0.030 0.000 1.351 77 H HN 0.146 nan 8.280 nan 0.000 0.602 78 M N 0.376 119.806 119.600 -0.283 0.000 2.313 78 M HA 0.150 4.624 4.480 -0.010 0.000 0.273 78 M C 1.334 177.647 176.300 0.022 0.000 1.049 78 M CA -0.029 55.225 55.300 -0.076 0.000 1.004 78 M CB 0.454 32.959 32.600 -0.160 0.000 1.461 78 M HN 0.116 nan 8.290 nan 0.000 0.514 79 K N 1.246 121.613 120.400 -0.055 0.000 2.280 79 K HA -0.137 4.177 4.320 -0.010 0.000 0.202 79 K C 1.976 178.444 176.600 -0.220 0.000 1.047 79 K CA 1.011 57.236 56.287 -0.103 0.000 0.942 79 K CB 0.034 32.491 32.500 -0.072 0.000 0.739 79 K HN 0.418 nan 8.250 nan 0.000 0.457 80 Q N 0.071 119.693 119.800 -0.296 0.000 2.500 80 Q HA -0.154 4.180 4.340 -0.010 0.000 0.213 80 Q C 0.250 175.961 176.000 -0.482 0.000 0.974 80 Q CA 1.548 57.114 55.803 -0.394 0.000 0.918 80 Q CB -0.235 28.241 28.738 -0.437 0.000 0.980 80 Q HN 0.584 nan 8.270 nan 0.000 0.505 81 H N -0.068 118.900 119.070 -0.169 0.000 2.594 81 H HA 0.192 4.742 4.556 -0.010 0.000 0.279 81 H C -0.498 174.646 175.328 -0.307 0.000 1.042 81 H CA -0.178 55.756 56.048 -0.189 0.000 1.177 81 H CB 0.565 30.160 29.762 -0.279 0.000 1.524 81 H HN 0.115 nan 8.280 nan 0.000 0.537 82 D N 0.669 120.766 120.400 -0.505 0.000 2.522 82 D HA -0.062 4.572 4.640 -0.010 0.000 0.218 82 D C 0.874 176.961 176.300 -0.356 0.000 1.149 82 D CA -0.400 53.106 54.000 -0.822 0.000 0.981 82 D CB -0.368 39.738 40.800 -1.156 0.000 1.041 82 D HN 0.222 nan 8.370 nan 0.000 0.518 83 F N 3.154 122.866 119.950 -0.397 0.000 2.095 83 F HA -0.191 4.333 4.527 -0.005 0.000 0.298 83 F C 1.215 176.817 175.800 -0.330 0.000 1.104 83 F CA 1.511 59.275 58.000 -0.393 0.000 1.232 83 F CB -0.221 38.453 39.000 -0.543 0.000 0.987 83 F HN 0.219 nan 8.300 nan 0.000 0.475 84 F N 1.043 120.902 119.950 -0.152 0.000 2.095 84 F HA -0.163 4.356 4.527 -0.012 0.000 0.298 84 F C 2.390 178.072 175.800 -0.195 0.000 1.104 84 F CA 1.857 59.750 58.000 -0.178 0.000 1.232 84 F CB -1.033 37.941 39.000 -0.042 0.000 0.987 84 F HN -0.135 nan 8.300 nan 0.000 0.475 85 K N 0.159 120.489 120.400 -0.116 0.000 2.155 85 K HA -0.099 4.215 4.320 -0.010 0.000 0.203 85 K C 2.266 178.815 176.600 -0.085 0.000 1.052 85 K CA 1.361 57.541 56.287 -0.180 0.000 0.948 85 K CB -0.382 31.922 32.500 -0.328 0.000 0.728 85 K HN 0.320 nan 8.250 nan 0.000 0.448 86 S N 0.927 116.500 115.700 -0.212 0.000 2.423 86 S HA -0.078 4.386 4.470 -0.010 0.000 0.231 86 S C 2.119 176.601 174.600 -0.197 0.000 1.014 86 S CA 0.911 58.991 58.200 -0.200 0.000 0.965 86 S CB -0.115 62.940 63.200 -0.241 0.000 0.785 86 S HN 0.262 nan 8.310 nan 0.000 0.495 87 A N 1.123 123.770 122.820 -0.289 0.000 2.167 87 A HA 0.368 4.682 4.320 -0.010 0.000 0.214 87 A C 1.061 178.655 177.584 0.017 0.000 1.151 87 A CA 0.275 52.205 52.037 -0.178 0.000 0.735 87 A CB -0.378 18.470 19.000 -0.253 0.000 0.802 87 A HN 0.500 nan 8.150 nan 0.000 0.467 88 M N -0.091 119.563 119.600 0.091 0.000 2.288 88 M HA 0.225 4.699 4.480 -0.010 0.000 0.334 88 M C -1.712 174.641 176.300 0.088 0.000 1.150 88 M CA -2.366 53.052 55.300 0.196 0.000 1.118 88 M CB 0.242 33.110 32.600 0.447 0.000 1.501 88 M HN -0.039 nan 8.290 nan 0.000 0.462 89 P HA 0.036 nan 4.420 nan 0.000 0.240 89 P C 0.407 177.803 177.300 0.161 0.000 1.190 89 P CA 0.819 64.012 63.100 0.156 0.000 0.781 89 P CB 0.272 31.948 31.700 -0.040 0.000 0.931 90 E N 0.511 120.762 120.200 0.084 0.000 2.110 90 E HA 0.130 4.474 4.350 -0.010 0.000 0.193 90 E C 1.385 178.021 176.600 0.059 0.000 0.988 90 E CA 1.322 57.760 56.400 0.064 0.000 0.804 90 E CB -0.669 29.058 29.700 0.044 0.000 0.745 90 E HN 0.329 nan 8.360 nan 0.000 0.458 91 G N -0.632 108.206 108.800 0.063 0.000 2.549 91 G HA2 -0.042 3.912 3.960 -0.010 0.000 0.404 91 G HA3 -0.042 3.912 3.960 -0.010 0.000 0.404 91 G C -1.262 173.688 174.900 0.084 0.000 1.292 91 G CA -0.573 44.521 45.100 -0.009 0.000 0.935 91 G HN 0.286 nan 8.290 nan 0.000 0.512 92 Y N -2.135 118.238 120.300 0.122 0.000 2.588 92 Y HA 0.815 5.359 4.550 -0.009 0.000 0.343 92 Y C -0.269 175.728 175.900 0.162 0.000 1.065 92 Y CA -2.126 56.078 58.100 0.173 0.000 1.038 92 Y CB 1.084 39.720 38.460 0.293 0.000 1.297 92 Y HN 0.630 nan 8.280 nan 0.000 0.467 93 I N 2.739 123.538 120.570 0.381 0.000 2.365 93 I HA 0.305 4.469 4.170 -0.010 0.000 0.291 93 I C -0.388 175.951 176.117 0.370 0.000 1.004 93 I CA -0.327 61.142 61.300 0.283 0.000 1.311 93 I CB 1.237 39.346 38.000 0.181 0.000 1.401 93 I HN 0.831 nan 8.210 nan 0.000 0.491 94 Q N 5.736 125.739 119.800 0.338 0.000 2.341 94 Q HA 0.419 4.753 4.340 -0.010 0.000 0.268 94 Q C -1.167 174.954 176.000 0.202 0.000 1.013 94 Q CA -0.494 55.496 55.803 0.312 0.000 0.798 94 Q CB 1.583 30.565 28.738 0.407 0.000 1.253 94 Q HN 0.598 nan 8.270 nan 0.000 0.457 95 E N 3.163 123.459 120.200 0.160 0.000 2.212 95 E HA 0.556 4.900 4.350 -0.010 0.000 0.268 95 E C -0.967 175.702 176.600 0.115 0.000 0.902 95 E CA -0.786 55.684 56.400 0.117 0.000 0.779 95 E CB 1.949 31.703 29.700 0.090 0.000 1.172 95 E HN 0.433 nan 8.360 nan 0.000 0.409 96 R N 0.942 121.497 120.500 0.091 0.000 2.808 96 R HA 0.536 4.870 4.340 -0.010 0.000 0.272 96 R C -1.064 175.240 176.300 0.007 0.000 0.995 96 R CA -0.830 55.311 56.100 0.068 0.000 0.917 96 R CB 2.439 32.785 30.300 0.078 0.000 1.217 96 R HN 0.411 nan 8.270 nan 0.000 0.471 97 T N 2.192 116.725 114.554 -0.035 0.000 2.841 97 T HA 0.566 4.910 4.350 -0.010 0.000 0.283 97 T C -0.250 174.256 174.700 -0.324 0.000 1.000 97 T CA -0.523 61.457 62.100 -0.200 0.000 0.977 97 T CB 1.211 69.926 68.868 -0.256 0.000 0.979 97 T HN 0.318 nan 8.240 nan 0.000 0.446 98 I N 3.060 123.339 120.570 -0.486 0.000 2.447 98 I HA 0.429 4.593 4.170 -0.010 0.000 0.287 98 I C -1.162 174.568 176.117 -0.643 0.000 1.023 98 I CA -0.795 60.125 61.300 -0.633 0.000 1.083 98 I CB 1.429 38.980 38.000 -0.747 0.000 1.245 98 I HN 0.531 nan 8.210 nan 0.000 0.434 99 F N 5.877 125.657 119.950 -0.284 0.000 2.361 99 F HA 0.441 4.962 4.527 -0.010 0.000 0.364 99 F C -0.114 175.532 175.800 -0.257 0.000 1.120 99 F CA -0.490 57.410 58.000 -0.167 0.000 1.102 99 F CB 0.649 39.615 39.000 -0.056 0.000 1.183 99 F HN 0.198 nan 8.300 nan 0.000 0.476 100 F N 1.707 121.690 119.950 0.054 0.000 2.438 100 F HA 0.152 4.673 4.527 -0.010 0.000 0.356 100 F C 0.908 176.747 175.800 0.065 0.000 1.099 100 F CA -0.682 57.355 58.000 0.063 0.000 1.185 100 F CB 0.568 39.610 39.000 0.070 0.000 1.115 100 F HN 0.457 nan 8.300 nan 0.000 0.526 101 E N 3.674 124.000 120.200 0.210 0.000 2.558 101 E HA -0.120 4.224 4.350 -0.010 0.000 0.255 101 E C -0.182 176.490 176.600 0.120 0.000 0.968 101 E CA 0.202 56.681 56.400 0.131 0.000 0.939 101 E CB 0.131 29.897 29.700 0.110 0.000 0.921 101 E HN 0.641 nan 8.360 nan 0.000 0.477 102 D N 2.669 123.113 120.400 0.074 0.000 2.911 102 D HA -0.210 4.424 4.640 -0.010 0.000 0.227 102 D C -0.493 175.835 176.300 0.047 0.000 1.164 102 D CA 1.424 55.454 54.000 0.050 0.000 0.782 102 D CB -0.552 40.277 40.800 0.047 0.000 1.094 102 D HN 0.550 nan 8.370 nan 0.000 0.425 103 D N -2.132 118.296 120.400 0.046 0.000 3.236 103 D HA 0.547 5.182 4.640 -0.010 0.000 0.325 103 D C 0.660 176.840 176.300 -0.201 0.000 1.352 103 D CA 0.266 54.254 54.000 -0.019 0.000 0.979 103 D CB 0.544 41.396 40.800 0.087 0.000 1.410 103 D HN 0.010 nan 8.370 nan 0.000 0.588 104 G N -0.639 107.723 108.800 -0.730 0.000 2.508 104 G HA2 0.509 4.463 3.960 -0.010 0.000 0.278 104 G HA3 0.509 4.463 3.960 -0.010 0.000 0.278 104 G C -0.632 173.823 174.900 -0.741 0.000 1.389 104 G CA -0.349 44.030 45.100 -1.201 0.000 1.050 104 G HN 0.537 nan 8.290 nan 0.000 0.522 105 N N -1.637 116.758 118.700 -0.507 0.000 2.240 105 N HA 0.422 5.156 4.740 -0.010 0.000 0.302 105 N C -1.770 173.956 175.510 0.361 0.000 1.106 105 N CA -0.648 52.373 53.050 -0.048 0.000 0.778 105 N CB 2.208 40.575 38.487 -0.200 0.000 1.431 105 N HN 0.272 nan 8.380 nan 0.000 0.479 106 Y N 0.968 121.390 120.300 0.204 0.000 2.420 106 Y HA 0.450 4.995 4.550 -0.010 0.000 0.334 106 Y C 0.103 175.983 175.900 -0.032 0.000 1.094 106 Y CA -0.908 57.292 58.100 0.167 0.000 1.126 106 Y CB 1.300 39.901 38.460 0.234 0.000 1.217 106 Y HN 0.347 nan 8.280 nan 0.000 0.462 107 K N 1.793 122.272 120.400 0.131 0.000 2.397 107 K HA 0.673 4.987 4.320 -0.010 0.000 0.253 107 K C -1.210 175.406 176.600 0.027 0.000 0.932 107 K CA -0.437 55.868 56.287 0.032 0.000 0.795 107 K CB 1.319 33.822 32.500 0.005 0.000 1.159 107 K HN 0.763 nan 8.250 nan 0.000 0.424 108 S N 3.170 118.889 115.700 0.033 0.000 2.569 108 S HA 0.586 5.050 4.470 -0.010 0.000 0.280 108 S C -1.146 173.482 174.600 0.047 0.000 1.111 108 S CA -1.027 57.193 58.200 0.032 0.000 0.887 108 S CB 1.993 65.227 63.200 0.057 0.000 1.095 108 S HN 0.736 nan 8.310 nan 0.000 0.476 109 R N 0.815 121.340 120.500 0.041 0.000 2.538 109 R HA 0.725 5.059 4.340 -0.010 0.000 0.292 109 R C -1.422 174.915 176.300 0.062 0.000 1.008 109 R CA -0.503 55.633 56.100 0.059 0.000 0.896 109 R CB 1.660 31.986 30.300 0.044 0.000 1.187 109 R HN 1.030 nan 8.270 nan 0.000 0.440 110 A N 3.573 126.448 122.820 0.093 0.000 2.454 110 A HA 0.539 4.853 4.320 -0.010 0.000 0.302 110 A C -1.277 176.361 177.584 0.090 0.000 1.079 110 A CA -0.778 51.312 52.037 0.087 0.000 0.731 110 A CB 1.728 20.796 19.000 0.112 0.000 1.299 110 A HN 0.784 nan 8.150 nan 0.000 0.413 111 E N 0.585 120.814 120.200 0.047 0.000 2.158 111 E HA 0.524 4.868 4.350 -0.010 0.000 0.271 111 E C -1.391 175.177 176.600 -0.053 0.000 0.911 111 E CA -0.677 55.731 56.400 0.014 0.000 0.767 111 E CB 2.243 31.951 29.700 0.013 0.000 1.120 111 E HN 0.320 nan 8.360 nan 0.000 0.405 112 V N 4.411 124.215 119.914 -0.182 0.000 2.407 112 V HA 0.454 4.568 4.120 -0.010 0.000 0.291 112 V C -0.244 175.645 176.094 -0.342 0.000 1.018 112 V CA -0.611 61.499 62.300 -0.315 0.000 0.842 112 V CB 0.941 32.413 31.823 -0.585 0.000 0.996 112 V HN 0.694 nan 8.190 nan 0.000 0.426 113 K N 3.357 123.631 120.400 -0.210 0.000 2.607 113 K HA 0.585 4.899 4.320 -0.010 0.000 0.287 113 K C -1.645 174.879 176.600 -0.127 0.000 0.996 113 K CA -0.906 55.315 56.287 -0.110 0.000 0.876 113 K CB 1.564 34.044 32.500 -0.033 0.000 1.496 113 K HN 0.218 nan 8.250 nan 0.000 0.415 114 F N 1.441 121.371 119.950 -0.034 0.000 2.412 114 F HA 0.247 4.771 4.527 -0.006 0.000 0.348 114 F C 0.170 175.954 175.800 -0.025 0.000 1.102 114 F CA 0.206 58.186 58.000 -0.034 0.000 1.196 114 F CB 1.322 40.288 39.000 -0.057 0.000 1.144 114 F HN 0.389 nan 8.300 nan 0.000 0.541 115 E N 2.290 122.576 120.200 0.144 0.000 2.186 115 E HA 0.427 4.771 4.350 -0.010 0.000 0.255 115 E C 0.530 177.196 176.600 0.110 0.000 0.881 115 E CA -0.273 56.185 56.400 0.096 0.000 0.752 115 E CB 1.438 31.163 29.700 0.041 0.000 1.176 115 E HN 0.848 nan 8.360 nan 0.000 0.421 116 G N 4.127 112.984 108.800 0.095 0.000 2.611 116 G HA2 -0.369 3.585 3.960 -0.010 0.000 0.301 116 G HA3 -0.369 3.585 3.960 -0.010 0.000 0.301 116 G C 0.448 175.424 174.900 0.126 0.000 1.233 116 G CA 0.399 45.542 45.100 0.071 0.000 0.993 116 G HN 0.633 nan 8.290 nan 0.000 0.553 117 D N 1.200 121.664 120.400 0.107 0.000 2.355 117 D HA 0.161 4.795 4.640 -0.010 0.000 0.218 117 D C 1.077 177.528 176.300 0.251 0.000 1.004 117 D CA 1.312 55.395 54.000 0.139 0.000 0.880 117 D CB -0.005 40.832 40.800 0.063 0.000 0.911 117 D HN 0.336 nan 8.370 nan 0.000 0.528 118 T N 1.177 115.847 114.554 0.194 0.000 2.794 118 T HA 0.365 4.709 4.350 -0.010 0.000 0.280 118 T C -0.074 174.544 174.700 -0.137 0.000 0.987 118 T CA -0.642 61.491 62.100 0.056 0.000 0.993 118 T CB 2.097 70.975 68.868 0.015 0.000 0.939 118 T HN -0.093 nan 8.240 nan 0.000 0.449 119 L N 5.183 126.211 121.223 -0.325 0.000 2.281 119 L HA 0.546 4.880 4.340 -0.010 0.000 0.285 119 L C -0.867 175.885 176.870 -0.198 0.000 1.074 119 L CA -0.075 54.440 54.840 -0.543 0.000 0.817 119 L CB 0.355 42.158 42.059 -0.428 0.000 1.168 119 L HN 0.402 nan 8.230 nan 0.000 0.434 120 V N 4.583 124.390 119.914 -0.178 0.000 2.555 120 V HA 0.487 4.601 4.120 -0.010 0.000 0.302 120 V C -0.491 175.569 176.094 -0.058 0.000 1.038 120 V CA -0.759 61.495 62.300 -0.076 0.000 0.887 120 V CB 1.800 33.593 31.823 -0.050 0.000 0.991 120 V HN 0.802 nan 8.190 nan 0.000 0.434 121 N N 3.894 122.591 118.700 -0.005 0.000 2.524 121 N HA 0.413 5.147 4.740 -0.010 0.000 0.261 121 N C -0.798 174.734 175.510 0.036 0.000 0.998 121 N CA -0.525 52.536 53.050 0.019 0.000 0.915 121 N CB 1.156 39.684 38.487 0.068 0.000 1.187 121 N HN 0.614 nan 8.380 nan 0.000 0.507 122 R N 3.497 124.010 120.500 0.023 0.000 2.343 122 R HA 0.558 4.892 4.340 -0.010 0.000 0.320 122 R C -0.640 175.677 176.300 0.027 0.000 0.956 122 R CA -0.678 55.436 56.100 0.025 0.000 0.836 122 R CB 1.243 31.551 30.300 0.012 0.000 1.151 122 R HN 0.511 nan 8.270 nan 0.000 0.450 123 I N 1.617 122.201 120.570 0.023 0.000 2.545 123 I HA 0.280 4.444 4.170 -0.010 0.000 0.292 123 I C -0.219 175.886 176.117 -0.020 0.000 1.040 123 I CA -0.809 60.501 61.300 0.016 0.000 1.068 123 I CB 2.283 40.299 38.000 0.027 0.000 1.251 123 I HN 0.250 nan 8.210 nan 0.000 0.424 124 E N 5.804 125.988 120.200 -0.026 0.000 2.171 124 E HA 0.594 4.938 4.350 -0.010 0.000 0.271 124 E C -1.289 175.266 176.600 -0.075 0.000 0.916 124 E CA -0.666 55.696 56.400 -0.064 0.000 0.774 124 E CB 2.904 32.575 29.700 -0.047 0.000 1.128 124 E HN 0.469 nan 8.360 nan 0.000 0.403 125 L N 2.058 123.197 121.223 -0.140 0.000 2.410 125 L HA 0.538 4.872 4.340 -0.010 0.000 0.270 125 L C -0.872 175.884 176.870 -0.191 0.000 0.983 125 L CA -0.300 54.443 54.840 -0.161 0.000 0.822 125 L CB 1.967 43.892 42.059 -0.224 0.000 1.285 125 L HN 0.540 nan 8.230 nan 0.000 0.409 126 T N 0.906 115.390 114.554 -0.116 0.000 2.861 126 T HA 0.819 5.163 4.350 -0.010 0.000 0.287 126 T C -0.226 174.495 174.700 0.033 0.000 1.003 126 T CA -0.528 61.531 62.100 -0.068 0.000 0.977 126 T CB 1.721 70.573 68.868 -0.027 0.000 0.996 126 T HN 0.797 nan 8.240 nan 0.000 0.448 127 G N 1.519 110.386 108.800 0.112 0.000 2.495 127 G HA2 0.718 4.672 3.960 -0.010 0.000 0.318 127 G HA3 0.718 4.672 3.960 -0.010 0.000 0.318 127 G C -0.537 174.613 174.900 0.417 0.000 1.257 127 G CA -0.818 44.556 45.100 0.456 0.000 0.962 127 G HN 1.137 nan 8.290 nan 0.000 0.483 128 T N -1.390 113.408 114.554 0.407 0.000 2.883 128 T HA 0.559 4.903 4.350 -0.010 0.000 0.301 128 T C -0.350 174.366 174.700 0.027 0.000 1.158 128 T CA -0.422 61.806 62.100 0.214 0.000 1.007 128 T CB 2.138 71.065 68.868 0.097 0.000 1.186 128 T HN 0.475 nan 8.240 nan 0.000 0.499 129 D N -0.735 119.683 120.400 0.030 0.000 3.068 129 D HA -0.131 4.503 4.640 -0.010 0.000 0.218 129 D C -0.625 175.570 176.300 -0.174 0.000 1.145 129 D CA 0.788 54.744 54.000 -0.074 0.000 0.896 129 D CB -1.805 38.929 40.800 -0.109 0.000 1.105 129 D HN 0.564 nan 8.370 nan 0.000 0.423 130 F N 1.015 120.994 119.950 0.047 0.000 2.429 130 F HA 0.220 4.741 4.527 -0.010 0.000 0.348 130 F C 1.663 177.473 175.800 0.017 0.000 1.109 130 F CA -0.043 57.969 58.000 0.020 0.000 1.232 130 F CB 0.661 39.662 39.000 0.000 0.000 1.157 130 F HN -0.402 nan 8.300 nan 0.000 0.564 131 K N 2.747 123.248 120.400 0.168 0.000 2.322 131 K HA 0.061 4.375 4.320 -0.010 0.000 0.283 131 K C 0.735 177.398 176.600 0.106 0.000 1.042 131 K CA -0.402 55.948 56.287 0.105 0.000 0.958 131 K CB 0.835 33.376 32.500 0.068 0.000 0.984 131 K HN 0.565 nan 8.250 nan 0.000 0.473 132 E N 1.779 122.026 120.200 0.079 0.000 2.268 132 E HA -0.155 4.189 4.350 -0.010 0.000 0.195 132 E C 0.581 177.200 176.600 0.031 0.000 0.995 132 E CA 1.110 57.546 56.400 0.060 0.000 0.836 132 E CB 0.089 29.823 29.700 0.058 0.000 0.763 132 E HN 0.632 nan 8.360 nan 0.000 0.491 133 D N -0.321 120.098 120.400 0.031 0.000 2.402 133 D HA 0.088 4.722 4.640 -0.010 0.000 0.216 133 D C 0.903 177.216 176.300 0.021 0.000 1.128 133 D CA -0.176 53.835 54.000 0.019 0.000 0.833 133 D CB -0.284 40.526 40.800 0.018 0.000 0.971 133 D HN -0.063 nan 8.370 nan 0.000 0.503 134 G N 0.228 109.047 108.800 0.033 0.000 2.588 134 G HA2 0.082 4.036 3.960 -0.010 0.000 0.278 134 G HA3 0.082 4.036 3.960 -0.010 0.000 0.278 134 G C 0.613 175.516 174.900 0.005 0.000 1.307 134 G CA -0.718 44.404 45.100 0.037 0.000 1.016 134 G HN 0.149 nan 8.290 nan 0.000 0.503 135 N N -1.097 117.603 118.700 0.001 0.000 2.409 135 N HA -0.042 4.692 4.740 -0.010 0.000 0.179 135 N C 1.799 177.244 175.510 -0.108 0.000 1.032 135 N CA 0.168 53.199 53.050 -0.032 0.000 0.898 135 N CB 0.077 38.561 38.487 -0.005 0.000 0.971 135 N HN 0.344 nan 8.380 nan 0.000 0.441 136 I N 0.540 121.013 120.570 -0.162 0.000 2.272 136 I HA -0.111 4.053 4.170 -0.010 0.000 0.235 136 I C 1.886 177.840 176.117 -0.272 0.000 1.071 136 I CA 0.911 62.016 61.300 -0.325 0.000 1.374 136 I CB -0.357 37.274 38.000 -0.616 0.000 1.121 136 I HN 0.044 nan 8.210 nan 0.000 0.420 137 L N 0.241 121.342 121.223 -0.203 0.000 2.291 137 L HA -0.026 4.308 4.340 -0.010 0.000 0.214 137 L C 2.185 178.981 176.870 -0.124 0.000 1.120 137 L CA 1.087 55.826 54.840 -0.167 0.000 0.799 137 L CB -0.832 41.189 42.059 -0.063 0.000 0.925 137 L HN 0.415 nan 8.230 nan 0.000 0.446 138 G N -0.972 107.778 108.800 -0.084 0.000 2.985 138 G HA2 -0.087 3.867 3.960 -0.010 0.000 0.209 138 G HA3 -0.087 3.867 3.960 -0.010 0.000 0.209 138 G C 0.349 175.205 174.900 -0.072 0.000 1.165 138 G CA -0.208 44.855 45.100 -0.061 0.000 0.776 138 G HN 0.510 nan 8.290 nan 0.000 0.541 139 N N -0.432 118.206 118.700 -0.103 0.000 2.696 139 N HA -0.148 4.586 4.740 -0.010 0.000 0.256 139 N C 0.701 176.183 175.510 -0.047 0.000 1.031 139 N CA 0.757 53.751 53.050 -0.094 0.000 0.730 139 N CB -0.479 37.945 38.487 -0.106 0.000 0.894 139 N HN 0.447 nan 8.380 nan 0.000 0.544 140 K N -0.441 119.937 120.400 -0.036 0.000 2.387 140 K HA 0.243 4.557 4.320 -0.010 0.000 0.203 140 K C 0.092 176.700 176.600 0.015 0.000 1.030 140 K CA 0.034 56.318 56.287 -0.005 0.000 1.099 140 K CB 0.527 33.026 32.500 -0.001 0.000 0.863 140 K HN 0.322 nan 8.250 nan 0.000 0.529 141 M N 1.881 121.486 119.600 0.008 0.000 2.216 141 M HA 0.135 4.609 4.480 -0.010 0.000 0.356 141 M C 0.027 176.382 176.300 0.092 0.000 1.205 141 M CA 0.071 55.395 55.300 0.040 0.000 1.122 141 M CB 0.903 33.499 32.600 -0.006 0.000 1.571 141 M HN 0.031 nan 8.290 nan 0.000 0.464 142 E N 1.148 121.417 120.200 0.114 0.000 2.404 142 E HA -0.067 4.277 4.350 -0.010 0.000 0.261 142 E C -1.021 175.711 176.600 0.220 0.000 1.074 142 E CA 0.075 56.565 56.400 0.150 0.000 0.917 142 E CB 0.615 30.389 29.700 0.124 0.000 0.965 142 E HN 0.446 nan 8.360 nan 0.000 0.433 143 Y N 4.615 124.982 120.300 0.112 0.000 2.636 143 Y HA 0.074 4.618 4.550 -0.010 0.000 0.334 143 Y C -0.726 175.274 175.900 0.166 0.000 1.286 143 Y CA -0.256 57.929 58.100 0.142 0.000 1.688 143 Y CB -0.841 37.683 38.460 0.106 0.000 1.662 143 Y HN 0.482 nan 8.280 nan 0.000 0.465 144 N N 1.081 119.805 118.700 0.040 0.000 3.179 144 N HA 0.355 5.089 4.740 -0.010 0.000 0.250 144 N C -2.380 173.271 175.510 0.235 0.000 1.507 144 N CA -0.983 52.111 53.050 0.072 0.000 0.883 144 N CB 1.191 39.736 38.487 0.096 0.000 1.435 144 N HN 0.119 nan 8.380 nan 0.000 0.532 145 Y N -0.970 119.375 120.300 0.076 0.000 2.571 145 Y HA 0.537 5.082 4.550 -0.009 0.000 0.341 145 Y C -1.098 174.862 175.900 0.100 0.000 1.076 145 Y CA -0.662 57.525 58.100 0.145 0.000 1.029 145 Y CB 1.949 40.527 38.460 0.197 0.000 1.308 145 Y HN 0.629 nan 8.280 nan 0.000 0.461 146 N N 0.815 119.502 118.700 -0.021 0.000 2.741 146 N HA 0.740 5.474 4.740 -0.010 0.000 0.310 146 N C -1.256 174.124 175.510 -0.216 0.000 1.295 146 N CA -0.617 52.353 53.050 -0.133 0.000 0.893 146 N CB 1.497 39.824 38.487 -0.266 0.000 1.247 146 N HN 0.648 nan 8.380 nan 0.000 0.596 147 A N -0.049 122.546 122.820 -0.374 0.000 2.310 147 A HA 0.589 4.903 4.320 -0.010 0.000 0.299 147 A C -0.958 176.213 177.584 -0.688 0.000 1.147 147 A CA -0.073 51.769 52.037 -0.325 0.000 0.818 147 A CB -0.082 18.821 19.000 -0.160 0.000 1.096 147 A HN 0.773 nan 8.150 nan 0.000 0.495 148 H N 0.514 119.583 119.070 -0.002 0.000 2.961 148 H HA 0.439 4.989 4.556 -0.010 0.000 0.371 148 H C -0.960 174.315 175.328 -0.087 0.000 1.190 148 H CA -0.915 55.107 56.048 -0.042 0.000 1.138 148 H CB 1.338 31.070 29.762 -0.050 0.000 1.816 148 H HN 0.609 nan 8.280 nan 0.000 0.551 149 N N 0.881 119.579 118.700 -0.003 0.000 2.419 149 N HA 0.292 5.026 4.740 -0.010 0.000 0.277 149 N C -1.040 174.249 175.510 -0.368 0.000 1.006 149 N CA -0.490 52.431 53.050 -0.216 0.000 0.923 149 N CB 1.962 40.157 38.487 -0.486 0.000 1.140 149 N HN 0.215 nan 8.380 nan 0.000 0.488 150 V N 3.832 123.504 119.914 -0.402 0.000 2.328 150 V HA 0.269 4.384 4.120 -0.010 0.000 0.278 150 V C -0.715 175.204 176.094 -0.291 0.000 1.021 150 V CA -0.635 61.444 62.300 -0.368 0.000 0.838 150 V CB -0.310 31.221 31.823 -0.486 0.000 0.999 150 V HN 0.472 nan 8.190 nan 0.000 0.447 151 Y N 5.253 125.614 120.300 0.101 0.000 2.327 151 Y HA 0.598 5.142 4.550 -0.010 0.000 0.336 151 Y C 0.337 176.243 175.900 0.009 0.000 1.035 151 Y CA -0.457 57.675 58.100 0.053 0.000 1.165 151 Y CB 1.090 39.576 38.460 0.043 0.000 1.181 151 Y HN 0.439 nan 8.280 nan 0.000 0.494 152 I N 5.696 126.269 120.570 0.004 0.000 2.465 152 I HA 0.520 4.684 4.170 -0.010 0.000 0.291 152 I C -0.440 175.646 176.117 -0.052 0.000 1.014 152 I CA -0.846 60.400 61.300 -0.090 0.000 1.093 152 I CB 1.575 39.384 38.000 -0.318 0.000 1.267 152 I HN 0.607 nan 8.210 nan 0.000 0.431 153 M N 2.589 122.180 119.600 -0.016 0.000 2.593 153 M HA 0.571 5.045 4.480 -0.010 0.000 0.290 153 M C -0.949 175.332 176.300 -0.033 0.000 1.244 153 M CA -0.664 54.641 55.300 0.007 0.000 0.857 153 M CB 2.094 34.709 32.600 0.025 0.000 1.738 153 M HN 0.230 nan 8.290 nan 0.000 0.461 154 T N 1.352 115.899 114.554 -0.011 0.000 2.919 154 T HA 0.146 4.490 4.350 -0.010 0.000 0.302 154 T C -0.704 173.970 174.700 -0.043 0.000 1.031 154 T CA 0.449 62.525 62.100 -0.041 0.000 1.127 154 T CB 0.189 69.059 68.868 0.003 0.000 0.952 154 T HN 0.620 nan 8.240 nan 0.000 0.540 155 D N 1.983 122.339 120.400 -0.073 0.000 2.458 155 D HA 0.240 4.874 4.640 -0.010 0.000 0.258 155 D C 0.836 177.116 176.300 -0.033 0.000 1.134 155 D CA -0.629 53.342 54.000 -0.049 0.000 0.915 155 D CB 0.936 41.697 40.800 -0.064 0.000 1.028 155 D HN 0.284 nan 8.370 nan 0.000 0.508 156 K N 2.642 123.034 120.400 -0.012 0.000 2.057 156 K HA -0.051 4.263 4.320 -0.010 0.000 0.207 156 K C 1.637 178.240 176.600 0.005 0.000 1.049 156 K CA 1.698 57.986 56.287 0.001 0.000 0.931 156 K CB -0.305 32.201 32.500 0.009 0.000 0.714 156 K HN 0.280 nan 8.250 nan 0.000 0.440 157 A N 0.470 123.292 122.820 0.003 0.000 2.024 157 A HA -0.111 4.203 4.320 -0.010 0.000 0.220 157 A C 1.446 179.036 177.584 0.010 0.000 1.164 157 A CA 1.563 53.604 52.037 0.008 0.000 0.643 157 A CB -0.296 18.708 19.000 0.006 0.000 0.806 157 A HN 0.177 nan 8.150 nan 0.000 0.451 158 K N -1.031 119.371 120.400 0.004 0.000 2.358 158 K HA 0.085 4.399 4.320 -0.010 0.000 0.197 158 K C 0.286 176.899 176.600 0.021 0.000 1.025 158 K CA 0.190 56.483 56.287 0.010 0.000 1.104 158 K CB -0.201 32.297 32.500 -0.003 0.000 0.855 158 K HN 0.468 nan 8.250 nan 0.000 0.531 159 N N 0.714 119.427 118.700 0.022 0.000 2.727 159 N HA -0.189 4.545 4.740 -0.010 0.000 0.249 159 N C -0.117 175.434 175.510 0.068 0.000 1.048 159 N CA 1.129 54.210 53.050 0.052 0.000 0.714 159 N CB -0.903 37.628 38.487 0.074 0.000 0.959 159 N HN 0.453 nan 8.380 nan 0.000 0.544 160 G N -1.168 107.596 108.800 -0.061 0.000 2.871 160 G HA2 0.685 4.639 3.960 -0.010 0.000 0.282 160 G HA3 0.685 4.639 3.960 -0.010 0.000 0.282 160 G C -0.771 173.846 174.900 -0.472 0.000 1.212 160 G CA -0.274 44.631 45.100 -0.324 0.000 0.812 160 G HN 0.609 nan 8.290 nan 0.000 0.547 161 I N -2.463 117.715 120.570 -0.653 0.000 2.828 161 I HA 0.781 4.945 4.170 -0.010 0.000 0.302 161 I C -1.099 174.867 176.117 -0.251 0.000 1.101 161 I CA -1.136 59.883 61.300 -0.468 0.000 1.031 161 I CB 2.617 40.222 38.000 -0.657 0.000 1.231 161 I HN 0.211 nan 8.210 nan 0.000 0.427 162 K N 3.057 123.382 120.400 -0.125 0.000 2.207 162 K HA 0.800 5.114 4.320 -0.010 0.000 0.255 162 K C -1.468 175.146 176.600 0.023 0.000 0.941 162 K CA -0.845 55.428 56.287 -0.023 0.000 0.825 162 K CB 2.778 35.288 32.500 0.017 0.000 1.119 162 K HN 0.495 nan 8.250 nan 0.000 0.430 163 V N 2.503 122.473 119.914 0.092 0.000 2.760 163 V HA 0.382 4.496 4.120 -0.010 0.000 0.309 163 V C -1.160 175.044 176.094 0.185 0.000 1.077 163 V CA -1.048 61.353 62.300 0.168 0.000 0.910 163 V CB 1.922 33.886 31.823 0.235 0.000 1.008 163 V HN 1.025 nan 8.190 nan 0.000 0.424 164 N N 2.741 121.576 118.700 0.225 0.000 2.396 164 N HA 0.873 5.607 4.740 -0.010 0.000 0.275 164 N C -1.072 174.603 175.510 0.276 0.000 1.218 164 N CA -0.720 52.354 53.050 0.040 0.000 0.812 164 N CB 2.579 40.984 38.487 -0.137 0.000 1.592 164 N HN 0.591 nan 8.380 nan 0.000 0.480 165 F N -2.834 117.066 119.950 -0.083 0.000 2.770 165 F HA 0.589 5.110 4.527 -0.011 0.000 0.313 165 F C -1.767 173.968 175.800 -0.110 0.000 1.154 165 F CA -1.068 56.914 58.000 -0.030 0.000 0.923 165 F CB 1.412 40.374 39.000 -0.062 0.000 1.301 165 F HN 0.382 nan 8.300 nan 0.000 0.449 166 K N 2.522 122.975 120.400 0.088 0.000 2.413 166 K HA 0.567 4.881 4.320 -0.010 0.000 0.257 166 K C -1.255 175.313 176.600 -0.053 0.000 0.946 166 K CA -0.798 55.474 56.287 -0.025 0.000 0.823 166 K CB 2.182 34.684 32.500 0.003 0.000 1.109 166 K HN 0.446 nan 8.250 nan 0.000 0.427 167 I N 3.118 123.546 120.570 -0.237 0.000 2.428 167 I HA 0.209 4.373 4.170 -0.010 0.000 0.289 167 I C 0.398 176.324 176.117 -0.318 0.000 1.019 167 I CA -0.420 60.523 61.300 -0.596 0.000 1.351 167 I CB 0.956 38.561 38.000 -0.658 0.000 1.412 167 I HN 0.444 nan 8.210 nan 0.000 0.513 168 R N 5.478 125.926 120.500 -0.086 0.000 2.215 168 R HA 0.336 4.670 4.340 -0.010 0.000 0.336 168 R C -0.658 175.549 176.300 -0.155 0.000 0.996 168 R CA -0.593 55.488 56.100 -0.031 0.000 0.847 168 R CB 0.831 31.176 30.300 0.075 0.000 1.127 168 R HN 0.466 nan 8.270 nan 0.000 0.465 169 H N 2.190 121.278 119.070 0.029 0.000 2.519 169 H HA 0.191 4.741 4.556 -0.010 0.000 0.316 169 H C -0.230 175.122 175.328 0.040 0.000 1.065 169 H CA -0.761 55.301 56.048 0.023 0.000 1.264 169 H CB 1.114 30.935 29.762 0.099 0.000 1.413 169 H HN 0.351 nan 8.280 nan 0.000 0.465 170 N N 3.161 121.949 118.700 0.146 0.000 2.497 170 N HA 0.074 4.808 4.740 -0.010 0.000 0.268 170 N C 0.191 175.767 175.510 0.109 0.000 1.171 170 N CA -0.183 52.929 53.050 0.103 0.000 0.948 170 N CB 0.840 39.373 38.487 0.077 0.000 1.069 170 N HN 0.408 nan 8.380 nan 0.000 0.460 171 I N 1.269 121.891 120.570 0.087 0.000 2.607 171 I HA 0.112 4.276 4.170 -0.010 0.000 0.305 171 I C 1.832 177.984 176.117 0.058 0.000 0.995 171 I CA -0.654 60.689 61.300 0.072 0.000 1.148 171 I CB 1.377 39.418 38.000 0.068 0.000 1.323 171 I HN 0.659 nan 8.210 nan 0.000 0.461 172 E N 2.231 122.461 120.200 0.050 0.000 2.265 172 E HA -0.240 4.104 4.350 -0.010 0.000 0.196 172 E C 0.409 177.031 176.600 0.037 0.000 0.996 172 E CA 1.321 57.748 56.400 0.044 0.000 0.832 172 E CB -0.120 29.603 29.700 0.037 0.000 0.756 172 E HN 0.691 nan 8.360 nan 0.000 0.491 173 D N -0.089 120.332 120.400 0.034 0.000 2.328 173 D HA 0.064 4.698 4.640 -0.010 0.000 0.226 173 D C 1.338 177.656 176.300 0.030 0.000 1.066 173 D CA 0.610 54.627 54.000 0.029 0.000 0.861 173 D CB 0.356 41.172 40.800 0.026 0.000 0.912 173 D HN 0.370 nan 8.370 nan 0.000 0.521 174 G N 0.073 108.894 108.800 0.035 0.000 2.195 174 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.246 174 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.246 174 G C 0.498 175.419 174.900 0.034 0.000 0.984 174 G CA 0.439 45.559 45.100 0.032 0.000 0.633 174 G HN 0.801 nan 8.290 nan 0.000 0.525 175 S N -1.020 114.703 115.700 0.039 0.000 2.641 175 S HA 0.760 5.224 4.470 -0.010 0.000 0.261 175 S C 0.043 174.676 174.600 0.054 0.000 1.257 175 S CA -0.021 58.204 58.200 0.042 0.000 0.983 175 S CB 2.364 65.590 63.200 0.043 0.000 0.990 175 S HN 1.112 nan 8.310 nan 0.000 0.572 176 V N 1.280 121.229 119.914 0.058 0.000 2.638 176 V HA 0.503 4.617 4.120 -0.010 0.000 0.306 176 V C -0.546 175.603 176.094 0.091 0.000 1.052 176 V CA -0.640 61.704 62.300 0.073 0.000 0.885 176 V CB 1.501 33.355 31.823 0.052 0.000 0.999 176 V HN 0.959 nan 8.190 nan 0.000 0.424 177 Q N 3.771 123.653 119.800 0.136 0.000 2.322 177 Q HA 0.657 4.991 4.340 -0.010 0.000 0.265 177 Q C -1.430 174.679 176.000 0.181 0.000 0.985 177 Q CA -0.634 55.269 55.803 0.166 0.000 0.849 177 Q CB 1.760 30.625 28.738 0.212 0.000 1.274 177 Q HN 0.714 nan 8.270 nan 0.000 0.449 178 L N 2.256 123.554 121.223 0.126 0.000 2.395 178 L HA 0.624 4.958 4.340 -0.010 0.000 0.269 178 L C -0.257 176.657 176.870 0.073 0.000 1.133 178 L CA -0.577 54.306 54.840 0.071 0.000 0.812 178 L CB 1.292 43.374 42.059 0.039 0.000 1.125 178 L HN 0.714 nan 8.230 nan 0.000 0.452 179 A N 1.673 124.474 122.820 -0.032 0.000 2.363 179 A HA 0.370 4.684 4.320 -0.010 0.000 0.296 179 A C -1.068 176.449 177.584 -0.112 0.000 1.237 179 A CA -0.549 51.352 52.037 -0.226 0.000 0.773 179 A CB 0.709 19.493 19.000 -0.360 0.000 1.153 179 A HN 0.617 nan 8.150 nan 0.000 0.473 180 D N 1.621 121.957 120.400 -0.106 0.000 2.316 180 D HA 0.388 5.022 4.640 -0.010 0.000 0.245 180 D C -0.574 175.610 176.300 -0.194 0.000 1.171 180 D CA 0.473 54.430 54.000 -0.073 0.000 0.856 180 D CB 0.262 41.122 40.800 0.100 0.000 1.090 180 D HN 0.550 nan 8.370 nan 0.000 0.476 181 H N 2.662 121.338 119.070 -0.656 0.000 2.467 181 H HA 0.373 4.922 4.556 -0.010 0.000 0.326 181 H C -0.786 174.035 175.328 -0.844 0.000 1.094 181 H CA -0.222 55.372 56.048 -0.757 0.000 1.253 181 H CB 0.631 29.529 29.762 -1.442 0.000 1.439 181 H HN 0.328 nan 8.280 nan 0.000 0.479 182 Y N 1.340 121.570 120.300 -0.116 0.000 2.361 182 Y HA 0.330 4.874 4.550 -0.010 0.000 0.337 182 Y C -0.090 175.811 175.900 0.002 0.000 0.965 182 Y CA -0.695 57.392 58.100 -0.021 0.000 1.091 182 Y CB 1.839 40.325 38.460 0.044 0.000 1.182 182 Y HN 0.542 nan 8.280 nan 0.000 0.450 183 Q N 2.896 122.793 119.800 0.162 0.000 2.389 183 Q HA 0.595 4.929 4.340 -0.010 0.000 0.277 183 Q C -1.855 174.218 176.000 0.122 0.000 1.082 183 Q CA -0.879 55.017 55.803 0.154 0.000 0.810 183 Q CB 2.314 31.181 28.738 0.214 0.000 1.374 183 Q HN 0.784 nan 8.270 nan 0.000 0.422 184 Q N 1.898 121.757 119.800 0.099 0.000 2.372 184 Q HA 0.514 4.848 4.340 -0.010 0.000 0.273 184 Q C -1.599 174.424 176.000 0.038 0.000 1.078 184 Q CA -0.858 54.969 55.803 0.040 0.000 0.806 184 Q CB 2.316 31.077 28.738 0.038 0.000 1.332 184 Q HN 0.550 nan 8.270 nan 0.000 0.435 185 N N 0.346 119.003 118.700 -0.071 0.000 2.258 185 N HA 0.589 5.323 4.740 -0.010 0.000 0.299 185 N C -1.630 173.837 175.510 -0.072 0.000 1.047 185 N CA -0.452 52.570 53.050 -0.047 0.000 0.814 185 N CB 2.258 40.615 38.487 -0.218 0.000 1.413 185 N HN 0.338 nan 8.380 nan 0.000 0.478 186 T N 1.410 116.063 114.554 0.165 0.000 2.886 186 T HA 0.532 4.876 4.350 -0.010 0.000 0.292 186 T C -2.792 172.122 174.700 0.355 0.000 1.012 186 T CA -1.354 60.869 62.100 0.205 0.000 0.982 186 T CB 2.024 70.971 68.868 0.133 0.000 1.018 186 T HN 0.213 nan 8.240 nan 0.000 0.451 187 P HA 0.324 nan 4.420 nan 0.000 0.271 187 P C 0.453 177.863 177.300 0.182 0.000 1.218 187 P CA -0.282 62.981 63.100 0.272 0.000 0.780 187 P CB 0.737 32.544 31.700 0.179 0.000 0.901 188 I N 0.436 121.096 120.570 0.151 0.000 2.480 188 I HA 0.028 4.192 4.170 -0.010 0.000 0.251 188 I C 1.606 177.766 176.117 0.072 0.000 1.124 188 I CA 0.882 62.242 61.300 0.100 0.000 1.444 188 I CB -0.509 37.538 38.000 0.080 0.000 1.098 188 I HN 0.422 nan 8.210 nan 0.000 0.428 189 G N 0.638 109.477 108.800 0.064 0.000 2.557 189 G HA2 0.091 4.045 3.960 -0.010 0.000 0.292 189 G HA3 0.091 4.045 3.960 -0.010 0.000 0.292 189 G C 0.151 175.075 174.900 0.041 0.000 1.237 189 G CA 0.074 45.200 45.100 0.043 0.000 0.978 189 G HN 0.330 nan 8.290 nan 0.000 0.498 190 D N -1.473 118.944 120.400 0.028 0.000 2.379 190 D HA 0.139 4.773 4.640 -0.010 0.000 0.208 190 D C 1.285 177.596 176.300 0.019 0.000 1.065 190 D CA 0.132 54.148 54.000 0.026 0.000 0.848 190 D CB -0.292 40.520 40.800 0.021 0.000 0.949 190 D HN 0.510 nan 8.370 nan 0.000 0.509 191 G N 1.464 110.271 108.800 0.011 0.000 2.606 191 G HA2 0.397 4.351 3.960 -0.010 0.000 0.252 191 G HA3 0.397 4.351 3.960 -0.010 0.000 0.252 191 G C -2.065 172.835 174.900 0.000 0.000 1.206 191 G CA -0.902 44.199 45.100 0.001 0.000 0.861 191 G HN 0.066 nan 8.290 nan 0.000 0.561 192 P HA 0.230 nan 4.420 nan 0.000 0.268 192 P C -0.047 177.239 177.300 -0.023 0.000 1.205 192 P CA -0.061 63.036 63.100 -0.005 0.000 0.771 192 P CB 1.217 32.911 31.700 -0.010 0.000 0.858 193 V N 0.485 120.393 119.914 -0.010 0.000 3.046 193 V HA 0.519 4.633 4.120 -0.010 0.000 0.316 193 V C -0.134 175.957 176.094 -0.005 0.000 1.104 193 V CA -1.357 60.915 62.300 -0.047 0.000 1.006 193 V CB 1.573 33.368 31.823 -0.047 0.000 1.058 193 V HN 0.270 nan 8.190 nan 0.000 0.440 194 L N 2.629 123.831 121.223 -0.035 0.000 2.313 194 L HA 0.450 4.784 4.340 -0.010 0.000 0.282 194 L C -0.479 176.456 176.870 0.109 0.000 1.092 194 L CA -0.169 54.668 54.840 -0.005 0.000 0.831 194 L CB 0.824 42.833 42.059 -0.084 0.000 1.159 194 L HN 0.493 nan 8.230 nan 0.000 0.442 195 L N 6.574 127.850 121.223 0.089 0.000 2.276 195 L HA 0.445 4.779 4.340 -0.010 0.000 0.286 195 L C -1.994 174.945 176.870 0.115 0.000 1.024 195 L CA -1.757 53.141 54.840 0.098 0.000 0.826 195 L CB 1.265 43.363 42.059 0.066 0.000 1.211 195 L HN 0.390 nan 8.230 nan 0.000 0.422 196 P HA 0.198 nan 4.420 nan 0.000 0.281 196 P C -0.944 176.497 177.300 0.236 0.000 1.249 196 P CA -0.634 62.640 63.100 0.290 0.000 0.810 196 P CB 1.253 33.162 31.700 0.347 0.000 1.008 197 D N 0.872 121.410 120.400 0.230 0.000 2.378 197 D HA 0.053 4.687 4.640 -0.010 0.000 0.238 197 D C 0.361 176.719 176.300 0.097 0.000 1.180 197 D CA 0.424 54.454 54.000 0.051 0.000 0.895 197 D CB -0.049 40.692 40.800 -0.098 0.000 1.192 197 D HN 0.249 nan 8.370 nan 0.000 0.438 198 N N 1.760 120.514 118.700 0.091 0.000 2.412 198 N HA 0.052 4.786 4.740 -0.010 0.000 0.258 198 N C 0.173 175.796 175.510 0.190 0.000 1.236 198 N CA 0.529 53.653 53.050 0.123 0.000 0.882 198 N CB 0.183 38.726 38.487 0.093 0.000 1.066 198 N HN 0.475 nan 8.380 nan 0.000 0.465 199 H N -0.693 118.428 119.070 0.084 0.000 2.917 199 H HA 0.392 4.942 4.556 -0.010 0.000 0.269 199 H C -1.333 174.113 175.328 0.197 0.000 1.488 199 H CA -0.866 55.239 56.048 0.095 0.000 1.173 199 H CB 0.695 30.421 29.762 -0.059 0.000 1.868 199 H HN 0.532 nan 8.280 nan 0.000 0.600 200 Y N -0.333 119.918 120.300 -0.082 0.000 2.615 200 Y HA 0.690 5.234 4.550 -0.009 0.000 0.341 200 Y C -1.748 174.040 175.900 -0.186 0.000 1.089 200 Y CA -1.446 56.481 58.100 -0.288 0.000 1.049 200 Y CB 1.616 39.776 38.460 -0.500 0.000 1.296 200 Y HN 0.491 nan 8.280 nan 0.000 0.470 201 L N 2.796 123.905 121.223 -0.189 0.000 2.296 201 L HA 0.459 4.793 4.340 -0.010 0.000 0.286 201 L C 0.061 176.872 176.870 -0.097 0.000 1.023 201 L CA -0.960 53.750 54.840 -0.217 0.000 0.812 201 L CB 1.844 43.807 42.059 -0.161 0.000 1.223 201 L HN 0.803 nan 8.230 nan 0.000 0.421 202 S N 2.288 117.920 115.700 -0.113 0.000 2.448 202 S HA 0.356 4.820 4.470 -0.010 0.000 0.279 202 S C 0.071 174.669 174.600 -0.004 0.000 1.195 202 S CA -0.564 57.650 58.200 0.023 0.000 1.051 202 S CB 0.136 63.355 63.200 0.032 0.000 0.948 202 S HN 0.673 nan 8.310 nan 0.000 0.493 203 T N 3.168 117.730 114.554 0.013 0.000 2.823 203 T HA 0.640 4.984 4.350 -0.010 0.000 0.279 203 T C -0.759 174.002 174.700 0.103 0.000 0.998 203 T CA -0.832 61.297 62.100 0.048 0.000 0.994 203 T CB 1.341 70.222 68.868 0.022 0.000 0.960 203 T HN 0.665 nan 8.240 nan 0.000 0.448 204 Q N 1.414 121.309 119.800 0.159 0.000 2.389 204 Q HA 0.724 5.058 4.340 -0.010 0.000 0.277 204 Q C -1.194 174.972 176.000 0.278 0.000 1.082 204 Q CA -0.982 54.931 55.803 0.182 0.000 0.810 204 Q CB 2.816 31.622 28.738 0.114 0.000 1.374 204 Q HN 0.826 nan 8.270 nan 0.000 0.422 205 S N 0.111 115.967 115.700 0.261 0.000 2.607 205 S HA 0.925 5.389 4.470 -0.010 0.000 0.273 205 S C -1.653 173.056 174.600 0.182 0.000 1.148 205 S CA -0.806 57.497 58.200 0.173 0.000 0.833 205 S CB 1.968 65.260 63.200 0.152 0.000 1.130 205 S HN 0.690 nan 8.310 nan 0.000 0.470 206 A N 1.390 124.269 122.820 0.099 0.000 2.520 206 A HA 0.787 5.101 4.320 -0.010 0.000 0.298 206 A C -1.730 175.942 177.584 0.147 0.000 1.051 206 A CA -0.667 51.453 52.037 0.138 0.000 0.690 206 A CB 0.900 19.969 19.000 0.116 0.000 1.281 206 A HN 0.671 nan 8.150 nan 0.000 0.402 207 L N 2.232 123.502 121.223 0.079 0.000 2.307 207 L HA 0.742 5.076 4.340 -0.010 0.000 0.284 207 L C 0.495 177.403 176.870 0.064 0.000 1.023 207 L CA -0.442 54.372 54.840 -0.043 0.000 0.810 207 L CB 1.653 43.365 42.059 -0.578 0.000 1.231 207 L HN 0.931 nan 8.230 nan 0.000 0.423 208 S N 2.101 117.956 115.700 0.259 0.000 2.840 208 S HA 0.756 5.220 4.470 -0.010 0.000 0.307 208 S C -1.089 173.695 174.600 0.307 0.000 1.180 208 S CA -1.036 57.375 58.200 0.352 0.000 0.846 208 S CB 2.711 66.109 63.200 0.331 0.000 1.233 208 S HN 0.415 nan 8.310 nan 0.000 0.548 209 K N 0.571 121.107 120.400 0.226 0.000 2.477 209 K HA 0.493 4.807 4.320 -0.010 0.000 0.255 209 K C -1.977 174.790 176.600 0.279 0.000 0.952 209 K CA -0.483 55.920 56.287 0.193 0.000 0.826 209 K CB 1.850 34.372 32.500 0.037 0.000 1.331 209 K HN 0.786 nan 8.250 nan 0.000 0.437 210 D N 2.358 123.012 120.400 0.423 0.000 2.359 210 D HA 0.253 4.887 4.640 -0.010 0.000 0.230 210 D C -1.752 174.614 176.300 0.110 0.000 1.118 210 D CA -2.166 51.920 54.000 0.144 0.000 0.844 210 D CB 1.442 42.225 40.800 -0.028 0.000 1.059 210 D HN 0.005 nan 8.370 nan 0.000 0.493 211 P HA -0.070 nan 4.420 nan 0.000 0.221 211 P C 0.539 177.857 177.300 0.029 0.000 1.145 211 P CA 0.740 63.875 63.100 0.059 0.000 0.795 211 P CB 0.322 32.047 31.700 0.041 0.000 0.775 212 N N -0.650 118.050 118.700 -0.000 0.000 2.336 212 N HA -0.020 4.714 4.740 -0.010 0.000 0.189 212 N C 0.385 175.860 175.510 -0.059 0.000 1.113 212 N CA 0.364 53.401 53.050 -0.022 0.000 0.858 212 N CB -0.001 38.472 38.487 -0.023 0.000 0.970 212 N HN 0.221 nan 8.380 nan 0.000 0.471 213 E N 1.414 121.543 120.200 -0.118 0.000 2.130 213 E HA 0.136 4.480 4.350 -0.010 0.000 0.284 213 E C 0.521 177.063 176.600 -0.097 0.000 1.018 213 E CA -0.266 55.998 56.400 -0.227 0.000 0.817 213 E CB 0.633 29.937 29.700 -0.660 0.000 1.078 213 E HN -0.245 nan 8.360 nan 0.000 0.396 214 K N 3.351 123.728 120.400 -0.038 0.000 2.305 214 K HA 0.122 4.436 4.320 -0.010 0.000 0.199 214 K C 0.273 176.914 176.600 0.067 0.000 1.047 214 K CA 0.379 56.681 56.287 0.025 0.000 0.976 214 K CB -0.012 32.497 32.500 0.014 0.000 0.765 214 K HN 0.432 nan 8.250 nan 0.000 0.474 215 R N 1.526 122.062 120.500 0.060 0.000 2.679 215 R HA 0.044 4.378 4.340 -0.010 0.000 0.269 215 R C 0.033 176.486 176.300 0.255 0.000 1.076 215 R CA -0.429 55.743 56.100 0.121 0.000 1.160 215 R CB 0.236 30.592 30.300 0.093 0.000 1.054 215 R HN -0.056 nan 8.270 nan 0.000 0.507 216 D N 1.980 122.532 120.400 0.253 0.000 2.371 216 D HA 0.016 4.650 4.640 -0.010 0.000 0.256 216 D C -0.548 176.048 176.300 0.493 0.000 1.193 216 D CA 0.557 54.761 54.000 0.339 0.000 0.881 216 D CB 0.321 41.287 40.800 0.278 0.000 1.143 216 D HN 0.532 nan 8.370 nan 0.000 0.473 217 H N 1.545 120.723 119.070 0.181 0.000 2.981 217 H HA 0.500 5.050 4.556 -0.010 0.000 0.327 217 H C -1.659 173.245 175.328 -0.706 0.000 1.342 217 H CA -1.142 54.816 56.048 -0.149 0.000 1.123 217 H CB 0.919 30.640 29.762 -0.069 0.000 1.851 217 H HN 0.406 nan 8.280 nan 0.000 0.531 218 M N 2.579 121.702 119.600 -0.795 0.000 2.271 218 M HA 0.406 4.880 4.480 -0.010 0.000 0.285 218 M C -1.971 174.277 176.300 -0.087 0.000 1.059 218 M CA -0.858 54.078 55.300 -0.607 0.000 0.940 218 M CB 1.614 33.664 32.600 -0.917 0.000 1.636 218 M HN 0.444 nan 8.290 nan 0.000 0.460 219 I N 5.130 125.719 120.570 0.031 0.000 2.342 219 I HA 0.285 4.449 4.170 -0.010 0.000 0.291 219 I C -1.165 174.944 176.117 -0.013 0.000 1.010 219 I CA -0.325 60.968 61.300 -0.012 0.000 1.308 219 I CB 0.614 38.648 38.000 0.057 0.000 1.400 219 I HN 0.705 nan 8.210 nan 0.000 0.488 220 Y N 7.343 127.437 120.300 -0.343 0.000 2.391 220 Y HA 0.600 5.144 4.550 -0.011 0.000 0.341 220 Y C -1.555 174.036 175.900 -0.516 0.000 0.965 220 Y CA -1.219 56.749 58.100 -0.220 0.000 1.067 220 Y CB 1.549 40.040 38.460 0.052 0.000 1.199 220 Y HN 0.328 nan 8.280 nan 0.000 0.450 221 F N 4.191 123.707 119.950 -0.723 0.000 2.507 221 F HA 0.540 5.062 4.527 -0.009 0.000 0.325 221 F C -0.197 175.030 175.800 -0.956 0.000 1.116 221 F CA -0.762 56.840 58.000 -0.664 0.000 0.930 221 F CB 2.052 40.901 39.000 -0.252 0.000 1.146 221 F HN 0.462 nan 8.300 nan 0.000 0.447 222 E N 2.420 122.135 120.200 -0.809 0.000 2.340 222 E HA 0.644 4.988 4.350 -0.010 0.000 0.273 222 E C -1.992 174.116 176.600 -0.819 0.000 0.891 222 E CA -0.768 55.288 56.400 -0.574 0.000 0.757 222 E CB 1.995 31.536 29.700 -0.265 0.000 1.231 222 E HN 0.470 nan 8.360 nan 0.000 0.439 223 F N 1.954 121.893 119.950 -0.019 0.000 2.562 223 F HA 0.480 5.001 4.527 -0.009 0.000 0.319 223 F C -0.855 174.947 175.800 0.004 0.000 1.154 223 F CA -0.786 57.218 58.000 0.006 0.000 0.931 223 F CB 1.955 40.953 39.000 -0.002 0.000 1.198 223 F HN 0.085 nan 8.300 nan 0.000 0.444 224 V N 2.057 122.045 119.914 0.123 0.000 2.668 224 V HA 0.675 4.789 4.120 -0.010 0.000 0.304 224 V C -0.713 175.382 176.094 0.001 0.000 1.071 224 V CA -0.590 61.736 62.300 0.042 0.000 0.894 224 V CB 2.357 34.180 31.823 0.000 0.000 1.008 224 V HN 0.794 nan 8.190 nan 0.000 0.425 225 T N 3.272 117.788 114.554 -0.064 0.000 2.921 225 T HA 0.718 5.062 4.350 -0.010 0.000 0.297 225 T C 0.001 174.527 174.700 -0.290 0.000 1.013 225 T CA -0.280 61.736 62.100 -0.141 0.000 0.990 225 T CB 1.860 70.680 68.868 -0.081 0.000 1.023 225 T HN 1.005 nan 8.240 nan 0.000 0.447 226 A N 2.189 124.726 122.820 -0.471 0.000 2.407 226 A HA 0.828 5.142 4.320 -0.010 0.000 0.248 226 A C 0.250 177.535 177.584 -0.498 0.000 1.082 226 A CA -0.357 51.311 52.037 -0.615 0.000 0.785 226 A CB 0.055 18.317 19.000 -1.230 0.000 1.020 226 A HN 1.217 nan 8.150 nan 0.000 0.489 227 A N 0.452 122.919 122.820 -0.588 0.000 2.572 227 A HA 0.784 5.098 4.320 -0.010 0.000 0.295 227 A C -0.070 177.315 177.584 -0.333 0.000 1.072 227 A CA -0.042 51.689 52.037 -0.510 0.000 0.691 227 A CB 0.878 19.476 19.000 -0.671 0.000 1.291 227 A HN 2.304 nan 8.150 nan 0.000 0.404 228 A N 0.933 123.713 122.820 -0.066 0.000 2.340 228 A HA 0.674 4.988 4.320 -0.010 0.000 0.268 228 A C 0.205 177.924 177.584 0.224 0.000 1.100 228 A CA -0.269 51.813 52.037 0.074 0.000 0.803 228 A CB -0.063 18.996 19.000 0.099 0.000 1.043 228 A HN 0.752 nan 8.150 nan 0.000 0.488 229 I N 0.000 120.717 120.570 0.245 0.000 2.984 229 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 229 I CA 0.000 61.460 61.300 0.266 0.000 1.566 229 I CB 0.000 38.142 38.000 0.236 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494